# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cgl0105_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2001278'
loop_
_audit_author_name
_audit_author_address
'Chang-Gen Lin'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C18 H31 Mn0.5 Mo3 N3 O15), 4(C3 H7 N O), 3(C16 H36 N)'
_chemical_formula_sum            'C96 H198 Mn Mo6 N13 O34'
_chemical_formula_weight         2709.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo Mn6 O40'
_chemical_oxdiff_usercomment     'flat plate'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

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

_cell_length_a                   18.48700(10)
_cell_length_b                   19.4071(2)
_cell_length_c                   19.6357(2)
_cell_angle_alpha                71.6880(10)
_cell_angle_beta                 79.9100(10)
_cell_angle_gamma                74.2640(10)
_cell_volume                     6406.18(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    70041
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.4020
_cell_measurement_theta_min      2.2490
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.34a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            169448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  57.80   0.65    3.00    --   -0.17  57.00-120.00  112
  2  ω    -23.00   2.35   0.65    3.00    --   -0.17  77.00 -60.00   39
  3  ω    -25.00  64.05   0.65    3.00    --   -0.17  19.00-150.00  137
  4  ω    -15.00  63.00   0.65    3.00    --   -0.17  37.00 -30.00  120
  5  ω    -23.00  49.80   0.65    3.00    --   -0.17  77.00  30.00  112
  6  ω    -15.00  57.80   0.65    3.00    --   -0.17  57.00  90.00  112
  7  ω    -21.00  51.80   0.65    3.00    --   -0.17  73.00 158.00  112
  8  ω    -59.00  14.45   0.65    3.00    --   -0.17 -57.00 -90.00  113
  9  ω    -53.00  19.80   0.65    3.00    --   -0.17 -73.00  29.00  112
 10  ω    -18.00  31.40   0.65    3.00    --   -0.17 -99.00 150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0078241000
_diffrn_orient_matrix_UB_12      0.0330237000
_diffrn_orient_matrix_UB_13      0.0021720000
_diffrn_orient_matrix_UB_21      -0.0194913000
_diffrn_orient_matrix_UB_22      0.0208355000
_diffrn_orient_matrix_UB_23      -0.0308162000
_diffrn_orient_matrix_UB_31      -0.0341082000
_diffrn_orient_matrix_UB_32      0.0064165000
_diffrn_orient_matrix_UB_33      0.0225301000
_diffrn_oxdiff_digest_frames     
;
019ca561b523391af98be328bfacc6d881000268e72
;
_diffrn_oxdiff_digest_hkl        
;
01e64887ee8734721dce167546b3ea2d04628e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28074
_reflns_number_total             35252
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1332
_refine_ls_number_reflns         35252
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+6.2991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-C67 = C60-C59 = C80-C79 = C84-C83 = C72-C71
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C60) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4.a Ternary CH refined with riding coordinates:
 C10(H10), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C11(H11A,H11B), C15(H15A,H15B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B),
  C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C30(H30A,
 H30B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B),
  C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N4(H4), N5(H5), C85(H85), C88(H88), C91(H91), C94(H94)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C),
 C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C64(H64A,H64B,
 H64C), C68(H68A,H68B,H68C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C80(H80A,
 H80B,H80C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.01995(2) 0.40025(2) 0.89549(2) 0.02487(4) Uani 1 1 d . . . . .
Mo2 Mo -0.12211(2) 0.57846(2) 0.87255(2) 0.02399(4) Uani 1 1 d . . . . .
Mo3 Mo -0.09851(2) 0.67984(2) 0.97355(2) 0.02573(4) Uani 1 1 d . . . . .
Mo4 Mo 0.64416(2) 0.55588(2) 0.53118(2) 0.02249(4) Uani 1 1 d . . . . .
Mo5 Mo 0.65593(2) 0.37295(2) 0.56079(2) 0.02395(4) Uani 1 1 d . . . . .
Mo6 Mo 0.48683(2) 0.68305(2) 0.47252(2) 0.02421(4) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.500000 1.000000 0.01852(8) Uani 1 2 d S T P . .
Mn2 Mn 0.500000 0.500000 0.500000 0.01728(8) Uani 1 2 d S T P . .
O1 O -0.16516(10) 0.71392(11) 1.03364(11) 0.0408(4) Uani 1 1 d . . . . .
O2 O -0.09333(11) 0.75391(10) 0.89936(11) 0.0388(4) Uani 1 1 d . . . . .
O3 O -0.00761(9) 0.66902(8) 1.01330(9) 0.0265(3) Uani 1 1 d . . . . .
O4 O -0.15961(8) 0.62696(9) 0.94799(9) 0.0261(3) Uani 1 1 d . . . . .
O5 O -0.12351(10) 0.65087(10) 0.79640(10) 0.0370(4) Uani 1 1 d . . . . .
O6 O -0.02163(8) 0.59655(8) 0.91309(8) 0.0236(3) Uani 1 1 d . . . . .
O7 O -0.20184(9) 0.54791(10) 0.87766(10) 0.0342(4) Uani 1 1 d . . . . .
O8 O 0.08241(8) 0.52884(8) 1.02408(8) 0.0229(3) Uani 1 1 d . . . . .
O9 O -0.04426(9) 0.50340(9) 0.84108(8) 0.0265(3) Uani 1 1 d . . . . .
O10 O 0.06663(8) 0.44336(8) 0.93928(8) 0.0230(3) Uani 1 1 d . . . . .
O11 O 0.05008(11) 0.36731(10) 0.83678(10) 0.0367(4) Uani 1 1 d . . . . .
O12 O -0.09661(10) 0.37079(10) 0.88893(10) 0.0352(4) Uani 1 1 d . . . . .
O13 O 0.48790(11) 0.72427(10) 0.53716(10) 0.0377(4) Uani 1 1 d . . . . .
O14 O 0.47846(10) 0.75276(10) 0.39377(10) 0.0372(4) Uani 1 1 d . . . . .
O15 O 0.38589(9) 0.66732(9) 0.49857(9) 0.0260(3) Uani 1 1 d . . . . .
O16 O 0.59158(9) 0.63550(8) 0.45756(8) 0.0247(3) Uani 1 1 d . . . . .
O17 O 0.51362(8) 0.56016(8) 0.55807(8) 0.0226(3) Uani 1 1 d . . . . .
O18 O 0.39252(8) 0.51463(8) 0.52946(8) 0.0217(3) Uani 1 1 d . . . . .
O19 O 0.52538(8) 0.40296(9) 0.58175(8) 0.0235(3) Uani 1 1 d . . . . .
O20 O 0.73257(9) 0.54616(10) 0.48627(9) 0.0325(4) Uani 1 1 d . . . . .
O21 O 0.64463(10) 0.60137(9) 0.59252(9) 0.0314(4) Uani 1 1 d . . . . .
O22 O 0.64693(9) 0.45744(9) 0.59541(8) 0.0249(3) Uani 1 1 d . . . . .
O23 O 0.74454(9) 0.36577(10) 0.51642(10) 0.0358(4) Uani 1 1 d . . . . .
O24 O 0.66365(11) 0.30326(10) 0.63910(10) 0.0379(4) Uani 1 1 d . . . . .
O25 O 0.49834(10) 0.44770(11) 0.78658(9) 0.0372(4) Uani 1 1 d . . . . .
O26 O 0.45192(12) 0.33213(15) 1.00796(14) 0.0642(7) Uani 1 1 d . . . . .
O27 O 0.3355(3) 0.02647(17) 1.1343(2) 0.1137(14) Uani 1 1 d . . . . .
O28 O 0.18052(12) 0.68821(11) 0.85822(11) 0.0460(5) Uani 1 1 d . . . . .
O29 O 0.24924(17) 0.84170(13) 0.65700(12) 0.0699(8) Uani 1 1 d . . . . .
O30 O 0.12543(15) 0.93432(14) 0.34079(13) 0.0646(7) Uani 1 1 d . . . . .
O31 O 0.21915(11) 0.51456(13) 0.71607(10) 0.0441(5) Uani 1 1 d . . . . .
O32 O 0.0948(3) 1.0819(3) 0.7860(3) 0.1441(18) Uani 1 1 d . . . . .
O33 O 0.3102(4) 1.0509(4) 0.8193(4) 0.183(2) Uiso 1 1 d . . . . .
O34 O 0.3510(5) 0.8355(5) 0.0548(4) 0.226(3) Uiso 1 1 d . . . . .
N1 N 0.17981(11) 0.57980(11) 0.83707(10) 0.0277(4) Uani 1 1 d . . . . .
H1 H 0.203314 0.549268 0.812480 0.033 Uiso 1 1 calc R . . . .
N2 N 0.29857(13) 0.78658(12) 0.56956(12) 0.0373(5) Uani 1 1 d . . . . .
H2 H 0.331601 0.750539 0.557528 0.045 Uiso 1 1 calc R . . . .
N3 N 0.16836(15) 0.89425(13) 0.39171(13) 0.0462(6) Uani 1 1 d . . . . .
N4 N 0.39651(11) 0.47722(11) 0.72453(10) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.347977 0.486930 0.728520 0.031 Uiso 1 1 calc R . . . .
N5 N 0.33170(14) 0.32620(14) 1.04385(14) 0.0469(6) Uani 1 1 d . . . . .
H5 H 0.285100 0.349938 1.045349 0.056 Uiso 1 1 calc R . . . .
N6 N 0.3332(2) 0.09744(18) 1.11186(19) 0.0763(10) Uani 1 1 d . . . . .
N7 N 0.02631(13) 0.90623(12) 0.78982(13) 0.0384(5) Uani 1 1 d . . . . .
N8 N 0.26299(16) 0.22935(15) 0.61131(15) 0.0528(7) Uani 1 1 d . . . . .
N9 N -0.27880(13) 0.44235(13) 0.78852(11) 0.0355(5) Uani 1 1 d . . . . .
N10 N 0.12976(13) 0.53222(16) 0.64188(13) 0.0455(6) Uani 1 1 d . . . . .
N11 N 0.0899(2) 1.1572(2) 0.8540(2) 0.0779(10) Uani 1 1 d . . . . .
N12 N 0.4255(2) 0.8117(2) 0.1435(2) 0.0859(11) Uiso 1 1 d . . . . .
N13 N 0.3262(3) 0.9262(3) 0.8349(3) 0.1239(17) Uiso 1 1 d . . . . .
C1 C 0.13377(13) 0.56057(13) 0.96567(12) 0.0269(4) Uani 1 1 d . . . . .
H1A H 0.185203 0.533823 0.975044 0.032 Uiso 1 1 calc R . . . .
H1B H 0.128788 0.612195 0.963739 0.032 Uiso 1 1 calc R . . . .
C2 C 0.04429(12) 0.61030(13) 0.86554(12) 0.0275(4) Uani 1 1 d . . . . .
H2A H 0.047227 0.661209 0.858797 0.033 Uiso 1 1 calc R . . . .
H2B H 0.039016 0.605783 0.818937 0.033 Uiso 1 1 calc R . . . .
C3 C 0.11886(12) 0.55707(12) 0.89250(12) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.12516(13) 0.47596(13) 0.89357(13) 0.0275(4) Uani 1 1 d . . . . .
H4A H 0.123962 0.474632 0.844810 0.033 Uiso 1 1 calc R . . . .
H4B H 0.173611 0.445872 0.909496 0.033 Uiso 1 1 calc R . . . .
C5 C 0.20175(14) 0.64473(14) 0.82173(13) 0.0321(5) Uani 1 1 d . . . . .
C6 C 0.25423(14) 0.66134(15) 0.75268(14) 0.0343(5) Uani 1 1 d . . . . .
H6A H 0.280549 0.614833 0.741972 0.041 Uiso 1 1 calc R . . . .
H6B H 0.224359 0.691667 0.713142 0.041 Uiso 1 1 calc R . . . .
C7 C 0.31184(15) 0.70184(16) 0.75805(14) 0.0369(6) Uani 1 1 d . . . . .
H7A H 0.349369 0.667325 0.789081 0.044 Uiso 1 1 calc R . . . .
H7B H 0.286725 0.741727 0.779816 0.044 Uiso 1 1 calc R . . . .
C8 C 0.35116(15) 0.73451(16) 0.68424(15) 0.0401(6) Uani 1 1 d . . . . .
H8A H 0.389742 0.756958 0.690133 0.048 Uiso 1 1 calc R . . . .
H8B H 0.375643 0.694878 0.661968 0.048 Uiso 1 1 calc R . . . .
C9 C 0.29522(16) 0.79268(14) 0.63587(14) 0.0380(6) Uani 1 1 d . . . . .
C10 C 0.24849(15) 0.83853(14) 0.51660(14) 0.0355(5) Uani 1 1 d . . . . .
H10 H 0.227459 0.884981 0.530234 0.043 Uiso 1 1 calc R . . . .
C11 C 0.29164(16) 0.85539(15) 0.44205(15) 0.0408(6) Uani 1 1 d . . . . .
H11A H 0.310909 0.809426 0.428291 0.049 Uiso 1 1 calc R . . . .
H11B H 0.334558 0.874131 0.444144 0.049 Uiso 1 1 calc R . . . .
C12 C 0.24343(18) 0.91229(15) 0.38453(15) 0.0441(7) Uani 1 1 d . . . . .
C13 C 0.2303(2) 0.99138(16) 0.39150(18) 0.0566(9) Uani 1 1 d . . . . .
H13A H 0.194167 1.024985 0.359440 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.277121 1.007001 0.379216 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.211501 0.991656 0.440213 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.2824(2) 0.90735(19) 0.31037(17) 0.0590(9) Uani 1 1 d . . . . .
H14A H 0.289169 0.857662 0.307032 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.330802 0.919247 0.303717 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.251890 0.942055 0.273737 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.18452(16) 0.80462(14) 0.51320(15) 0.0382(6) Uani 1 1 d . . . . .
H15A H 0.157651 0.792006 0.560836 0.046 Uiso 1 1 calc R . . . .
H15B H 0.205854 0.758722 0.499671 0.046 Uiso 1 1 calc R . . . .
C16 C 0.12836(17) 0.85615(16) 0.45988(15) 0.0416(6) Uani 1 1 d . . . . .
C17 C 0.0842(2) 0.8095(2) 0.4408(2) 0.0570(8) Uani 1 1 d . . . . .
H17A H 0.051295 0.841063 0.404796 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.054807 0.786919 0.483151 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.118930 0.771231 0.422408 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.07348(18) 0.91604(18) 0.49168(17) 0.0498(7) Uani 1 1 d . . . . .
H18A H 0.101662 0.941690 0.508006 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.041745 0.892761 0.531539 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.042758 0.951068 0.455332 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.48112(13) 0.54370(13) 0.63212(11) 0.0262(4) Uani 1 1 d . . . . .
H19A H 0.447995 0.588923 0.640838 0.031 Uiso 1 1 calc R . . . .
H19B H 0.521249 0.527432 0.663505 0.031 Uiso 1 1 calc R . . . .
C20 C 0.37022(12) 0.50684(13) 0.60425(11) 0.0247(4) Uani 1 1 d . . . . .
H20A H 0.339508 0.470276 0.621995 0.030 Uiso 1 1 calc R . . . .
H20B H 0.338868 0.554110 0.609725 0.030 Uiso 1 1 calc R . . . .
C21 C 0.43596(12) 0.48292(12) 0.65134(11) 0.0234(4) Uani 1 1 d . . . . .
C22 C 0.48612(13) 0.40547(12) 0.65115(11) 0.0253(4) Uani 1 1 d . . . . .
H22A H 0.522785 0.391210 0.685820 0.030 Uiso 1 1 calc R . . . .
H22B H 0.454929 0.369330 0.666453 0.030 Uiso 1 1 calc R . . . .
C23 C 0.43034(13) 0.45801(13) 0.78572(12) 0.0276(4) Uani 1 1 d . . . . .
C24 C 0.37775(14) 0.44740(16) 0.85504(12) 0.0331(5) Uani 1 1 d . . . . .
H24A H 0.378892 0.394715 0.875633 0.040 Uiso 1 1 calc R . . . .
H24B H 0.326535 0.473152 0.843957 0.040 Uiso 1 1 calc R . . . .
C25 C 0.39902(19) 0.47652(18) 0.91036(14) 0.0449(7) Uani 1 1 d . . . . .
H25A H 0.385151 0.530618 0.895626 0.054 Uiso 1 1 calc R . . . .
H25B H 0.453262 0.460985 0.912488 0.054 Uiso 1 1 calc R . . . .
C26 C 0.3593(2) 0.44742(17) 0.98511(14) 0.0472(7) Uani 1 1 d . . . . .
H26A H 0.370030 0.470634 1.018173 0.057 Uiso 1 1 calc R . . . .
H26B H 0.305144 0.460920 0.982533 0.057 Uiso 1 1 calc R . . . .
C27 C 0.38518(16) 0.36362(17) 1.01330(14) 0.0413(6) Uani 1 1 d . . . . .
C28 C 0.35111(18) 0.24562(17) 1.07473(17) 0.0497(7) Uani 1 1 d . . . . .
H28 H 0.399353 0.231398 1.095464 0.060 Uiso 1 1 calc R . . . .
C29 C 0.2917(2) 0.22250(19) 1.13296(18) 0.0577(9) Uani 1 1 d . . . . .
H29A H 0.243493 0.239232 1.112941 0.069 Uiso 1 1 calc R . . . .
H29B H 0.288199 0.247305 1.169699 0.069 Uiso 1 1 calc R . . . .
C30 C 0.3591(2) 0.20646(19) 1.01663(18) 0.0556(8) Uani 1 1 d . . . . .
H30A H 0.311913 0.222156 0.994919 0.067 Uiso 1 1 calc R . . . .
H30B H 0.397836 0.222488 0.979249 0.067 Uiso 1 1 calc R . . . .
C31 C 0.3792(3) 0.1222(2) 1.0436(2) 0.0757(12) Uani 1 1 d . . . . .
C32 C 0.3062(2) 0.13771(19) 1.16869(18) 0.0610(9) Uani 1 1 d . . . . .
C33 C 0.2318(3) 0.1204(2) 1.2057(2) 0.0839(14) Uani 1 1 d . . . . .
H33A H 0.196851 0.133256 1.170373 0.126 Uiso 1 1 calc GR . . . .
H33B H 0.211852 0.148855 1.239686 0.126 Uiso 1 1 calc GR . . . .
H33C H 0.239460 0.068170 1.230462 0.126 Uiso 1 1 calc GR . . . .
C34 C 0.3640(3) 0.1111(2) 1.2230(2) 0.0843(13) Uani 1 1 d . . . . .
H34A H 0.375266 0.057667 1.240134 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.344056 0.131681 1.262837 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.409358 0.127273 1.200437 0.127 Uiso 1 1 calc GR . . . .
C35 C 0.3668(5) 0.0895(3) 0.9884(3) 0.147(3) Uani 1 1 d . . . . .
H35A H 0.386739 0.036454 1.002765 0.220 Uiso 1 1 calc GR . . . .
H35B H 0.392089 0.110986 0.942705 0.220 Uiso 1 1 calc GR . . . .
H35C H 0.313719 0.099850 0.984321 0.220 Uiso 1 1 calc GR . . . .
C36 C 0.4634(3) 0.0936(3) 1.0596(4) 0.127(3) Uani 1 1 d . . . . .
H36A H 0.473004 0.118267 1.091270 0.191 Uiso 1 1 calc GR . . . .
H36B H 0.495377 0.103991 1.015247 0.191 Uiso 1 1 calc GR . . . .
H36C H 0.473765 0.040716 1.082024 0.191 Uiso 1 1 calc GR . . . .
C37 C 0.0589(2) 0.84375(16) 0.85354(16) 0.0473(7) Uani 1 1 d . . . . .
H37A H 0.018419 0.821487 0.882325 0.057 Uiso 1 1 calc R . . . .
H37B H 0.095157 0.805568 0.835205 0.057 Uiso 1 1 calc R . . . .
C38 C 0.0973(3) 0.8664(2) 0.9021(2) 0.0655(10) Uani 1 1 d . . . . .
H38A H 0.063948 0.908343 0.916921 0.079 Uiso 1 1 calc R . . . .
H38B H 0.142846 0.881526 0.876395 0.079 Uiso 1 1 calc R . . . .
C39 C 0.1173(3) 0.7996(2) 0.9687(2) 0.0723(12) Uani 1 1 d . . . . .
H39A H 0.071496 0.784603 0.993725 0.087 Uiso 1 1 calc R . . . .
H39B H 0.150264 0.757889 0.953313 0.087 Uiso 1 1 calc R . . . .
C40 C 0.1559(4) 0.8190(3) 1.0196(3) 0.1026(18) Uani 1 1 d . . . . .
H40A H 0.199143 0.837486 0.993947 0.154 Uiso 1 1 calc GR . . . .
H40B H 0.171851 0.775195 1.058214 0.154 Uiso 1 1 calc GR . . . .
H40C H 0.121368 0.856583 1.038965 0.154 Uiso 1 1 calc GR . . . .
C41 C -0.02742(18) 0.97065(16) 0.81410(17) 0.0461(7) Uani 1 1 d . . . . .
H41A H 0.002198 0.997737 0.827594 0.055 Uiso 1 1 calc R . . . .
H41B H -0.053853 1.004492 0.773434 0.055 Uiso 1 1 calc R . . . .
C42 C -0.0850(2) 0.9490(2) 0.8762(2) 0.0644(10) Uani 1 1 d . . . . .
H42A H -0.112642 0.918793 0.864704 0.077 Uiso 1 1 calc R . . . .
H42B H -0.059355 0.919043 0.918577 0.077 Uiso 1 1 calc R . . . .
C43 C -0.1397(3) 1.0159(3) 0.8927(3) 0.0895(15) Uani 1 1 d . . . . .
H43A H -0.111030 1.048957 0.897476 0.107 Uiso 1 1 calc R . . . .
H43B H -0.168788 1.042353 0.851781 0.107 Uiso 1 1 calc R . . . .
C44 C -0.1924(4) 1.0010(4) 0.9575(4) 0.126(2) Uani 1 1 d . . . . .
H44A H -0.213901 0.960838 0.958404 0.189 Uiso 1 1 calc GR . . . .
H44B H -0.231964 1.044946 0.957098 0.189 Uiso 1 1 calc GR . . . .
H44C H -0.166032 0.987412 0.999455 0.189 Uiso 1 1 calc GR . . . .
C45 C 0.09116(16) 0.93489(15) 0.73958(16) 0.0413(6) Uani 1 1 d . . . . .
H45A H 0.116097 0.955336 0.765634 0.050 Uiso 1 1 calc R . . . .
H45B H 0.127550 0.892686 0.727919 0.050 Uiso 1 1 calc R . . . .
C46 C 0.07046(17) 0.99357(16) 0.66970(17) 0.0449(6) Uani 1 1 d . . . . .
H46A H 0.032858 1.035839 0.679872 0.054 Uiso 1 1 calc R . . . .
H46B H 0.049188 0.973080 0.640762 0.054 Uiso 1 1 calc R . . . .
C47 C 0.14090(19) 1.01884(17) 0.62852(19) 0.0524(8) Uani 1 1 d . . . . .
H47A H 0.161906 1.038442 0.658435 0.063 Uiso 1 1 calc R . . . .
H47B H 0.178232 0.975850 0.619543 0.063 Uiso 1 1 calc R . . . .
C48 C 0.1266(2) 1.07792(18) 0.55713(19) 0.0570(8) Uani 1 1 d . . . . .
H48A H 0.105990 1.058997 0.527015 0.085 Uiso 1 1 calc GR . . . .
H48B H 0.173323 1.090471 0.533590 0.085 Uiso 1 1 calc GR . . . .
H48C H 0.091542 1.121664 0.565628 0.085 Uiso 1 1 calc GR . . . .
C49 C -0.01792(16) 0.87595(15) 0.75203(15) 0.0399(6) Uani 1 1 d . . . . .
H49A H -0.057219 0.856947 0.786670 0.048 Uiso 1 1 calc R . . . .
H49B H -0.042628 0.917145 0.714482 0.048 Uiso 1 1 calc R . . . .
C50 C 0.02701(18) 0.81494(16) 0.71844(15) 0.0425(6) Uani 1 1 d . . . . .
H50A H 0.055855 0.774885 0.754014 0.051 Uiso 1 1 calc R . . . .
H50B H 0.062092 0.834635 0.678910 0.051 Uiso 1 1 calc R . . . .
C51 C -0.0265(2) 0.7852(2) 0.6909(2) 0.0569(8) Uani 1 1 d . . . . .
H51A H -0.063033 0.768458 0.730467 0.068 Uiso 1 1 calc R . . . .
H51B H -0.054012 0.825638 0.654609 0.068 Uiso 1 1 calc R . . . .
C52 C 0.0121(2) 0.7217(2) 0.6589(2) 0.0667(11) Uani 1 1 d . . . . .
H52A H 0.045560 0.738762 0.617355 0.100 Uiso 1 1 calc GR . . . .
H52B H -0.025166 0.704027 0.644863 0.100 Uiso 1 1 calc GR . . . .
H52C H 0.040519 0.681817 0.694024 0.100 Uiso 1 1 calc GR . . . .
C53 C 0.2761(2) 0.26480(19) 0.53105(19) 0.0570(8) Uani 1 1 d . . . . .
H53A H 0.329796 0.261789 0.518423 0.068 Uiso 1 1 calc R . . . .
H53B H 0.250817 0.317247 0.520537 0.068 Uiso 1 1 calc R . . . .
C54 C 0.2491(3) 0.2304(2) 0.4830(2) 0.0705(11) Uani 1 1 d . . . . .
H54A H 0.194708 0.236957 0.491868 0.085 Uiso 1 1 calc R . . . .
H54B H 0.271770 0.177297 0.494666 0.085 Uiso 1 1 calc R . . . .
C55 C 0.2706(3) 0.2671(3) 0.4032(2) 0.0832(13) Uani 1 1 d . . . . .
H55A H 0.251768 0.320773 0.392666 0.100 Uiso 1 1 calc R . . . .
H55B H 0.325153 0.256796 0.393505 0.100 Uiso 1 1 calc R . . . .
C56 C 0.2379(4) 0.2382(4) 0.3543(3) 0.117(2) Uani 1 1 d . . . . .
H56A H 0.251362 0.262648 0.304840 0.175 Uiso 1 1 calc GR . . . .
H56B H 0.183881 0.248310 0.363913 0.175 Uiso 1 1 calc GR . . . .
H56C H 0.257818 0.185349 0.363534 0.175 Uiso 1 1 calc GR . . . .
C57 C 0.3155(2) 0.1513(2) 0.6321(2) 0.0662(10) Uani 1 1 d . . . . .
H57A H 0.303721 0.128259 0.682943 0.079 Uiso 1 1 calc R . . . .
H57B H 0.304324 0.121468 0.605581 0.079 Uiso 1 1 calc R . . . .
C58 C 0.3992(3) 0.1481(3) 0.6186(3) 0.0928(16) Uani 1 1 d . . . . .
H58A H 0.412754 0.167078 0.567334 0.111 Uiso 1 1 calc R . . . .
H58B H 0.411000 0.179703 0.642798 0.111 Uiso 1 1 calc R . . . .
C59 C 0.4447(3) 0.0693(3) 0.6457(4) 0.114(2) Uani 1 1 d D . . . .
H59A H 0.426373 0.048548 0.695383 0.136 Uiso 1 1 calc R . . . .
H59B H 0.436911 0.039346 0.617537 0.136 Uiso 1 1 calc R . . . .
C60 C 0.5236(5) 0.0643(5) 0.6418(7) 0.254(7) Uani 1 1 d D U . . .
H60A H 0.539378 0.096926 0.596923 0.381 Uiso 1 1 calc GR . . . .
H60B H 0.550910 0.013911 0.644832 0.381 Uiso 1 1 calc GR . . . .
H60C H 0.533698 0.078772 0.681052 0.381 Uiso 1 1 calc GR . . . .
C61 C 0.1832(2) 0.21916(19) 0.63337(19) 0.0545(8) Uani 1 1 d . . . . .
H61A H 0.174371 0.187660 0.607360 0.065 Uiso 1 1 calc R . . . .
H61B H 0.178978 0.192842 0.684316 0.065 Uiso 1 1 calc R . . . .
C62 C 0.1222(2) 0.2896(2) 0.6205(2) 0.0650(10) Uani 1 1 d . . . . .
H62A H 0.133125 0.322345 0.573229 0.078 Uiso 1 1 calc R . . . .
H62B H 0.121484 0.315014 0.656089 0.078 Uiso 1 1 calc R . . . .
C63 C 0.0459(2) 0.2738(3) 0.6251(3) 0.0960(17) Uani 1 1 d . . . . .
H63A H 0.045465 0.252733 0.586514 0.115 Uiso 1 1 calc R . . . .
H63B H 0.037625 0.236866 0.670469 0.115 Uiso 1 1 calc R . . . .
C64 C -0.0178(3) 0.3419(3) 0.6200(4) 0.1082(19) Uani 1 1 d . . . . .
H64A H -0.004728 0.382535 0.581292 0.162 Uiso 1 1 calc GR . . . .
H64B H -0.026902 0.354955 0.664478 0.162 Uiso 1 1 calc GR . . . .
H64C H -0.062631 0.331554 0.610864 0.162 Uiso 1 1 calc GR . . . .
C65 C 0.2801(2) 0.2811(2) 0.6475(2) 0.0631(10) Uani 1 1 d . . . . .
H65A H 0.331621 0.286177 0.631519 0.076 Uiso 1 1 calc R . . . .
H65B H 0.247023 0.330074 0.631381 0.076 Uiso 1 1 calc R . . . .
C66 C 0.2712(3) 0.2564(3) 0.7271(2) 0.0878(15) Uani 1 1 d . . . . .
H66A H 0.298907 0.205024 0.744107 0.105 Uiso 1 1 calc R . . . .
H66B H 0.218341 0.259018 0.744263 0.105 Uiso 1 1 calc R . . . .
C67 C 0.3013(4) 0.3066(3) 0.7567(3) 0.109(2) Uani 1 1 d D . . . .
H67A H 0.353592 0.304857 0.737359 0.131 Uiso 1 1 calc R . . . .
H67B H 0.272933 0.357606 0.739232 0.131 Uiso 1 1 calc R . . . .
C68 C 0.2974(6) 0.2881(5) 0.8294(4) 0.186(4) Uani 1 1 d D U . . .
H68A H 0.317036 0.322167 0.843326 0.278 Uiso 1 1 calc GR . . . .
H68B H 0.326665 0.238260 0.847274 0.278 Uiso 1 1 calc GR . . . .
H68C H 0.245736 0.290852 0.849172 0.278 Uiso 1 1 calc GR . . . .
C69 C -0.34915(15) 0.50194(16) 0.76530(14) 0.0383(6) Uani 1 1 d . . . . .
H69A H -0.348506 0.513492 0.713441 0.046 Uiso 1 1 calc R . . . .
H69B H -0.392855 0.481393 0.787036 0.046 Uiso 1 1 calc R . . . .
C70 C -0.35908(18) 0.57331(18) 0.78404(18) 0.0509(7) Uani 1 1 d . . . . .
H70A H -0.320232 0.598888 0.756732 0.061 Uiso 1 1 calc R . . . .
H70B H -0.354156 0.562560 0.834928 0.061 Uiso 1 1 calc R . . . .
C71 C -0.4371(2) 0.6232(2) 0.7666(2) 0.0584(9) Uani 1 1 d D . . . .
H71A H -0.440398 0.636022 0.715159 0.070 Uiso 1 1 calc R . . . .
H71B H -0.475364 0.595671 0.791130 0.070 Uiso 1 1 calc R . . . .
C72 C -0.4528(3) 0.6932(3) 0.7888(3) 0.0815(13) Uani 1 1 d D . . . .
H72A H -0.413471 0.719278 0.766751 0.122 Uiso 1 1 calc GR . . . .
H72B H -0.454450 0.680985 0.840255 0.122 Uiso 1 1 calc GR . . . .
H72C H -0.500420 0.724445 0.773521 0.122 Uiso 1 1 calc GR . . . .
C73 C -0.20816(14) 0.47168(17) 0.75800(14) 0.0379(6) Uani 1 1 d . . . . .
H73A H -0.211021 0.513757 0.775792 0.045 Uiso 1 1 calc R . . . .
H73B H -0.164921 0.433039 0.776707 0.045 Uiso 1 1 calc R . . . .
C74 C -0.19399(16) 0.49622(18) 0.67644(15) 0.0425(6) Uani 1 1 d . . . . .
H74A H -0.183095 0.453297 0.657891 0.051 Uiso 1 1 calc R . . . .
H74B H -0.238712 0.530974 0.656179 0.051 Uiso 1 1 calc R . . . .
C75 C -0.12785(18) 0.5333(2) 0.65462(18) 0.0613(10) Uani 1 1 d . . . . .
H75A H -0.083965 0.498677 0.676647 0.074 Uiso 1 1 calc R . . . .
H75B H -0.139640 0.576462 0.672874 0.074 Uiso 1 1 calc R . . . .
C76 C -0.1088(2) 0.5577(3) 0.5736(2) 0.0816(14) Uani 1 1 d . . . . .
H76A H -0.152891 0.589602 0.551182 0.122 Uiso 1 1 calc GR . . . .
H76B H -0.091971 0.514629 0.555819 0.122 Uiso 1 1 calc GR . . . .
H76C H -0.069475 0.584399 0.562413 0.122 Uiso 1 1 calc GR . . . .
C77 C -0.2773(2) 0.37685(18) 0.76054(18) 0.0540(8) Uani 1 1 d . . . . .
H77A H -0.280488 0.395107 0.708913 0.065 Uiso 1 1 calc R . . . .
H77B H -0.321638 0.357488 0.782428 0.065 Uiso 1 1 calc R . . . .
C78 C -0.2068(3) 0.3125(2) 0.7755(3) 0.0859(15) Uani 1 1 d . . . . .
H78A H -0.162156 0.331945 0.755177 0.103 Uiso 1 1 calc R . . . .
H78B H -0.204555 0.292574 0.827167 0.103 Uiso 1 1 calc R . . . .
C79 C -0.2053(3) 0.2503(3) 0.7449(3) 0.110(2) Uani 1 1 d D . . . .
H79A H -0.249416 0.230255 0.766053 0.131 Uiso 1 1 calc R . . . .
H79B H -0.208969 0.270644 0.693396 0.131 Uiso 1 1 calc R . . . .
C80 C -0.1395(5) 0.1907(4) 0.7566(4) 0.142(3) Uani 1 1 d D . . . .
H80A H -0.095394 0.209679 0.735371 0.212 Uiso 1 1 calc GR . . . .
H80B H -0.142383 0.153697 0.734827 0.212 Uiso 1 1 calc GR . . . .
H80C H -0.136424 0.168532 0.807431 0.212 Uiso 1 1 calc GR . . . .
C81 C -0.27798(17) 0.41809(17) 0.86989(14) 0.0407(6) Uani 1 1 d . . . . .
H81A H -0.232460 0.379507 0.881816 0.049 Uiso 1 1 calc R . . . .
H81B H -0.274344 0.460312 0.884418 0.049 Uiso 1 1 calc R . . . .
C82 C -0.3439(2) 0.3892(3) 0.91442(19) 0.0709(12) Uani 1 1 d . . . . .
H82A H -0.351518 0.349234 0.898672 0.085 Uiso 1 1 calc R . . . .
H82B H -0.389484 0.428789 0.908970 0.085 Uiso 1 1 calc R . . . .
C83 C -0.3265(3) 0.3593(2) 0.9956(2) 0.0700(11) Uani 1 1 d D . . . .
H83A H -0.285841 0.314827 1.001603 0.084 Uiso 1 1 calc R . . . .
H83B H -0.309541 0.396701 1.007828 0.084 Uiso 1 1 calc R . . . .
C84 C -0.3926(4) 0.3417(4) 1.0456(3) 0.133(3) Uani 1 1 d D . . . .
H84A H -0.432497 0.385946 1.041247 0.199 Uiso 1 1 calc GR . . . .
H84B H -0.378902 0.323108 1.094163 0.199 Uiso 1 1 calc GR . . . .
H84C H -0.409501 0.304430 1.034070 0.199 Uiso 1 1 calc GR . . . .
C85 C 0.19068(16) 0.54401(19) 0.65769(17) 0.0458(7) Uani 1 1 d . . . . .
H85 H 0.214729 0.577281 0.622182 0.055 Uiso 1 1 calc R . . . .
C86 C 0.10260(19) 0.5689(2) 0.57072(19) 0.0631(10) Uani 1 1 d . . . . .
H86A H 0.136907 0.598007 0.540771 0.095 Uiso 1 1 calc GR . . . .
H86B H 0.053457 0.600949 0.575574 0.095 Uiso 1 1 calc GR . . . .
H86C H 0.099617 0.531881 0.549085 0.095 Uiso 1 1 calc GR . . . .
C87 C 0.0884(2) 0.4812(3) 0.6939(2) 0.0689(11) Uani 1 1 d . . . . .
H87A H 0.120198 0.448692 0.730461 0.103 Uiso 1 1 calc GR . . . .
H87B H 0.073087 0.452132 0.669919 0.103 Uiso 1 1 calc GR . . . .
H87C H 0.044515 0.509208 0.715734 0.103 Uiso 1 1 calc GR . . . .
C88 C 0.1226(4) 1.1032(3) 0.8254(3) 0.0970(17) Uani 1 1 d . . . . .
H88 H 0.171704 1.078523 0.835897 0.116 Uiso 1 1 calc R . . . .
C89 C 0.0143(4) 1.2028(5) 0.8354(5) 0.179(4) Uani 1 1 d . U . . .
H89A H 0.019004 1.249662 0.801272 0.269 Uiso 1 1 calc GR . . . .
H89B H -0.016006 1.211636 0.878120 0.269 Uiso 1 1 calc GR . . . .
H89C H -0.009288 1.176891 0.814546 0.269 Uiso 1 1 calc GR . . . .
C90 C 0.1243(4) 1.1819(3) 0.8978(3) 0.0989(17) Uani 1 1 d . . . . .
H90A H 0.175347 1.153234 0.902335 0.148 Uiso 1 1 calc GR . . . .
H90B H 0.096641 1.175658 0.944670 0.148 Uiso 1 1 calc GR . . . .
H90C H 0.124354 1.233694 0.876232 0.148 Uiso 1 1 calc GR . . . .
C91 C 0.3722(5) 0.8580(5) 0.1065(5) 0.163(3) Uiso 1 1 d . . . . .
H91 H 0.349268 0.904099 0.114514 0.196 Uiso 1 1 calc R . . . .
C92 C 0.4487(4) 0.8362(4) 0.1951(3) 0.118(2) Uiso 1 1 d . . . . .
H92A H 0.422563 0.887068 0.191368 0.177 Uiso 1 1 calc GR . . . .
H92B H 0.502123 0.832761 0.186329 0.177 Uiso 1 1 calc GR . . . .
H92C H 0.437142 0.805402 0.242582 0.177 Uiso 1 1 calc GR . . . .
C93 C 0.4592(4) 0.7382(3) 0.1393(3) 0.1148(19) Uiso 1 1 d . . . . .
H93A H 0.437415 0.703371 0.178369 0.172 Uiso 1 1 calc GR . . . .
H93B H 0.512551 0.727774 0.142227 0.172 Uiso 1 1 calc GR . . . .
H93C H 0.450507 0.733536 0.094270 0.172 Uiso 1 1 calc GR . . . .
C94 C 0.3311(5) 0.9791(6) 0.8650(5) 0.167(3) Uiso 1 1 d . . . . .
H94 H 0.346434 0.968526 0.910589 0.201 Uiso 1 1 calc R . . . .
C95 C 0.3002(5) 0.9371(5) 0.7658(5) 0.177(3) Uiso 1 1 d . . . . .
H95A H 0.267525 0.985823 0.751251 0.265 Uiso 1 1 calc GR . . . .
H95B H 0.273099 0.899958 0.770013 0.265 Uiso 1 1 calc GR . . . .
H95C H 0.342877 0.932744 0.730325 0.265 Uiso 1 1 calc GR . . . .
C96 C 0.3569(6) 0.8512(6) 0.8784(6) 0.198(4) Uiso 1 1 d . . . . .
H96A H 0.399235 0.827482 0.851258 0.296 Uiso 1 1 calc GR . . . .
H96B H 0.318736 0.823008 0.891299 0.296 Uiso 1 1 calc GR . . . .
H96C H 0.372957 0.853699 0.921294 0.296 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 1.9262(16) 2_567 ?
Mo1 O8 2.3634(15) 2_567 ?
Mo1 O9 1.9202(16) . ?
Mo1 O10 2.3794(15) . ?
Mo1 O11 1.7044(18) . ?
Mo1 O12 1.7035(17) . ?
Mo2 O4 1.9295(16) . ?
Mo2 O5 1.6986(18) . ?
Mo2 O6 2.2925(15) . ?
Mo2 O7 1.7083(17) . ?
Mo2 O8 2.4559(15) 2_567 ?
Mo2 O9 1.9215(16) . ?
Mo3 O1 1.6990(18) . ?
Mo3 O2 1.7052(18) . ?
Mo3 O3 1.9083(15) . ?
Mo3 O4 1.9320(15) . ?
Mo3 O6 2.3261(15) . ?
Mo3 O10 2.4519(15) 2_567 ?
Mo4 O16 1.9225(15) . ?
Mo4 O17 2.3627(15) . ?
Mo4 O18 2.3581(15) 2_666 ?
Mo4 O20 1.7078(17) . ?
Mo4 O21 1.7046(16) . ?
Mo4 O22 1.9231(15) . ?
Mo5 O15 1.9450(16) 2_666 ?
Mo5 O18 2.4019(15) 2_666 ?
Mo5 O19 2.3179(15) . ?
Mo5 O22 1.9212(16) . ?
Mo5 O23 1.7073(17) . ?
Mo5 O24 1.6967(17) . ?
Mo6 O13 1.7049(17) . ?
Mo6 O14 1.7032(18) . ?
Mo6 O15 1.9271(16) . ?
Mo6 O16 1.9209(16) . ?
Mo6 O17 2.4268(15) . ?
Mo6 O19 2.3195(15) 2_666 ?
Mn1 O6 2.0992(15) 2_567 ?
Mn1 O6 2.0992(15) . ?
Mn1 O8 1.9338(14) 2_567 ?
Mn1 O8 1.9338(14) . ?
Mn1 O10 1.9292(15) . ?
Mn1 O10 1.9292(15) 2_567 ?
Mn2 O17 1.9553(15) . ?
Mn2 O17 1.9553(15) 2_666 ?
Mn2 O18 1.9385(15) . ?
Mn2 O18 1.9386(15) 2_666 ?
Mn2 O19 2.0563(15) . ?
Mn2 O19 2.0563(15) 2_666 ?
O6 C2 1.432(3) . ?
O8 C1 1.445(3) . ?
O10 C4 1.432(3) . ?
O17 C19 1.443(2) . ?
O18 C20 1.425(2) . ?
O19 C22 1.436(3) . ?
O25 C23 1.220(3) . ?
O26 C27 1.222(4) . ?
O27 N6 1.299(4) . ?
O28 C5 1.217(3) . ?
O29 C9 1.219(3) . ?
O30 N3 1.300(3) . ?
O31 C85 1.247(4) . ?
O32 C88 1.220(6) . ?
O33 C94 1.393(10) . ?
O34 C91 1.372(10) . ?
N1 C3 1.479(3) . ?
N1 C5 1.356(3) . ?
N2 C9 1.333(3) . ?
N2 C10 1.458(3) . ?
N3 C12 1.494(4) . ?
N3 C16 1.488(4) . ?
N4 C21 1.478(3) . ?
N4 C23 1.353(3) . ?
N5 C27 1.331(4) . ?
N5 C28 1.455(4) . ?
N6 C31 1.473(5) . ?
N6 C32 1.499(5) . ?
N7 C37 1.521(4) . ?
N7 C41 1.520(3) . ?
N7 C45 1.524(4) . ?
N7 C49 1.521(3) . ?
N8 C53 1.514(4) . ?
N8 C57 1.535(5) . ?
N8 C61 1.511(4) . ?
N8 C65 1.521(4) . ?
N9 C69 1.516(3) . ?
N9 C73 1.518(3) . ?
N9 C77 1.527(4) . ?
N9 C81 1.519(3) . ?
N10 C85 1.313(4) . ?
N10 C86 1.462(4) . ?
N10 C87 1.452(4) . ?
N11 C88 1.299(5) . ?
N11 C89 1.475(9) . ?
N11 C90 1.411(6) . ?
N12 C91 1.291(9) . ?
N12 C92 1.415(7) . ?
N12 C93 1.416(7) . ?
N13 C94 1.365(10) . ?
N13 C95 1.453(9) . ?
N13 C96 1.452(10) . ?
C1 C3 1.535(3) . ?
C2 C3 1.545(3) . ?
C3 C4 1.540(3) . ?
C5 C6 1.522(3) . ?
C6 C7 1.519(4) . ?
C7 C8 1.528(4) . ?
C8 C9 1.511(4) . ?
C10 C11 1.522(4) . ?
C10 C15 1.521(4) . ?
C11 C12 1.525(4) . ?
C12 C13 1.534(4) . ?
C12 C14 1.527(4) . ?
C15 C16 1.528(4) . ?
C16 C17 1.532(4) . ?
C16 C18 1.538(4) . ?
C19 C21 1.541(3) . ?
C20 C21 1.538(3) . ?
C21 C22 1.538(3) . ?
C23 C24 1.520(3) . ?
C24 C25 1.520(4) . ?
C25 C26 1.529(4) . ?
C26 C27 1.512(4) . ?
C28 C29 1.490(4) . ?
C28 C30 1.525(5) . ?
C29 C32 1.540(4) . ?
C30 C31 1.512(5) . ?
C31 C35 1.493(7) . ?
C31 C36 1.556(8) . ?
C32 C33 1.509(6) . ?
C32 C34 1.517(6) . ?
C37 C38 1.508(4) . ?
C38 C39 1.540(5) . ?
C39 C40 1.511(6) . ?
C41 C42 1.505(5) . ?
C42 C43 1.500(5) . ?
C43 C44 1.463(7) . ?
C45 C46 1.514(4) . ?
C46 C47 1.523(4) . ?
C47 C48 1.518(5) . ?
C49 C50 1.514(4) . ?
C50 C51 1.515(4) . ?
C51 C52 1.510(5) . ?
C53 C54 1.526(5) . ?
C54 C55 1.535(6) . ?
C55 C56 1.525(7) . ?
C57 C58 1.510(6) . ?
C58 C59 1.510(7) . ?
C59 C60 1.425(8) . ?
C61 C62 1.500(5) . ?
C62 C63 1.505(6) . ?
C63 C64 1.502(7) . ?
C65 C66 1.478(5) . ?
C66 C67 1.535(6) . ?
C67 C68 1.353(7) . ?
C69 C70 1.499(4) . ?
C70 C71 1.530(4) . ?
C71 C72 1.496(5) . ?
C73 C74 1.517(4) . ?
C74 C75 1.515(4) . ?
C75 C76 1.517(5) . ?
C77 C78 1.538(5) . ?
C78 C79 1.500(6) . ?
C79 C80 1.428(7) . ?
C81 C82 1.502(4) . ?
C82 C83 1.575(5) . ?
C83 C84 1.473(6) . ?

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
O3 Mo1 O8 78.76(6) 2_567 2_567 ?
O3 Mo1 O10 71.56(6) 2_567 . ?
O8 Mo1 O10 68.60(5) 2_567 . ?
O9 Mo1 O3 145.61(6) . 2_567 ?
O9 Mo1 O8 71.83(6) . 2_567 ?
O9 Mo1 O10 81.23(6) . . ?
O11 Mo1 O3 101.87(8) . 2_567 ?
O11 Mo1 O8 158.05(7) . 2_567 ?
O11 Mo1 O9 98.99(8) . . ?
O11 Mo1 O10 90.59(7) . . ?
O12 Mo1 O3 98.24(8) . 2_567 ?
O12 Mo1 O8 95.82(7) . 2_567 ?
O12 Mo1 O9 102.06(8) . . ?
O12 Mo1 O10 162.47(7) . . ?
O12 Mo1 O11 105.70(9) . . ?
O4 Mo2 O6 71.35(6) . . ?
O4 Mo2 O8 81.61(6) . 2_567 ?
O5 Mo2 O4 103.38(8) . . ?
O5 Mo2 O6 95.05(7) . . ?
O5 Mo2 O7 105.88(9) . . ?
O5 Mo2 O8 164.16(7) . 2_567 ?
O5 Mo2 O9 99.95(8) . . ?
O6 Mo2 O8 72.06(5) . 2_567 ?
O7 Mo2 O4 95.10(7) . . ?
O7 Mo2 O6 157.39(7) . . ?
O7 Mo2 O8 88.42(7) . 2_567 ?
O7 Mo2 O9 102.58(8) . . ?
O9 Mo2 O4 145.49(6) . . ?
O9 Mo2 O6 81.64(6) . . ?
O9 Mo2 O8 69.66(6) . 2_567 ?
O1 Mo3 O2 105.72(10) . . ?
O1 Mo3 O3 101.63(8) . . ?
O1 Mo3 O4 96.10(8) . . ?
O1 Mo3 O6 160.35(8) . . ?
O1 Mo3 O10 92.22(8) . 2_567 ?
O2 Mo3 O3 100.54(8) . . ?
O2 Mo3 O4 103.99(8) . . ?
O2 Mo3 O6 91.80(8) . . ?
O2 Mo3 O10 161.32(8) . 2_567 ?
O3 Mo3 O4 144.42(7) . . ?
O3 Mo3 O6 83.40(6) . . ?
O3 Mo3 O10 70.13(6) . 2_567 ?
O4 Mo3 O6 70.55(6) . . ?
O4 Mo3 O10 78.65(6) . 2_567 ?
O6 Mo3 O10 71.43(5) . 2_567 ?
O16 Mo4 O17 71.82(6) . . ?
O16 Mo4 O18 80.34(6) . 2_666 ?
O16 Mo4 O22 145.51(6) . . ?
O18 Mo4 O17 69.43(5) 2_666 . ?
O20 Mo4 O16 98.36(7) . . ?
O20 Mo4 O17 160.16(7) . . ?
O20 Mo4 O18 92.25(7) . 2_666 ?
O20 Mo4 O22 102.48(8) . . ?
O21 Mo4 O16 101.23(7) . . ?
O21 Mo4 O17 93.13(7) . . ?
O21 Mo4 O18 161.26(7) . 2_666 ?
O21 Mo4 O20 105.87(8) . . ?
O21 Mo4 O22 99.13(7) . . ?
O22 Mo4 O17 79.56(6) . . ?
O22 Mo4 O18 71.72(6) . 2_666 ?
O15 Mo5 O18 79.58(6) 2_666 2_666 ?
O15 Mo5 O19 71.34(6) 2_666 . ?
O19 Mo5 O18 71.40(5) . 2_666 ?
O22 Mo5 O15 145.49(6) . 2_666 ?
O22 Mo5 O18 70.73(6) . 2_666 ?
O22 Mo5 O19 82.60(6) . . ?
O23 Mo5 O15 97.12(8) . 2_666 ?
O23 Mo5 O18 91.61(7) . 2_666 ?
O23 Mo5 O19 160.67(7) . . ?
O23 Mo5 O22 100.83(8) . . ?
O24 Mo5 O15 102.47(8) . 2_666 ?
O24 Mo5 O18 161.68(8) . 2_666 ?
O24 Mo5 O19 91.83(8) . . ?
O24 Mo5 O22 100.54(8) . . ?
O24 Mo5 O23 106.06(9) . . ?
O13 Mo6 O15 97.78(8) . . ?
O13 Mo6 O16 101.80(8) . . ?
O13 Mo6 O17 91.16(7) . . ?
O13 Mo6 O19 160.94(8) . 2_666 ?
O14 Mo6 O13 105.97(9) . . ?
O14 Mo6 O15 102.85(8) . . ?
O14 Mo6 O16 99.46(8) . . ?
O14 Mo6 O17 161.78(7) . . ?
O14 Mo6 O19 92.03(8) . 2_666 ?
O15 Mo6 O17 80.39(6) . . ?
O15 Mo6 O19 71.59(6) . 2_666 ?
O16 Mo6 O15 144.83(6) . . ?
O16 Mo6 O17 70.35(6) . . ?
O16 Mo6 O19 80.84(6) . 2_666 ?
O19 Mo6 O17 71.78(5) 2_666 . ?
O6 Mn1 O6 180.0 2_567 . ?
O8 Mn1 O6 87.68(6) . 2_567 ?
O8 Mn1 O6 87.68(6) 2_567 . ?
O8 Mn1 O6 92.32(6) . . ?
O8 Mn1 O6 92.32(6) 2_567 2_567 ?
O8 Mn1 O8 180.0 . 2_567 ?
O10 Mn1 O6 92.40(6) 2_567 2_567 ?
O10 Mn1 O6 87.60(6) 2_567 . ?
O10 Mn1 O6 92.40(6) . . ?
O10 Mn1 O6 87.60(6) . 2_567 ?
O10 Mn1 O8 92.44(6) 2_567 2_567 ?
O10 Mn1 O8 92.44(6) . . ?
O10 Mn1 O8 87.56(6) . 2_567 ?
O10 Mn1 O8 87.56(6) 2_567 . ?
O10 Mn1 O10 180.0 . 2_567 ?
O17 Mn2 O17 180.0 2_666 . ?
O17 Mn2 O19 92.15(6) 2_666 2_666 ?
O17 Mn2 O19 87.84(6) 2_666 . ?
O17 Mn2 O19 92.15(6) . . ?
O17 Mn2 O19 87.85(6) . 2_666 ?
O18 Mn2 O17 92.67(6) . . ?
O18 Mn2 O17 87.33(6) 2_666 . ?
O18 Mn2 O17 92.67(6) 2_666 2_666 ?
O18 Mn2 O17 87.33(6) . 2_666 ?
O18 Mn2 O18 180.0 . 2_666 ?
O18 Mn2 O19 87.15(6) 2_666 . ?
O18 Mn2 O19 92.85(6) . . ?
O18 Mn2 O19 92.85(6) 2_666 2_666 ?
O18 Mn2 O19 87.15(6) . 2_666 ?
O19 Mn2 O19 180.0 2_666 . ?
Mo3 O3 Mo1 123.78(8) . 2_567 ?
Mo2 O4 Mo3 120.29(8) . . ?
Mo2 O6 Mo3 92.96(5) . . ?
Mn1 O6 Mo2 100.39(6) . . ?
Mn1 O6 Mo3 100.00(6) . . ?
C2 O6 Mo2 121.09(13) . . ?
C2 O6 Mo3 124.09(13) . . ?
C2 O6 Mn1 113.63(12) . . ?
Mo1 O8 Mo2 89.46(5) 2_567 2_567 ?
Mn1 O8 Mo1 102.11(6) . 2_567 ?
Mn1 O8 Mo2 99.86(6) . 2_567 ?
C1 O8 Mo1 117.84(12) . 2_567 ?
C1 O8 Mo2 124.18(13) . 2_567 ?
C1 O8 Mn1 117.95(12) . . ?
Mo1 O9 Mo2 124.02(8) . . ?
Mo1 O10 Mo3 88.85(5) . 2_567 ?
Mn1 O10 Mo1 101.69(6) . . ?
Mn1 O10 Mo3 100.84(6) . 2_567 ?
C4 O10 Mo1 123.00(13) . . ?
C4 O10 Mo3 120.19(13) . 2_567 ?
C4 O10 Mn1 116.89(13) . . ?
Mo6 O15 Mo5 119.44(8) . 2_666 ?
Mo6 O16 Mo4 122.66(8) . . ?
Mo4 O17 Mo6 89.50(5) . . ?
Mn2 O17 Mo4 101.26(6) . . ?
Mn2 O17 Mo6 99.89(6) . . ?
C19 O17 Mo4 119.93(12) . . ?
C19 O17 Mo6 123.71(13) . . ?
C19 O17 Mn2 117.08(12) . . ?
Mo4 O18 Mo5 89.94(5) 2_666 2_666 ?
Mn2 O18 Mo4 101.94(6) . 2_666 ?
Mn2 O18 Mo5 101.07(6) . 2_666 ?
C20 O18 Mo4 121.27(12) . 2_666 ?
C20 O18 Mo5 121.37(12) . 2_666 ?
C20 O18 Mn2 116.35(12) . . ?
Mo5 O19 Mo6 92.28(5) . 2_666 ?
Mn2 O19 Mo5 100.36(6) . . ?
Mn2 O19 Mo6 100.48(6) . 2_666 ?
C22 O19 Mo5 123.18(12) . . ?
C22 O19 Mo6 120.55(12) . 2_666 ?
C22 O19 Mn2 115.23(13) . . ?
Mo5 O22 Mo4 122.11(8) . . ?
C5 N1 C3 125.5(2) . . ?
C9 N2 C10 122.7(2) . . ?
O30 N3 C12 115.6(2) . . ?
O30 N3 C16 115.1(3) . . ?
C16 N3 C12 125.7(2) . . ?
C23 N4 C21 125.49(19) . . ?
C27 N5 C28 120.8(2) . . ?
O27 N6 C31 115.6(3) . . ?
O27 N6 C32 114.7(3) . . ?
C31 N6 C32 126.3(3) . . ?
C37 N7 C45 108.5(2) . . ?
C41 N7 C37 111.4(2) . . ?
C41 N7 C45 108.7(2) . . ?
C41 N7 C49 108.0(2) . . ?
C49 N7 C37 108.7(2) . . ?
C49 N7 C45 111.6(2) . . ?
C53 N8 C57 109.6(3) . . ?
C53 N8 C65 105.8(2) . . ?
C61 N8 C53 111.8(3) . . ?
C61 N8 C57 106.7(2) . . ?
C61 N8 C65 111.5(3) . . ?
C65 N8 C57 111.5(3) . . ?
C69 N9 C73 111.0(2) . . ?
C69 N9 C77 107.4(2) . . ?
C69 N9 C81 111.4(2) . . ?
C73 N9 C77 109.9(2) . . ?
C73 N9 C81 105.92(19) . . ?
C81 N9 C77 111.2(2) . . ?
C85 N10 C86 120.8(3) . . ?
C85 N10 C87 121.1(3) . . ?
C87 N10 C86 118.1(3) . . ?
C88 N11 C89 120.1(5) . . ?
C88 N11 C90 124.7(5) . . ?
C90 N11 C89 114.9(4) . . ?
C91 N12 C92 116.2(6) . . ?
C91 N12 C93 125.6(6) . . ?
C92 N12 C93 118.1(5) . . ?
C94 N13 C95 128.2(8) . . ?
C94 N13 C96 111.9(8) . . ?
C96 N13 C95 119.7(7) . . ?
O8 C1 C3 112.36(17) . . ?
O6 C2 C3 114.10(18) . . ?
N1 C3 C1 109.63(17) . . ?
N1 C3 C2 106.24(18) . . ?
N1 C3 C4 103.45(17) . . ?
C1 C3 C2 113.25(19) . . ?
C1 C3 C4 110.82(18) . . ?
C4 C3 C2 112.84(18) . . ?
O10 C4 C3 113.99(18) . . ?
O28 C5 N1 124.0(2) . . ?
O28 C5 C6 121.4(2) . . ?
N1 C5 C6 114.6(2) . . ?
C7 C6 C5 112.5(2) . . ?
C6 C7 C8 111.9(2) . . ?
C9 C8 C7 110.9(2) . . ?
O29 C9 N2 122.3(3) . . ?
O29 C9 C8 121.5(3) . . ?
N2 C9 C8 116.2(2) . . ?
N2 C10 C11 110.3(2) . . ?
N2 C10 C15 110.1(2) . . ?
C15 C10 C11 108.1(2) . . ?
C10 C11 C12 113.1(2) . . ?
N3 C12 C11 110.2(2) . . ?
N3 C12 C13 108.4(3) . . ?
N3 C12 C14 107.3(3) . . ?
C11 C12 C13 111.1(3) . . ?
C11 C12 C14 108.8(3) . . ?
C14 C12 C13 111.1(2) . . ?
C10 C15 C16 113.6(2) . . ?
N3 C16 C15 110.9(2) . . ?
N3 C16 C17 107.3(2) . . ?
N3 C16 C18 108.4(2) . . ?
C15 C16 C17 109.1(2) . . ?
C15 C16 C18 111.1(2) . . ?
C17 C16 C18 110.0(3) . . ?
O17 C19 C21 112.82(17) . . ?
O18 C20 C21 114.72(17) . . ?
N4 C21 C19 108.85(17) . . ?
N4 C21 C20 102.58(16) . . ?
N4 C21 C22 107.67(17) . . ?
C20 C21 C19 111.13(18) . . ?
C22 C21 C19 113.00(18) . . ?
C22 C21 C20 112.95(18) . . ?
O19 C22 C21 113.05(17) . . ?
O25 C23 N4 123.4(2) . . ?
O25 C23 C24 121.4(2) . . ?
N4 C23 C24 115.2(2) . . ?
C23 C24 C25 112.6(2) . . ?
C24 C25 C26 111.3(2) . . ?
C27 C26 C25 111.1(2) . . ?
O26 C27 N5 122.0(3) . . ?
O26 C27 C26 121.3(3) . . ?
N5 C27 C26 116.7(3) . . ?
N5 C28 C29 109.7(2) . . ?
N5 C28 C30 110.4(3) . . ?
C29 C28 C30 110.1(3) . . ?
C28 C29 C32 114.0(3) . . ?
C31 C30 C28 114.3(3) . . ?
N6 C31 C30 109.6(3) . . ?
N6 C31 C35 110.5(4) . . ?
N6 C31 C36 107.1(4) . . ?
C30 C31 C36 110.4(4) . . ?
C35 C31 C30 110.1(4) . . ?
C35 C31 C36 109.0(5) . . ?
N6 C32 C29 109.5(3) . . ?
N6 C32 C33 108.4(4) . . ?
N6 C32 C34 109.2(3) . . ?
C33 C32 C29 107.5(3) . . ?
C33 C32 C34 109.9(3) . . ?
C34 C32 C29 112.2(4) . . ?
C38 C37 N7 115.6(3) . . ?
C37 C38 C39 108.8(3) . . ?
C40 C39 C38 111.3(4) . . ?
C42 C41 N7 115.4(3) . . ?
C43 C42 C41 112.0(3) . . ?
C44 C43 C42 116.1(4) . . ?
C46 C45 N7 116.4(2) . . ?
C45 C46 C47 109.3(3) . . ?
C48 C47 C46 113.8(3) . . ?
C50 C49 N7 116.3(2) . . ?
C49 C50 C51 109.4(3) . . ?
C52 C51 C50 113.9(3) . . ?
N8 C53 C54 115.5(3) . . ?
C53 C54 C55 110.6(3) . . ?
C56 C55 C54 111.2(4) . . ?
C58 C57 N8 116.1(3) . . ?
C59 C58 C57 111.2(4) . . ?
C60 C59 C58 113.4(5) . . ?
C62 C61 N8 115.6(3) . . ?
C61 C62 C63 111.5(3) . . ?
C64 C63 C62 113.3(4) . . ?
C66 C65 N8 114.8(3) . . ?
C65 C66 C67 109.6(4) . . ?
C68 C67 C66 114.8(5) . . ?
C70 C69 N9 115.9(2) . . ?
C69 C70 C71 109.6(3) . . ?
C72 C71 C70 112.3(3) . . ?
C74 C73 N9 116.1(2) . . ?
C75 C74 C73 109.5(2) . . ?
C74 C75 C76 112.7(3) . . ?
N9 C77 C78 114.6(3) . . ?
C79 C78 C77 113.5(3) . . ?
C80 C79 C78 114.5(4) . . ?
C82 C81 N9 117.3(2) . . ?
C81 C82 C83 108.2(3) . . ?
C84 C83 C82 112.8(4) . . ?
O31 C85 N10 125.8(3) . . ?
O32 C88 N11 126.1(6) . . ?
N12 C91 O34 116.5(9) . . ?
N13 C94 O33 111.8(8) . . ?

_platon_squeeze_details          ?
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 0.000 38 3 ' '
2 0.500 0.000 0.500 279 72 ' '
3 0.473 0.046 0.810 12 1 ' '
4 0.527 0.954 0.190 12 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cgl0112twin_sq
_database_code_depnum_ccdc_archive 'CCDC 2001283'
loop_
_audit_author_name
_audit_author_address
'Chang-Gen Lin'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 Al Mo6 N2 O36, 2(C16 H36 N)'
_chemical_formula_sum            'C74 H140 Al Mo6 N5 O36'
_chemical_formula_weight         2278.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

# start Validation Reply Form
_vrf_PLAT029_cgl0112twin_sq      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.927 Why?  
RESPONSE: This problem is caused by the low-intensity diffraction at high angle.
;
# end Validation Reply Form

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.449(6)
_cell_length_b                   15.681(3)
_cell_length_c                   24.450(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.16(3)
_cell_angle_gamma                90
_cell_volume                     11964(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.293
_cell_measurement_theta_min      2.159
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 57672 reflections, Rint = 0.0751
 (16598 with I > 3sig(I), Rint = 0.0458)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13155
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.091
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8414
_reflns_number_total             13155
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.060
_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)+(0.0436P)²+215.9134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1803
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7723(12)
 0.2277(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C36-C35
 1.54 with sigma of 0.02
4.a Riding coordinates:
 C36(H36A,H36B,H36C)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C11(H11A,H11B), C12(H12A,H12B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.25528(3) 0.74833(7) 0.36501(3) 0.0327(2) Uani 1 1 d . . . . .
Mo2 Mo 0.19809(3) 0.89859(6) 0.41944(3) 0.0321(2) Uani 1 1 d . . . . .
Mo3 Mo 0.30807(3) 0.60127(6) 0.44578(3) 0.0329(2) Uani 1 1 d . . . . .
Al1 Al 0.250000 0.750000 0.500000 0.0042(6) Uiso 1 2 d S T P . .
O0AA O 0.2996(2) 0.7619(5) 0.3332(3) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.2624(2) 0.6322(4) 0.3896(3) 0.0364(19) Uani 1 1 d . . . . .
O3 O 0.2137(2) 0.7337(5) 0.3143(2) 0.044(2) Uani 1 1 d . . . . .
O4 O 0.2945(2) 0.7478(4) 0.4541(2) 0.0249(15) Uani 1 1 d . . . . .
O5 O 0.2475(2) 0.8652(4) 0.3857(2) 0.0301(17) Uani 1 1 d . . . . .
O6 O 0.21040(19) 0.7495(4) 0.4350(2) 0.0236(15) Uani 1 1 d . . . . .
O7 O 0.1587(2) 0.8840(5) 0.3660(3) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.2083(2) 1.0047(5) 0.4226(3) 0.045(2) Uani 1 1 d . . . . .
O9 O 0.1661(2) 0.8808(4) 0.4798(3) 0.0362(17) Uani 1 1 d . . . . .
O10 O 0.3520(2) 0.6173(5) 0.4128(3) 0.045(2) Uani 1 1 d . . . . .
O11 O 0.3000(2) 0.4940(4) 0.4446(3) 0.0422(19) Uani 1 1 d . . . . .
O12 O 0.24677(19) 0.8700(3) 0.4990(3) 0.0242(13) Uani 1 1 d . . . . .
O13 O 0.4379(2) 1.0026(5) 0.5370(4) 0.056(2) Uani 1 1 d . . . . .
O14 O 0.5067(3) 1.0311(8) 0.6351(4) 0.103(4) Uani 1 1 d . . . . .
O15 O 0.5601(3) 1.0426(6) 0.5849(4) 0.076(3) Uani 1 1 d . . . . .
O16 O 0.5272(5) 1.1963(9) 0.5425(6) 0.138(5) Uani 1 1 d . . . . .
O17 O 0.6037(5) 1.0705(11) 0.6884(6) 0.136(6) Uani 1 1 d . . . . .
O1 O 0.4014(2) 0.8812(5) 0.5455(3) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.5689(4) 1.1220(10) 0.6101(5) 0.081(4) Uani 1 1 d . . . . .
N3 N 0.2420(3) 0.4975(8) 0.2522(4) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.2860(3) 0.9167(6) 0.5084(4) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.285322 0.952036 0.540878 0.045 Uiso 1 1 calc R . . . .
H1B H 0.287760 0.954416 0.477346 0.045 Uiso 1 1 calc R . . . .
C2 C 0.3303(3) 0.8070(6) 0.4655(4) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.331217 0.844163 0.433947 0.035 Uiso 1 1 calc R . . . .
H2B H 0.356904 0.775049 0.470882 0.035 Uiso 1 1 calc R . . . .
C3 C 0.1735(3) 0.6935(6) 0.4313(4) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.173662 0.656405 0.399523 0.038 Uiso 1 1 calc R . . . .
H3B H 0.147548 0.727407 0.425881 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3266(3) 0.8612(6) 0.5166(4) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.3628(3) 0.9249(6) 0.5248(5) 0.042(3) Uani 1 1 d . . . . .
H5A H 0.366168 0.952319 0.490013 0.050 Uiso 1 1 calc R . . . .
H5B H 0.356467 0.968538 0.550714 0.050 Uiso 1 1 calc R . . . .
C6 C 0.4379(4) 0.9312(8) 0.5514(4) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.4770(4) 0.8780(9) 0.5771(5) 0.074(5) Uani 1 1 d . . . . .
H7A H 0.475485 0.869992 0.616139 0.089 Uiso 1 1 calc R . . . .
H7B H 0.476346 0.822281 0.559794 0.089 Uiso 1 1 calc R . . . .
C8 C 0.5175(4) 0.9223(8) 0.5692(5) 0.062(4) Uani 1 1 d . . . . .
H8A H 0.541289 0.884050 0.580229 0.075 Uiso 1 1 calc R . . . .
H8B H 0.517391 0.934226 0.530239 0.075 Uiso 1 1 calc R . . . .
C9 C 0.5251(4) 1.0025(10) 0.5999(5) 0.062(4) Uani 1 1 d . . . . .
C10 C 0.5916(6) 1.1297(16) 0.6604(9) 0.103(7) Uani 1 1 d . . . . .
C11 C 0.5943(5) 1.2250(13) 0.6719(8) 0.119(8) Uani 1 1 d . . . . .
H11A H 0.582394 1.238809 0.705478 0.143 Uiso 1 1 calc R . . . .
H11B H 0.623807 1.244500 0.675201 0.143 Uiso 1 1 calc R . . . .
C12 C 0.5683(6) 1.2645(13) 0.6226(9) 0.135(9) Uani 1 1 d . . . . .
H12A H 0.545177 1.298081 0.634386 0.162 Uiso 1 1 calc R . . . .
H12B H 0.586224 1.301991 0.603753 0.162 Uiso 1 1 calc R . . . .
C13 C 0.5506(7) 1.1965(13) 0.5850(8) 0.095(6) Uani 1 1 d . . . . .
C21 C 0.2162(4) 0.4884(9) 0.1959(5) 0.059(4) Uani 1 1 d . . . . .
H21A H 0.235790 0.480348 0.168717 0.071 Uiso 1 1 calc R . . . .
H21B H 0.198601 0.437540 0.195820 0.071 Uiso 1 1 calc R . . . .
C22 C 0.1879(5) 0.5624(10) 0.1789(6) 0.097(6) Uani 1 1 d . . . . .
H22A H 0.203694 0.615313 0.185431 0.117 Uiso 1 1 calc R . . . .
H22B H 0.163791 0.563536 0.200180 0.117 Uiso 1 1 calc R . . . .
C23 C 0.1715(6) 0.5526(12) 0.1162(6) 0.112(7) Uani 1 1 d . . . . .
H23A H 0.196097 0.554421 0.095890 0.134 Uiso 1 1 calc R . . . .
H23B H 0.158528 0.496738 0.110374 0.134 Uiso 1 1 calc R . . . .
C24 C 0.1409(7) 0.6157(13) 0.0929(9) 0.171(10) Uani 1 1 d . . . . .
H24A H 0.121637 0.629335 0.119175 0.256 Uiso 1 1 calc GR . . . .
H24B H 0.124903 0.593369 0.060019 0.256 Uiso 1 1 calc GR . . . .
H24C H 0.155820 0.666314 0.084092 0.256 Uiso 1 1 calc GR . . . .
C25 C 0.2710(4) 0.5738(9) 0.2551(5) 0.059(4) Uani 1 1 d . . . . .
H25A H 0.286604 0.576854 0.291877 0.071 Uiso 1 1 calc R . . . .
H25B H 0.253480 0.624770 0.249608 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3036(5) 0.5739(9) 0.2128(6) 0.075(5) Uani 1 1 d . . . . .
H26A H 0.319178 0.520364 0.214769 0.091 Uiso 1 1 calc R . . . .
H26B H 0.288648 0.579892 0.175814 0.091 Uiso 1 1 calc R . . . .
C27 C 0.3338(5) 0.6458(11) 0.2252(6) 0.099(6) Uani 1 1 d . . . . .
H27A H 0.350171 0.637505 0.261124 0.118 Uiso 1 1 calc R . . . .
H27B H 0.317991 0.698750 0.225949 0.118 Uiso 1 1 calc R . . . .
C28 C 0.3640(7) 0.6509(15) 0.1816(8) 0.168(10) Uani 1 1 d . . . . .
H28A H 0.375873 0.595505 0.176444 0.251 Uiso 1 1 calc GR . . . .
H28B H 0.386706 0.690242 0.193285 0.251 Uiso 1 1 calc GR . . . .
H28C H 0.348527 0.670142 0.147531 0.251 Uiso 1 1 calc GR . . . .
C29 C 0.2133(5) 0.5075(11) 0.2982(5) 0.084(5) Uani 1 1 d . . . . .
H29A H 0.231593 0.511294 0.333132 0.101 Uiso 1 1 calc R . . . .
H29B H 0.197878 0.560911 0.292680 0.101 Uiso 1 1 calc R . . . .
C30 C 0.1811(5) 0.4363(11) 0.3022(6) 0.090(5) Uani 1 1 d . . . . .
H30A H 0.162894 0.430013 0.267318 0.108 Uiso 1 1 calc R . . . .
H30B H 0.195830 0.382783 0.310799 0.108 Uiso 1 1 calc R . . . .
C31 C 0.1544(7) 0.4594(13) 0.3471(8) 0.166(12) Uani 1 1 d . . . . .
H31A H 0.143141 0.516669 0.340746 0.199 Uiso 1 1 calc R . . . .
H31B H 0.172374 0.459138 0.382349 0.199 Uiso 1 1 calc R . . . .
C32 C 0.1167(9) 0.3967(14) 0.3495(11) 0.242(18) Uani 1 1 d . . . . .
H32A H 0.099289 0.395460 0.314323 0.363 Uiso 1 1 calc GR . . . .
H32B H 0.099637 0.415110 0.377244 0.363 Uiso 1 1 calc GR . . . .
H32C H 0.127724 0.340666 0.358368 0.363 Uiso 1 1 calc GR . . . .
C33 C 0.2675(5) 0.4139(10) 0.2620(5) 0.082(5) Uani 1 1 d . . . . .
H33A H 0.247385 0.366889 0.260843 0.098 Uiso 1 1 calc R . . . .
H33B H 0.284568 0.406036 0.231979 0.098 Uiso 1 1 calc R . . . .
C34 C 0.2963(6) 0.4097(11) 0.3147(6) 0.112(7) Uani 1 1 d . . . . .
H34A H 0.280897 0.427103 0.344881 0.135 Uiso 1 1 calc R . . . .
H34B H 0.320354 0.448045 0.313509 0.135 Uiso 1 1 calc R . . . .
C35 C 0.3125(9) 0.3172(14) 0.3239(9) 0.205(15) Uani 1 1 d D . . . .
H35A H 0.320129 0.293495 0.289762 0.246 Uiso 1 1 calc R . . . .
H35B H 0.290478 0.281761 0.336626 0.246 Uiso 1 1 calc R . . . .
C36 C 0.3524(10) 0.321(3) 0.3680(14) 0.36(2) Uiso 1 1 d D . . . .
H36A H 0.360125 0.379964 0.375124 0.538 Uiso 1 1 d R . . . .
H36B H 0.346585 0.294624 0.401534 0.538 Uiso 1 1 d R . . . .
H36C H 0.375595 0.292344 0.353874 0.538 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O0AA 1.694(7) . ?
Mo1 O2 1.922(7) . ?
Mo1 O3 1.702(7) . ?
Mo1 O4 2.366(6) . ?
Mo1 O5 1.926(7) . ?
Mo1 O6 2.349(6) . ?
Mo2 O5 1.920(6) . ?
Mo2 O6 2.392(7) . ?
Mo2 O7 1.700(7) . ?
Mo2 O8 1.695(7) . ?
Mo2 O9 1.907(7) . ?
Mo2 O12 2.363(6) . ?
Mo3 O2 1.922(7) . ?
Mo3 O4 2.351(7) . ?
Mo3 O9 1.920(7) 7_566 ?
Mo3 O10 1.703(7) . ?
Mo3 O11 1.701(7) . ?
Mo3 O12 2.362(6) 7_566 ?
Al1 O4 1.899(6) . ?
Al1 O4 1.899(6) 7_566 ?
Al1 O6 1.894(5) 7_566 ?
Al1 O6 1.894(5) . ?
Al1 O12 1.885(5) . ?
Al1 O12 1.885(5) 7_566 ?
O4 C2 1.459(10) . ?
O6 C3 1.449(10) . ?
O12 C1 1.428(10) . ?
O13 C6 1.173(13) . ?
O14 C9 1.184(15) . ?
O15 N2 1.402(14) . ?
O15 C9 1.359(15) . ?
O16 C13 1.20(2) . ?
O17 C10 1.19(2) . ?
O1 C5 1.432(11) . ?
O1 C6 1.381(12) . ?
N2 C10 1.35(2) . ?
N2 C13 1.41(2) . ?
N3 C21 1.514(14) . ?
N3 C25 1.501(15) . ?
N3 C29 1.534(14) . ?
N3 C33 1.541(17) . ?
C1 C4 1.537(13) . ?
C2 C4 1.528(12) . ?
C3 C4 1.536(12) 7_566 ?
C4 C5 1.510(12) . ?
C6 C7 1.553(17) . ?
C7 C8 1.487(16) . ?
C8 C9 1.468(18) . ?
C10 C11 1.52(3) . ?
C11 C12 1.50(3) . ?
C12 C13 1.47(2) . ?
C21 C22 1.490(18) . ?
C22 C23 1.564(18) . ?
C23 C24 1.45(2) . ?
C25 C26 1.545(16) . ?
C26 C27 1.482(18) . ?
C27 C28 1.51(2) . ?
C29 C30 1.519(18) . ?
C30 C31 1.508(18) . ?
C31 C32 1.55(2) . ?
C33 C34 1.481(18) . ?
C34 C35 1.54(2) . ?
C35 C36 1.55(2) . ?

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
O0AA Mo1 O2 101.2(3) . . ?
O0AA Mo1 O3 106.6(3) . . ?
O0AA Mo1 O4 93.4(3) . . ?
O0AA Mo1 O5 98.1(3) . . ?
O0AA Mo1 O6 159.7(3) . . ?
O2 Mo1 O4 71.4(2) . . ?
O2 Mo1 O5 146.4(2) . . ?
O2 Mo1 O6 80.6(3) . . ?
O3 Mo1 O2 98.5(3) . . ?
O3 Mo1 O4 159.2(3) . . ?
O3 Mo1 O5 102.0(3) . . ?
O3 Mo1 O6 93.1(3) . . ?
O5 Mo1 O4 80.2(2) . . ?
O5 Mo1 O6 72.1(2) . . ?
O6 Mo1 O4 67.73(19) . . ?
O5 Mo2 O6 71.2(2) . . ?
O5 Mo2 O12 80.0(2) . . ?
O7 Mo2 O5 100.6(3) . . ?
O7 Mo2 O6 94.5(3) . . ?
O7 Mo2 O9 99.8(3) . . ?
O7 Mo2 O12 160.4(3) . . ?
O8 Mo2 O5 97.4(3) . . ?
O8 Mo2 O6 157.9(3) . . ?
O8 Mo2 O7 106.5(4) . . ?
O8 Mo2 O9 102.9(3) . . ?
O8 Mo2 O12 92.8(3) . . ?
O9 Mo2 O5 145.7(3) . . ?
O9 Mo2 O6 79.9(2) . . ?
O9 Mo2 O12 71.7(2) . . ?
O12 Mo2 O6 66.97(18) . . ?
O2 Mo3 O4 71.8(2) . . ?
O2 Mo3 O12 80.0(3) . 7_566 ?
O4 Mo3 O12 67.08(19) . 7_566 ?
O9 Mo3 O2 146.2(3) 7_566 . ?
O9 Mo3 O4 80.5(2) 7_566 . ?
O9 Mo3 O12 71.5(2) 7_566 7_566 ?
O10 Mo3 O2 101.8(3) . . ?
O10 Mo3 O4 93.6(3) . . ?
O10 Mo3 O9 98.8(3) . 7_566 ?
O10 Mo3 O12 159.3(3) . 7_566 ?
O11 Mo3 O2 98.1(3) . . ?
O11 Mo3 O4 160.1(3) . . ?
O11 Mo3 O9 101.9(3) . 7_566 ?
O11 Mo3 O10 105.4(4) . . ?
O11 Mo3 O12 94.6(3) . 7_566 ?
O4 Al1 O4 180.0(4) 7_566 . ?
O6 Al1 O4 92.3(2) 7_566 . ?
O6 Al1 O4 87.7(2) . . ?
O6 Al1 O4 92.3(2) . 7_566 ?
O6 Al1 O4 87.7(2) 7_566 7_566 ?
O6 Al1 O6 180.0 7_566 . ?
O12 Al1 O4 87.0(3) . 7_566 ?
O12 Al1 O4 87.0(3) 7_566 . ?
O12 Al1 O4 93.0(3) 7_566 7_566 ?
O12 Al1 O4 93.0(3) . . ?
O12 Al1 O6 88.0(3) . . ?
O12 Al1 O6 92.0(3) . 7_566 ?
O12 Al1 O6 88.0(3) 7_566 7_566 ?
O12 Al1 O6 92.0(3) 7_566 . ?
O12 Al1 O12 180.0 7_566 . ?
Mo3 O2 Mo1 120.6(3) . . ?
Mo3 O4 Mo1 90.1(2) . . ?
Al1 O4 Mo1 101.9(3) . . ?
Al1 O4 Mo3 102.9(3) . . ?
C2 O4 Mo1 118.3(5) . . ?
C2 O4 Mo3 119.6(5) . . ?
C2 O4 Al1 119.0(5) . . ?
Mo2 O5 Mo1 120.6(3) . . ?
Mo1 O6 Mo2 89.6(2) . . ?
Al1 O6 Mo1 102.7(3) . . ?
Al1 O6 Mo2 101.9(2) . . ?
C3 O6 Mo1 119.9(5) . . ?
C3 O6 Mo2 118.0(6) . . ?
C3 O6 Al1 119.5(5) . . ?
Mo2 O9 Mo3 120.7(3) . 7_566 ?
Mo3 O12 Mo2 89.4(2) 7_566 . ?
Al1 O12 Mo2 103.2(2) . . ?
Al1 O12 Mo3 103.0(2) . 7_566 ?
C1 O12 Mo2 119.6(5) . . ?
C1 O12 Mo3 119.2(5) . 7_566 ?
C1 O12 Al1 117.8(6) . . ?
C9 O15 N2 114.5(11) . . ?
C6 O1 C5 114.9(8) . . ?
O15 N2 C13 119.8(13) . . ?
C10 N2 O15 122.2(17) . . ?
C10 N2 C13 117.7(17) . . ?
C21 N3 C29 112.3(9) . . ?
C21 N3 C33 105.7(9) . . ?
C25 N3 C21 111.9(11) . . ?
C25 N3 C29 107.0(10) . . ?
C25 N3 C33 111.6(10) . . ?
C29 N3 C33 108.3(12) . . ?
O12 C1 C4 114.6(7) . . ?
O4 C2 C4 111.9(7) . . ?
O6 C3 C4 111.7(7) . 7_566 ?
C2 C4 C1 110.9(8) . . ?
C2 C4 C3 112.1(7) . 7_566 ?
C3 C4 C1 109.7(8) 7_566 . ?
C5 C4 C1 104.0(7) . . ?
C5 C4 C2 110.0(8) . . ?
C5 C4 C3 109.8(8) . 7_566 ?
O1 C5 C4 108.8(8) . . ?
O13 C6 O1 122.9(11) . . ?
O13 C6 C7 127.1(11) . . ?
O1 C6 C7 110.0(10) . . ?
C8 C7 C6 110.2(11) . . ?
C9 C8 C7 114.9(12) . . ?
O14 C9 O15 120.5(14) . . ?
O14 C9 C8 129.4(14) . . ?
O15 C9 C8 110.1(13) . . ?
O17 C10 N2 123(2) . . ?
O17 C10 C11 131(2) . . ?
N2 C10 C11 105.4(19) . . ?
C12 C11 C10 104.2(15) . . ?
C13 C12 C11 109.1(19) . . ?
O16 C13 N2 123.4(18) . . ?
O16 C13 C12 133(2) . . ?
N2 C13 C12 103.1(18) . . ?
C22 C21 N3 114.4(11) . . ?
C21 C22 C23 108.0(12) . . ?
C24 C23 C22 116.1(16) . . ?
N3 C25 C26 114.7(10) . . ?
C27 C26 C25 109.0(10) . . ?
C26 C27 C28 109.8(13) . . ?
C30 C29 N3 115.5(11) . . ?
C31 C30 C29 107.9(12) . . ?
C30 C31 C32 111.9(14) . . ?
C34 C33 N3 115.1(12) . . ?
C33 C34 C35 108.8(13) . . ?
C34 C35 C36 107(2) . . ?

_platon_squeeze_details          ?
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 0.007 -0.008 0.000 5434 1521 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7723(12)
2 0.2277(12)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cgl0104_sq
_database_code_depnum_ccdc_archive 'CCDC 2001279'
loop_
_audit_author_name
_audit_author_address
'Chang-Gen Lin'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C34 H58 Mn Mo6 N6 O30, C16 H36 N, C10.9 H24.3 N, C8 H18 N0.6'
_chemical_formula_sum            'C82 H166 Mn Mo6 N9 O30'
_chemical_formula_weight         2388.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo6 Mn N10 C90 O40'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

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

_cell_length_a                   18.3321(2)
_cell_length_b                   20.0174(4)
_cell_length_c                   34.4565(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.5000(10)
_cell_angle_gamma                90
_cell_volume                     12620.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27524
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      25.7450
_cell_measurement_theta_min      2.2740
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.34a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0434
1 0 -1 0.0170
0 -1 -1 0.1575
0 1 1 0.1610
0 1 -1 0.0900
0 -1 1 0.1300

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 1.0000 0.0283 -0.0321 -0.0011
1.0000 0.0000 -1.0000 -0.0283 0.0321 0.0011
-0.0000 -1.0000 -1.0000 -0.0148 -0.0026 0.0381
0.0000 1.0000 1.0000 0.0148 0.0026 -0.0381
-0.0000 1.0000 -1.0000 0.0229 0.0323 -0.0107
0.0000 -1.0000 1.0000 -0.0229 -0.0323 0.0107

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            136630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.727
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  13.00   0.50    6.00    --   -0.17 -62.00 -26.00  134
  2  ω    -13.00  54.00   0.50    6.00    --   -0.17  62.00 111.00  134
  3  ω    -18.00  28.00   0.50    6.00    --   -0.17 -99.00-180.00   92
  4  ω    -18.00  28.00   0.50    6.00    --   -0.17 -99.00  90.00   92
  5  ω    -48.00  18.00   0.50    6.00    --   -0.17 -77.00 -60.00  132
  6  ω    -61.00  -2.00   0.50    6.00    --   -0.17 -19.00 150.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323190000
_diffrn_orient_matrix_UB_12      0.0188616000
_diffrn_orient_matrix_UB_13      -0.0040201000
_diffrn_orient_matrix_UB_21      0.0172224000
_diffrn_orient_matrix_UB_22      0.0174418000
_diffrn_orient_matrix_UB_23      -0.0148636000
_diffrn_orient_matrix_UB_31      -0.0126759000
_diffrn_orient_matrix_UB_32      -0.0244032000
_diffrn_orient_matrix_UB_33      -0.0137285000
_diffrn_oxdiff_digest_frames     
;
0113e6d8e5d9850272fa224b6b614477b40070240ed
;
_diffrn_oxdiff_digest_hkl        
;
0189b0a34831ba0f1748d36e012341c84364ea
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14359
_reflns_number_total             23990
_reflns_odcompleteness_completeness 93.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         23990
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1016
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1156P)²+93.5565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.3173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C41 = C41-C42 = C42-C43 = C43-C44
 1.5 with sigma of 0.02
 N7-C45 = C45-C46 = C46-C47 = C47-C48
 1.5 with sigma of 0.02
 N7-C49 = C49-C50 = C50-C51 = C51-C52
 1.5 with sigma of 0.02
 N7-C53 = C53-C54 = C54-C55 = C55-C56
 1.5 with sigma of 0.02
 N8-C57 = C57-C58 = C58-C59 = C59-C60
 1.5 with sigma of 0.02
 N8-C61 = C61-C62 = C62-C63 = C63-C64
 1.5 with sigma of 0.02
 N8-C65 = C65-C66 = C66-C67 = C67-C68
 1.5 with sigma of 0.02
 N8-C69 = C69-C70 = C70-C71 = C71-C72
 1.5 with sigma of 0.02
 N9-C73 = C73-C74 = C74-C75 = C75-C76
 1.5 with sigma of 0.02
 N9-C77 = C77-C78 = C78-C79 = C79-C80
 1.5 with sigma of 0.02
 N9-C81 = C81-C82 = C82-C83 = C83-C84
 1.5 with sigma of 0.02
 N9-C85 = C85-C86 = C86-C87 = C87-C88
 1.5 with sigma of 0.02
 C77-C79 = C82-C84
 2.3 with sigma of 0.02
 C7-C6
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim
C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim
C34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: N9(0.6) C57(0.7) H9AA(0.7) H0BA(0.7) C58(0.7) H1BA(0.7) H2BA(0.7)
 C59(0.7) H3BA(0.7) H4BA(0.7) C60(0.7) H5BA(0.7) H6BA(0.7) H7BA(0.7) C61(0.7)
 H8BA(0.7) H9BA(0.7) C62(0.7) H0CA(0.7) H1CA(0.7) C63(0.7) H2CA(0.7) H3CA(0.7)
 C64(0.7) H4CA(0.7) H5CA(0.7) H6CA(0.7) C65(0.7) H7CA(0.7) H8CA(0.7) C66(0.7)
 H9CA(0.7) H0DA(0.7) C67(0.7) H1DA(0.7) H2DA(0.7) C68(0.7) H3DA(0.7) H4DA(0.7)
 H5DA(0.7) C69(0.7) H6DA(0.7) H7DA(0.7) C70(0.7) H8DA(0.7) H9DA(0.7) C71(0.7)
 H0EA(0.7) H1EA(0.7) C72(0.4) H2EA(0.4) H3EA(0.4) H4EA(0.4) C73(0.5) H5EA(0.5)
 H6EA(0.5) C74(0.5) H7EA(0.5) H8EA(0.5) C75(0.5) H9EA(0.5) H0FA(0.5) C76(0.5)
 H1FA(0.5) H2FA(0.5) H3FA(0.5) C77(0.5) H4FA(0.5) H5FA(0.5) C78(0.5) H6FA(0.5)
 H7FA(0.5) C79(0.5) H8FA(0.5) H9FA(0.5) C80(0.5) H0GA(0.5) H1GA(0.5) H2GA(0.5)
 C81(0.5) H3GA(0.5) H4GA(0.5) C82(0.5) H5GA(0.5) H6GA(0.5) C83(0.5) H7GA(0.5)
 H8GA(0.5) C84(0.5) H9GA(0.5) H0HA(0.5) H1HA(0.5) C85(0.5) H2HA(0.5) H3HA(0.5)
 C86(0.5) H4HA(0.5) H5HA(0.5) C87(0.5) H6HA(0.5) H7HA(0.5) C88(0.5) H8HA(0.5)
 H9HA(0.5) H0IA(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,
 H10B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C27(H27A,H27B), C34(H34A,H34B), C41(H,HA),
 C42(HB,HC), C43(HD,HE), C45(HI,HJ), C46(HK,HL), C47(HM,HN), C49(HR,HS), C50(HT,
 HU), C51(HV,HW), C53(H0AA,H1AA), C54(H2AA,H3AA), C55(H4AA,H5AA), C57(H9AA,
 H0BA), C58(H1BA,H2BA), C59(H3BA,H4BA), C61(H8BA,H9BA), C62(H0CA,H1CA),
 C63(H2CA,H3CA), C65(H7CA,H8CA), C66(H9CA,H0DA), C67(H1DA,H2DA), C69(H6DA,H7DA),
  C70(H8DA,H9DA), C71(H0EA,H1EA), C73(H5EA,H6EA), C74(H7EA,H8EA), C75(H9EA,
 H0FA), C77(H4FA,H5FA), C78(H6FA,H7FA), C79(H8FA,H9FA), C81(H3GA,H4GA),
 C82(H5GA,H6GA), C83(H7GA,H8GA), C85(H2HA,H3HA), C86(H4HA,H5HA), C87(H6HA,H7HA)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N4(H4), N5(H5)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C44(HF,HG,HH), C48(HO,HP,HQ), C52(HX,HY,HZ), C56(H6AA,H7AA,H8AA),
 C60(H5BA,H6BA,H7BA), C64(H4CA,H5CA,H6CA), C68(H3DA,H4DA,H5DA), C72(H2EA,H3EA,
 H4EA), C76(H1FA,H2FA,H3FA), C80(H0GA,H1GA,H2GA), C84(H9GA,H0HA,H1HA), C88(H8HA,
 H9HA,H0IA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.77917(2) 0.53347(3) 0.65604(2) 0.06556(16) Uani 1 1 d . . . . .
Mo2 Mo 0.75345(3) 0.36717(3) 0.65325(2) 0.07019(16) Uani 1 1 d . . . . .
Mo3 Mo 0.59070(3) 0.30658(3) 0.62249(2) 0.08143(19) Uani 1 1 d . . . . .
Mo4 Mo 0.45623(3) 0.41291(3) 0.59204(2) 0.07758(18) Uani 1 1 d . . . . .
Mo5 Mo 0.48287(3) 0.57891(3) 0.59435(2) 0.06761(16) Uani 1 1 d . . . . .
Mo6 Mo 0.64604(3) 0.63978(3) 0.62477(2) 0.07119(17) Uani 1 1 d . . . . .
Mn7 Mn 0.61789(4) 0.47332(4) 0.62398(2) 0.0506(2) Uani 1 1 d . . . . .
O1 O 0.69079(17) 0.5344(2) 0.60393(10) 0.0604(11) Uani 1 1 d . . . . .
O2 O 0.68160(18) 0.4636(2) 0.67086(10) 0.0625(11) Uani 1 1 d . . . . .
O3 O 0.66791(18) 0.3912(2) 0.60266(10) 0.0619(11) Uani 1 1 d . . . . .
O4 O 0.54428(19) 0.4125(2) 0.64401(11) 0.0687(12) Uani 1 1 d . . . . .
O5 O 0.55381(18) 0.4832(2) 0.57750(10) 0.0626(11) Uani 1 1 d . . . . .
O6 O 0.56727(18) 0.5548(2) 0.64505(10) 0.0602(11) Uani 1 1 d . . . . .
O7 O 0.79642(19) 0.4471(2) 0.63398(11) 0.0637(12) Uani 1 1 d . . . . .
O8 O 0.6634(2) 0.3246(2) 0.66415(12) 0.0783(13) Uani 1 1 d . . . . .
O9 O 0.5274(2) 0.3457(2) 0.58164(13) 0.0792(14) Uani 1 1 d . . . . .
O10 O 0.43887(19) 0.4994(2) 0.61465(13) 0.0760(14) Uani 1 1 d . . . . .
O11 O 0.5725(2) 0.6228(2) 0.58355(12) 0.0705(13) Uani 1 1 d . . . . .
O12 O 0.7073(2) 0.6005(2) 0.66579(12) 0.0724(13) Uani 1 1 d . . . . .
O13 O 0.8418(2) 0.5779(2) 0.63206(13) 0.0782(14) Uani 1 1 d . . . . .
O14 O 0.8155(2) 0.5254(3) 0.70282(12) 0.0825(15) Uani 1 1 d . . . . .
O15 O 0.7952(2) 0.3640(3) 0.69891(12) 0.0927(16) Uani 1 1 d . . . . .
O16 O 0.7961(2) 0.3089(2) 0.62672(14) 0.0872(15) Uani 1 1 d . . . . .
O17 O 0.6326(3) 0.2476(3) 0.59551(16) 0.1021(18) Uani 1 1 d . . . . .
O18 O 0.5300(3) 0.2640(3) 0.64841(17) 0.1120(19) Uani 1 1 d . . . . .
O19 O 0.3936(2) 0.3694(3) 0.61600(16) 0.0982(17) Uani 1 1 d . . . . .
O20 O 0.4184(2) 0.4246(3) 0.54585(15) 0.0947(16) Uani 1 1 d . . . . .
O21 O 0.4415(2) 0.5799(3) 0.54863(13) 0.0816(14) Uani 1 1 d . . . . .
O22 O 0.4390(2) 0.6378(3) 0.62004(13) 0.0874(15) Uani 1 1 d . . . . .
O23 O 0.6056(3) 0.7009(3) 0.65100(14) 0.0942(16) Uani 1 1 d . . . . .
O24 O 0.7078(3) 0.6793(3) 0.59851(15) 0.0920(16) Uani 1 1 d . . . . .
O25 O 0.8125(2) 0.4457(3) 0.51472(12) 0.0852(15) Uani 1 1 d . . . . .
O26 O 0.8241(3) 0.4926(4) 0.37774(14) 0.125(2) Uani 1 1 d . . . . .
O27 O 0.7152(4) 0.5695(6) 0.19840(19) 0.197(4) Uani 1 1 d . . . . .
O28 O 0.5596(3) 0.3858(4) 0.76754(16) 0.150(2) Uani 1 1 d . . . . .
O29 O 0.5005(3) 0.4523(4) 0.89589(19) 0.147(3) Uani 1 1 d . . . . .
O30 O 0.2501(6) 0.5838(6) 0.9923(3) 0.284(5) Uani 1 1 d . . . . .
N1 N 0.6910(3) 0.4618(3) 0.50417(14) 0.0721(16) Uani 1 1 d . . . . .
H1 H 0.656176 0.465833 0.485606 0.087 Uiso 1 1 calc R . . . .
N2 N 0.7121(4) 0.5018(6) 0.3547(2) 0.181(5) Uani 1 1 d . . . . .
H2 H 0.666003 0.494936 0.359379 0.218 Uiso 1 1 calc R . . . .
N3 N 0.7105(4) 0.5537(7) 0.2349(2) 0.184(5) Uani 1 1 d . . . . .
N4 N 0.5405(3) 0.4892(3) 0.74369(15) 0.0887(19) Uani 1 1 d . . . . .
H4 H 0.523250 0.528717 0.749565 0.106 Uiso 1 1 calc R . . . .
N5 N 0.3839(4) 0.4524(4) 0.87461(19) 0.128(3) Uani 1 1 d . . . . .
H5 H 0.351400 0.442861 0.855550 0.154 Uiso 1 1 calc R . . . .
N6 N 0.2790(5) 0.5554(6) 0.9636(3) 0.212(5) Uani 1 1 d . . . . .
N7 N 0.9997(2) 0.4044(3) 0.60149(15) 0.106(2) Uani 1 1 d D . . . .
N8 N 0.8216(3) 0.7324(3) 0.72646(17) 0.150(3) Uani 1 1 d D . . . .
N9 N 0.5653(4) 0.7846(4) 0.5042(2) 0.090(3) Uiso 0.6 1 d D . P . .
C1 C 0.6694(3) 0.4659(3) 0.54490(16) 0.0623(17) Uani 1 1 d . . . . .
C2 C 0.7101(3) 0.5234(3) 0.56443(15) 0.0623(17) Uani 1 1 d . . . . .
H2A H 0.763248 0.514589 0.564454 0.075 Uiso 1 1 calc R . . . .
H2B H 0.699799 0.564592 0.549153 0.075 Uiso 1 1 calc R . . . .
C3 C 0.5863(3) 0.4790(4) 0.54058(18) 0.0687(18) Uani 1 1 d . . . . .
H3A H 0.577344 0.521330 0.526193 0.082 Uiso 1 1 calc R . . . .
H3B H 0.562540 0.442554 0.525085 0.082 Uiso 1 1 calc R . . . .
C4 C 0.6869(3) 0.3963(3) 0.56319(16) 0.0676(18) Uani 1 1 d . . . . .
H4A H 0.659992 0.361677 0.547593 0.081 Uiso 1 1 calc R . . . .
H4B H 0.739770 0.387284 0.561938 0.081 Uiso 1 1 calc R . . . .
C5 C 0.7600(4) 0.4522(4) 0.49313(18) 0.083(2) Uani 1 1 d . . . . .
C6 C 0.7708(5) 0.4490(5) 0.4492(2) 0.133(4) Uani 1 1 d D . . . .
H6A H 0.823920 0.452218 0.445718 0.160 Uiso 1 1 calc R . . . .
H6B H 0.754829 0.404254 0.439871 0.160 Uiso 1 1 calc R . . . .
C7 C 0.7357(4) 0.4964(5) 0.4249(2) 0.175(4) Uani 1 1 d D . . . .
H7A H 0.743233 0.541199 0.436592 0.210 Uiso 1 1 calc R . . . .
H7B H 0.682595 0.487149 0.423219 0.210 Uiso 1 1 calc R . . . .
C8 C 0.7627(4) 0.4973(5) 0.3839(2) 0.110(3) Uani 1 1 d . . . . .
C9 C 0.7302(5) 0.5178(8) 0.3151(3) 0.180(2) Uani 1 1 d . U . . .
H9 H 0.784721 0.518526 0.314578 0.216 Uiso 1 1 calc R . . . .
C10 C 0.7036(6) 0.4731(8) 0.2869(3) 0.195(2) Uani 1 1 d . U . . .
H10A H 0.649545 0.473731 0.286810 0.234 Uiso 1 1 calc R . . . .
H10B H 0.719627 0.427751 0.295176 0.234 Uiso 1 1 calc R . . . .
C11 C 0.7235(6) 0.4825(9) 0.2469(3) 0.196(2) Uani 1 1 d . U . . .
C12 C 0.6819(7) 0.4450(8) 0.2155(4) 0.212(5) Uani 1 1 d . U . . .
H12A H 0.658690 0.405901 0.226668 0.318 Uiso 1 1 calc GR . . . .
H12B H 0.715448 0.430246 0.196128 0.318 Uiso 1 1 calc GR . . . .
H12C H 0.644349 0.473989 0.203082 0.318 Uiso 1 1 calc GR . . . .
C13 C 0.8102(6) 0.4770(9) 0.2431(3) 0.211(4) Uani 1 1 d . U . . .
H13A H 0.835015 0.511505 0.259205 0.316 Uiso 1 1 calc GR . . . .
H13B H 0.821240 0.483337 0.215911 0.316 Uiso 1 1 calc GR . . . .
H13C H 0.827109 0.432801 0.251955 0.316 Uiso 1 1 calc GR . . . .
C14 C 0.7209(6) 0.6089(10) 0.2621(3) 0.198(2) Uani 1 1 d . U . . .
C15 C 0.7981(7) 0.6364(9) 0.2628(4) 0.223(5) Uani 1 1 d . U . . .
H15A H 0.831799 0.604768 0.276146 0.334 Uiso 1 1 calc GR . . . .
H15B H 0.800097 0.679233 0.276630 0.334 Uiso 1 1 calc GR . . . .
H15C H 0.812186 0.643082 0.236098 0.334 Uiso 1 1 calc GR . . . .
C16 C 0.6646(7) 0.6652(9) 0.2482(4) 0.228(5) Uani 1 1 d . U . . .
H16A H 0.685000 0.691632 0.227548 0.342 Uiso 1 1 calc GR . . . .
H16B H 0.655230 0.694375 0.270224 0.342 Uiso 1 1 calc GR . . . .
H16C H 0.618706 0.644499 0.238355 0.342 Uiso 1 1 calc GR . . . .
C17 C 0.7025(6) 0.5851(8) 0.3034(3) 0.191(2) Uani 1 1 d . U . . .
H17A H 0.722729 0.618060 0.322551 0.229 Uiso 1 1 calc R . . . .
H17B H 0.648751 0.585233 0.304722 0.229 Uiso 1 1 calc R . . . .
C18 C 0.5659(3) 0.4810(4) 0.70318(17) 0.0715(19) Uani 1 1 d . . . . .
C19 C 0.5235(3) 0.4247(4) 0.68317(18) 0.079(2) Uani 1 1 d . . . . .
H19A H 0.531392 0.383325 0.698646 0.094 Uiso 1 1 calc R . . . .
H19B H 0.470751 0.435352 0.682407 0.094 Uiso 1 1 calc R . . . .
C20 C 0.6494(3) 0.4692(4) 0.70774(16) 0.077(2) Uani 1 1 d . . . . .
H20A H 0.672613 0.506639 0.722588 0.092 Uiso 1 1 calc R . . . .
H20B H 0.659105 0.427651 0.722800 0.092 Uiso 1 1 calc R . . . .
C21 C 0.5481(3) 0.5480(4) 0.68419(17) 0.076(2) Uani 1 1 d . . . . .
H21A H 0.494977 0.555954 0.685086 0.091 Uiso 1 1 calc R . . . .
H21B H 0.573582 0.583339 0.699879 0.091 Uiso 1 1 calc R . . . .
C22 C 0.5415(4) 0.4428(5) 0.7717(2) 0.116(3) Uani 1 1 d . . . . .
C23 C 0.5183(5) 0.4704(6) 0.8103(2) 0.132(4) Uani 1 1 d . . . . .
H23A H 0.562199 0.479095 0.827791 0.159 Uiso 1 1 calc R . . . .
H23B H 0.492169 0.513269 0.805823 0.159 Uiso 1 1 calc R . . . .
C24 C 0.4698(5) 0.4219(6) 0.8290(2) 0.142(4) Uani 1 1 d . . . . .
H24A H 0.494439 0.377903 0.831134 0.170 Uiso 1 1 calc R . . . .
H24B H 0.424165 0.416280 0.812398 0.170 Uiso 1 1 calc R . . . .
C25 C 0.4513(5) 0.4450(6) 0.8688(2) 0.128(4) Uani 1 1 d . . . . .
C26 C 0.3580(6) 0.4758(6) 0.9114(3) 0.152(2) Uani 1 1 d . U . . .
H26 H 0.383772 0.450163 0.933016 0.182 Uiso 1 1 calc R . . . .
C27 C 0.3747(6) 0.5478(6) 0.9169(3) 0.162(2) Uani 1 1 d . U . . .
H27A H 0.346498 0.573841 0.896714 0.194 Uiso 1 1 calc R . . . .
H27B H 0.427275 0.555289 0.913448 0.194 Uiso 1 1 calc R . . . .
C28 C 0.3556(7) 0.5750(7) 0.9593(4) 0.177(2) Uani 1 1 d . U . . .
C29 C 0.3570(8) 0.6535(7) 0.9587(4) 0.219(5) Uani 1 1 d . U . . .
H29A H 0.312659 0.670193 0.944607 0.328 Uiso 1 1 calc GR . . . .
H29B H 0.400043 0.668799 0.945689 0.328 Uiso 1 1 calc GR . . . .
H29C H 0.359233 0.670407 0.985432 0.328 Uiso 1 1 calc GR . . . .
C30 C 0.4096(7) 0.5548(7) 0.9919(4) 0.192(5) Uani 1 1 d . U . . .
H30A H 0.398099 0.509686 1.000665 0.288 Uiso 1 1 calc GR . . . .
H30B H 0.406918 0.586224 1.013527 0.288 Uiso 1 1 calc GR . . . .
H30C H 0.459109 0.555348 0.982554 0.288 Uiso 1 1 calc GR . . . .
C31 C 0.2479(6) 0.4860(7) 0.9521(3) 0.168(2) Uani 1 1 d . U . . .
C32 C 0.2694(7) 0.4368(7) 0.9845(3) 0.197(4) Uani 1 1 d . U . . .
H32A H 0.252896 0.453680 1.009163 0.295 Uiso 1 1 calc GR . . . .
H32B H 0.322693 0.431727 0.986517 0.295 Uiso 1 1 calc GR . . . .
H32C H 0.246602 0.393439 0.978607 0.295 Uiso 1 1 calc GR . . . .
C33 C 0.1673(7) 0.4942(8) 0.9478(4) 0.203(5) Uani 1 1 d . U . . .
H33A H 0.148946 0.507249 0.972802 0.305 Uiso 1 1 calc GR . . . .
H33B H 0.144743 0.451811 0.939275 0.305 Uiso 1 1 calc GR . . . .
H33C H 0.154948 0.528829 0.928390 0.305 Uiso 1 1 calc GR . . . .
C34 C 0.2777(6) 0.4656(6) 0.9133(3) 0.160(2) Uani 1 1 d . U . . .
H34A H 0.266448 0.417774 0.908508 0.193 Uiso 1 1 calc R . . . .
H34B H 0.251990 0.491640 0.892193 0.193 Uiso 1 1 calc R . . . .
C41 C 1.0704(4) 0.3674(4) 0.6069(2) 0.119(2) Uani 1 1 d D U . . .
H H 1.085954 0.353744 0.581008 0.143 Uiso 1 1 calc R . . . .
HA H 1.108084 0.398092 0.618443 0.143 Uiso 1 1 calc R . . . .
C42 C 1.0676(4) 0.3069(4) 0.6319(3) 0.136(2) Uani 1 1 d D U . . .
HB H 1.030105 0.275687 0.620664 0.163 Uiso 1 1 calc R . . . .
HC H 1.053462 0.319971 0.658126 0.163 Uiso 1 1 calc R . . . .
C43 C 1.1419(4) 0.2717(4) 0.6353(3) 0.152(2) Uani 1 1 d D U . . .
HD H 1.155948 0.258989 0.609026 0.182 Uiso 1 1 calc R . . . .
HE H 1.179228 0.303137 0.646493 0.182 Uiso 1 1 calc R . . . .
C44 C 1.1407(7) 0.2097(5) 0.6606(3) 0.174(4) Uani 1 1 d D U . . .
HF H 1.127610 0.222226 0.686812 0.261 Uiso 1 1 calc GR . . . .
HG H 1.189224 0.188924 0.662125 0.261 Uiso 1 1 calc GR . . . .
HH H 1.104671 0.178038 0.649328 0.261 Uiso 1 1 calc GR . . . .
C45 C 0.9738(4) 0.4283(4) 0.64032(18) 0.108(2) Uani 1 1 d D U . . .
HI H 0.962679 0.388598 0.656068 0.129 Uiso 1 1 calc R . . . .
HJ H 0.927580 0.453320 0.635314 0.129 Uiso 1 1 calc R . . . .
C46 C 1.0274(4) 0.4726(4) 0.6644(2) 0.1156(19) Uani 1 1 d D U . . .
HK H 1.046121 0.507431 0.647156 0.139 Uiso 1 1 calc R . . . .
HL H 1.069536 0.444969 0.673934 0.139 Uiso 1 1 calc R . . . .
C47 C 0.9954(4) 0.5071(4) 0.6994(2) 0.117(2) Uani 1 1 d D U . . .
HM H 1.032544 0.537239 0.711984 0.141 Uiso 1 1 calc R . . . .
HN H 0.952808 0.534563 0.690277 0.141 Uiso 1 1 calc R . . . .
C48 C 0.9724(5) 0.4579(5) 0.7281(3) 0.141(3) Uani 1 1 d D U . . .
HO H 0.970400 0.413374 0.716211 0.211 Uiso 1 1 calc GR . . . .
HP H 0.923864 0.469888 0.736345 0.211 Uiso 1 1 calc GR . . . .
HQ H 1.007501 0.457725 0.750659 0.211 Uiso 1 1 calc GR . . . .
C49 C 0.9409(4) 0.3606(4) 0.58313(19) 0.108(2) Uani 1 1 d D U . . .
HR H 0.895665 0.387469 0.579843 0.129 Uiso 1 1 calc R . . . .
HS H 0.931493 0.324317 0.601729 0.129 Uiso 1 1 calc R . . . .
C50 C 0.9540(4) 0.3287(4) 0.5444(2) 0.1156(19) Uani 1 1 d D U . . .
HT H 0.965355 0.364143 0.525705 0.139 Uiso 1 1 calc R . . . .
HU H 0.997070 0.298971 0.547626 0.139 Uiso 1 1 calc R . . . .
C51 C 0.8910(4) 0.2895(4) 0.5281(2) 0.126(2) Uani 1 1 d D U . . .
HV H 0.848412 0.319813 0.524434 0.151 Uiso 1 1 calc R . . . .
HW H 0.878689 0.255352 0.547438 0.151 Uiso 1 1 calc R . . . .
C52 C 0.9017(6) 0.2555(6) 0.4907(3) 0.169(4) Uani 1 1 d D U . . .
HX H 0.952707 0.260177 0.484164 0.254 Uiso 1 1 calc GR . . . .
HY H 0.869628 0.275731 0.470105 0.254 Uiso 1 1 calc GR . . . .
HZ H 0.889709 0.207962 0.492971 0.254 Uiso 1 1 calc GR . . . .
C53 C 1.0157(3) 0.4626(4) 0.5763(2) 0.097(2) Uani 1 1 d D U . . .
H0AA H 1.057143 0.487913 0.588857 0.116 Uiso 1 1 calc R . . . .
H1AA H 1.031319 0.445656 0.551158 0.116 Uiso 1 1 calc R . . . .
C54 C 0.9534(4) 0.5091(4) 0.5686(2) 0.1038(18) Uani 1 1 d D U . . .
H2AA H 0.934150 0.523517 0.593523 0.125 Uiso 1 1 calc R . . . .
H3AA H 0.913636 0.486167 0.553117 0.125 Uiso 1 1 calc R . . . .
C55 C 0.9788(4) 0.5685(4) 0.5469(2) 0.116(2) Uani 1 1 d D U . . .
H4AA H 1.001324 0.553347 0.523070 0.140 Uiso 1 1 calc R . . . .
H5AA H 1.016507 0.592553 0.563263 0.140 Uiso 1 1 calc R . . . .
C56 C 0.9171(5) 0.6151(5) 0.5360(3) 0.148(3) Uani 1 1 d D U . . .
H6AA H 0.887145 0.596375 0.514151 0.222 Uiso 1 1 calc GR . . . .
H7AA H 0.936823 0.658427 0.528479 0.222 Uiso 1 1 calc GR . . . .
H8AA H 0.886997 0.621168 0.558301 0.222 Uiso 1 1 calc GR . . . .
C57 C 0.8367(5) 0.7162(5) 0.6848(2) 0.095(3) Uiso 0.7 1 d D U P . .
H9AA H 0.862800 0.672935 0.684790 0.113 Uiso 0.7 1 calc R . P . .
H0BA H 0.789023 0.709545 0.670234 0.113 Uiso 0.7 1 calc R . P . .
C58 C 0.8800(6) 0.7656(5) 0.6622(2) 0.108(3) Uiso 0.7 1 d D U P . .
H1BA H 0.854836 0.809341 0.661780 0.130 Uiso 0.7 1 calc R . P . .
H2BA H 0.928815 0.771664 0.675705 0.130 Uiso 0.7 1 calc R . P . .
C59 C 0.8897(6) 0.7436(6) 0.6208(2) 0.120(3) Uiso 0.7 1 d D U P . .
H3BA H 0.914087 0.699445 0.621623 0.144 Uiso 0.7 1 calc R . P . .
H4BA H 0.840555 0.737363 0.607698 0.144 Uiso 0.7 1 calc R . P . .
C60 C 0.9326(7) 0.7898(7) 0.5962(4) 0.154(5) Uiso 0.7 1 d D U P . .
H5BA H 0.914193 0.835492 0.598491 0.231 Uiso 0.7 1 calc GR . P . .
H6BA H 0.927252 0.775516 0.568999 0.231 Uiso 0.7 1 calc GR . P . .
H7BA H 0.984363 0.788392 0.605225 0.231 Uiso 0.7 1 calc GR . P . .
C61 C 0.7915(4) 0.8022(4) 0.7293(3) 0.083(2) Uiso 0.7 1 d D U P . .
H8BA H 0.786257 0.813007 0.757017 0.100 Uiso 0.7 1 calc R . P . .
H9BA H 0.827047 0.834044 0.719171 0.100 Uiso 0.7 1 calc R . P . .
C62 C 0.7208(5) 0.8114(4) 0.7079(3) 0.098(3) Uiso 0.7 1 d D U P . .
H0CA H 0.722131 0.792824 0.681321 0.118 Uiso 0.7 1 calc R . P . .
H1CA H 0.681813 0.788380 0.721390 0.118 Uiso 0.7 1 calc R . P . .
C63 C 0.7072(5) 0.8824(4) 0.7063(4) 0.109(3) Uiso 0.7 1 d D U P . .
H2CA H 0.744447 0.903216 0.690552 0.131 Uiso 0.7 1 calc R . P . .
H3CA H 0.714246 0.900496 0.732975 0.131 Uiso 0.7 1 calc R . P . .
C64 C 0.6351(6) 0.9030(9) 0.6902(5) 0.173(6) Uiso 0.7 1 d D U P . .
H4CA H 0.618048 0.871670 0.669746 0.259 Uiso 0.7 1 calc GR . P . .
H5CA H 0.638144 0.947967 0.679265 0.259 Uiso 0.7 1 calc GR . P . .
H6CA H 0.600635 0.903028 0.710891 0.259 Uiso 0.7 1 calc GR . P . .
C65 C 0.7720(5) 0.6786(5) 0.7396(2) 0.094(3) Uiso 0.7 1 d D U P . .
H7CA H 0.797155 0.635080 0.737525 0.112 Uiso 0.7 1 calc R . P . .
H8CA H 0.727867 0.677382 0.721509 0.112 Uiso 0.7 1 calc R . P . .
C66 C 0.7478(5) 0.6862(5) 0.7810(2) 0.098(3) Uiso 0.7 1 d D U P . .
H9CA H 0.791334 0.688500 0.799428 0.117 Uiso 0.7 1 calc R . P . .
H0DA H 0.719982 0.728294 0.783165 0.117 Uiso 0.7 1 calc R . P . .
C67 C 0.7006(6) 0.6278(4) 0.7914(4) 0.109(3) Uiso 0.7 1 d D U P . .
H1DA H 0.674058 0.640209 0.814509 0.131 Uiso 0.7 1 calc R . P . .
H2DA H 0.663577 0.620390 0.769663 0.131 Uiso 0.7 1 calc R . P . .
C68 C 0.7396(7) 0.5632(5) 0.7998(4) 0.139(5) Uiso 0.7 1 d D U P . .
H3DA H 0.706505 0.525868 0.793240 0.209 Uiso 0.7 1 calc GR . P . .
H4DA H 0.755383 0.561170 0.827428 0.209 Uiso 0.7 1 calc GR . P . .
H5DA H 0.782342 0.560344 0.784122 0.209 Uiso 0.7 1 calc GR . P . .
C69 C 0.8928(5) 0.7295(5) 0.7510(4) 0.140(4) Uiso 0.7 1 d D U P . .
H6DA H 0.927070 0.761136 0.739583 0.168 Uiso 0.7 1 calc R . P . .
H7DA H 0.883161 0.746855 0.777137 0.168 Uiso 0.7 1 calc R . P . .
C70 C 0.9323(6) 0.6637(5) 0.7567(5) 0.160(4) Uiso 0.7 1 d D U P . .
H8DA H 0.902544 0.634374 0.772625 0.192 Uiso 0.7 1 calc R . P . .
H9DA H 0.935172 0.642257 0.730986 0.192 Uiso 0.7 1 calc R . P . .
C71 C 1.0072(6) 0.6672(6) 0.7755(4) 0.185(4) Uiso 0.7 1 d D U P . .
H0EA H 1.012411 0.705618 0.793544 0.222 Uiso 0.7 1 calc R . P . .
H1EA H 1.044281 0.670773 0.755902 0.222 Uiso 0.7 1 calc R . P . .
C72 C 1.014(2) 0.6023(7) 0.7970(6) 0.215(10) Uiso 0.4 1 d D U P . .
H2EA H 0.975715 0.599504 0.815668 0.322 Uiso 0.4 1 calc GR . P . .
H3EA H 1.062021 0.599640 0.810954 0.322 Uiso 0.4 1 calc GR . P . .
H4EA H 1.008292 0.565173 0.778515 0.322 Uiso 0.4 1 calc GR . P . .
C73 C 0.6092(5) 0.7229(5) 0.5036(4) 0.100(4) Uiso 0.5 1 d D U P . .
H5EA H 0.625820 0.711809 0.530733 0.120 Uiso 0.5 1 calc R . P . .
H6EA H 0.577048 0.686157 0.493778 0.120 Uiso 0.5 1 calc R . P . .
C74 C 0.6713(5) 0.7249(6) 0.4810(4) 0.103(3) Uiso 0.5 1 d D U P . .
H7EA H 0.698528 0.766564 0.487352 0.124 Uiso 0.5 1 calc R . P . .
H8EA H 0.654082 0.727318 0.453258 0.124 Uiso 0.5 1 calc R . P . .
C75 C 0.7220(5) 0.6692(6) 0.4858(3) 0.093(3) Uiso 0.5 1 d D U P . .
H9EA H 0.693876 0.626979 0.483730 0.111 Uiso 0.5 1 calc R . P . .
H0FA H 0.746105 0.671180 0.512274 0.111 Uiso 0.5 1 calc R . P . .
C76 C 0.7782(7) 0.6674(10) 0.4577(4) 0.120(5) Uiso 0.5 1 d D U P . .
H1FA H 0.755498 0.659381 0.431679 0.181 Uiso 0.5 1 calc GR . P . .
H2FA H 0.812949 0.631461 0.464581 0.181 Uiso 0.5 1 calc GR . P . .
H3FA H 0.804140 0.710276 0.458071 0.181 Uiso 0.5 1 calc GR . P . .
C77 C 0.6049(6) 0.8398(5) 0.5261(3) 0.106(4) Uiso 0.5 1 d D U P . .
H4FA H 0.643247 0.858652 0.510242 0.127 Uiso 0.5 1 calc R . P . .
H5FA H 0.570332 0.875974 0.531750 0.127 Uiso 0.5 1 calc R . P . .
C78 C 0.6371(8) 0.8135(6) 0.5613(3) 0.138(4) Uiso 0.5 1 d D U P . .
H6FA H 0.670169 0.775853 0.556026 0.165 Uiso 0.5 1 calc R . P . .
H7FA H 0.599055 0.797415 0.578218 0.165 Uiso 0.5 1 calc R . P . .
C79 C 0.6792(6) 0.8707(6) 0.5801(3) 0.155(5) Uiso 0.5 1 d D U P . .
H8FA H 0.671237 0.904939 0.559580 0.186 Uiso 0.5 1 calc R . P . .
H9FA H 0.645196 0.883557 0.600065 0.186 Uiso 0.5 1 calc R . P . .
C80 C 0.7490(7) 0.8954(12) 0.5991(6) 0.211(9) Uiso 0.5 1 d D U P . .
H0GA H 0.742302 0.904547 0.626602 0.316 Uiso 0.5 1 calc GR . P . .
H1GA H 0.763557 0.936586 0.586265 0.316 Uiso 0.5 1 calc GR . P . .
H2GA H 0.787026 0.861490 0.596952 0.316 Uiso 0.5 1 calc GR . P . .
C81 C 0.4970(5) 0.7681(9) 0.5239(4) 0.152(5) Uiso 0.5 1 d D U P . .
H3GA H 0.513838 0.739157 0.545927 0.183 Uiso 0.5 1 calc R . P . .
H4GA H 0.482569 0.810820 0.535650 0.183 Uiso 0.5 1 calc R . P . .
C82 C 0.4285(4) 0.7384(8) 0.5093(4) 0.137(4) Uiso 0.5 1 d D U P . .
H5GA H 0.441295 0.695777 0.496802 0.164 Uiso 0.5 1 calc R . P . .
H6GA H 0.408650 0.767987 0.488191 0.164 Uiso 0.5 1 calc R . P . .
C83 C 0.3668(6) 0.7233(8) 0.5337(4) 0.133(4) Uiso 0.5 1 d D U P . .
H7GA H 0.353520 0.675367 0.532168 0.159 Uiso 0.5 1 calc R . P . .
H8GA H 0.378817 0.735339 0.561227 0.159 Uiso 0.5 1 calc R . P . .
C84 C 0.3084(5) 0.7649(8) 0.5167(6) 0.186(8) Uiso 0.5 1 d D U P . .
H9GA H 0.292585 0.796343 0.536322 0.279 Uiso 0.5 1 calc GR . P . .
H0HA H 0.267139 0.736669 0.507697 0.279 Uiso 0.5 1 calc GR . P . .
H1HA H 0.326148 0.789795 0.494692 0.279 Uiso 0.5 1 calc GR . P . .
C85 C 0.5460(8) 0.8093(7) 0.4643(3) 0.143(5) Uiso 0.5 1 d D U P . .
H2HA H 0.526953 0.771880 0.447885 0.171 Uiso 0.5 1 calc R . P . .
H3HA H 0.590368 0.826875 0.452846 0.171 Uiso 0.5 1 calc R . P . .
C86 C 0.4896(8) 0.8633(6) 0.4649(3) 0.145(4) Uiso 0.5 1 d D U P . .
H4HA H 0.506724 0.898426 0.483561 0.174 Uiso 0.5 1 calc R . P . .
H5HA H 0.443734 0.844415 0.474042 0.174 Uiso 0.5 1 calc R . P . .
C87 C 0.4744(8) 0.8942(6) 0.4252(3) 0.146(4) Uiso 0.5 1 d D U P . .
H6HA H 0.522284 0.908253 0.416191 0.175 Uiso 0.5 1 calc R . P . .
H7HA H 0.456683 0.857590 0.407762 0.175 Uiso 0.5 1 calc R . P . .
C88 C 0.4255(8) 0.9493(7) 0.4179(7) 0.153(7) Uiso 0.5 1 d D U P . .
H8HA H 0.386076 0.947178 0.435860 0.229 Uiso 0.5 1 calc GR . P . .
H9HA H 0.404565 0.946898 0.391066 0.229 Uiso 0.5 1 calc GR . P . .
H0IA H 0.452266 0.991319 0.421761 0.229 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.344(3) . ?
Mo1 O2 2.351(4) . ?
Mo1 O7 1.922(4) . ?
Mo1 O12 1.925(4) . ?
Mo1 O13 1.705(4) . ?
Mo1 O14 1.714(4) . ?
Mo2 O2 2.435(4) . ?
Mo2 O3 2.323(4) . ?
Mo2 O7 1.920(4) . ?
Mo2 O8 1.915(4) . ?
Mo2 O15 1.708(4) . ?
Mo2 O16 1.702(5) . ?
Mo3 O3 2.336(4) . ?
Mo3 O4 2.418(4) . ?
Mo3 O8 1.932(4) . ?
Mo3 O9 1.935(4) . ?
Mo3 O17 1.713(5) . ?
Mo3 O18 1.698(5) . ?
Mo4 O4 2.337(4) . ?
Mo4 O5 2.354(4) . ?
Mo4 O9 1.923(4) . ?
Mo4 O10 1.934(5) . ?
Mo4 O19 1.695(5) . ?
Mo4 O20 1.713(5) . ?
Mo5 O5 2.406(4) . ?
Mo5 O6 2.313(4) . ?
Mo5 O10 1.934(5) . ?
Mo5 O11 1.920(4) . ?
Mo5 O21 1.706(4) . ?
Mo5 O22 1.705(5) . ?
Mo6 O1 2.390(4) . ?
Mo6 O6 2.365(4) . ?
Mo6 O11 1.928(4) . ?
Mo6 O12 1.919(4) . ?
Mo6 O23 1.716(5) . ?
Mo6 O24 1.689(5) . ?
Mn7 O1 1.968(4) . ?
Mn7 O2 1.944(3) . ?
Mn7 O3 2.041(4) . ?
Mn7 O4 1.973(4) . ?
Mn7 O5 1.938(4) . ?
Mn7 O6 2.032(4) . ?
O1 C2 1.444(6) . ?
O2 C20 1.438(7) . ?
O3 C4 1.428(7) . ?
O4 C19 1.445(7) . ?
O5 C3 1.440(7) . ?
O6 C21 1.421(7) . ?
O25 C5 1.188(8) . ?
O26 C8 1.163(8) . ?
O27 N3 1.305(10) . ?
O28 C22 1.201(12) . ?
O29 C25 1.266(10) . ?
O30 N6 1.281(13) . ?
N1 C1 1.484(7) . ?
N1 C5 1.355(8) . ?
N2 C8 1.331(9) . ?
N2 C9 1.459(11) . ?
N3 C11 1.50(2) . ?
N3 C14 1.453(19) . ?
N4 C18 1.507(8) . ?
N4 C22 1.338(10) . ?
N5 C25 1.273(11) . ?
N5 C26 1.457(11) . ?
N6 C28 1.473(17) . ?
N6 C31 1.545(17) . ?
N7 C41 1.495(8) . ?
N7 C45 1.524(8) . ?
N7 C49 1.500(8) . ?
N7 C53 1.492(9) . ?
N8 C57 1.513(9) . ?
N8 C61 1.508(10) . ?
N8 C65 1.497(10) . ?
N8 C69 1.513(11) . ?
N9 C73 1.474(11) . ?
N9 C77 1.501(11) . ?
N9 C81 1.496(12) . ?
N9 C85 1.482(12) . ?
C1 C2 1.507(8) . ?
C1 C3 1.543(7) . ?
C1 C4 1.555(9) . ?
C5 C6 1.540(9) . ?
C6 C7 1.397(10) . ?
C7 C8 1.522(10) . ?
C9 C10 1.388(18) . ?
C9 C17 1.49(2) . ?
C10 C11 1.459(15) . ?
C11 C12 1.489(19) . ?
C11 C13 1.606(14) . ?
C14 C15 1.518(17) . ?
C14 C16 1.58(2) . ?
C14 C17 1.556(15) . ?
C18 C19 1.512(9) . ?
C18 C20 1.547(8) . ?
C18 C21 1.518(10) . ?
C22 C23 1.524(11) . ?
C23 C24 1.490(14) . ?
C24 C25 1.507(12) . ?
C26 C27 1.483(16) . ?
C26 C34 1.493(14) . ?
C27 C28 1.616(16) . ?
C28 C29 1.571(18) . ?
C28 C30 1.507(17) . ?
C31 C32 1.521(17) . ?
C31 C33 1.485(16) . ?
C31 C34 1.532(15) . ?
C41 C42 1.490(10) . ?
C42 C43 1.531(10) . ?
C43 C44 1.518(11) . ?
C45 C46 1.531(9) . ?
C46 C47 1.537(9) . ?
C47 C48 1.474(10) . ?
C49 C50 1.510(9) . ?
C50 C51 1.478(10) . ?
C51 C52 1.483(11) . ?
C53 C54 1.484(9) . ?
C54 C55 1.495(10) . ?
C55 C56 1.496(11) . ?
C57 C58 1.513(12) . ?
C58 C59 1.513(11) . ?
C59 C60 1.509(13) . ?
C61 C62 1.463(11) . ?
C62 C63 1.443(11) . ?
C63 C64 1.461(13) . ?
C65 C66 1.529(11) . ?
C66 C67 1.511(11) . ?
C67 C68 1.497(12) . ?
C69 C70 1.510(12) . ?
C70 C71 1.482(13) . ?
C71 C72 1.497(15) . ?
C73 C74 1.419(13) . ?
C74 C75 1.454(13) . ?
C75 C76 1.456(13) . ?
C77 C78 1.418(13) . ?
C78 C79 1.506(13) . ?
C79 C80 1.485(14) . ?
C81 C82 1.452(13) . ?
C82 C83 1.481(13) . ?
C83 C84 1.451(14) . ?
C85 C86 1.497(14) . ?
C86 C87 1.512(13) . ?
C87 C88 1.434(14) . ?

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 Mo1 O2 70.83(13) . . ?
O7 Mo1 O1 80.04(15) . . ?
O7 Mo1 O2 72.34(15) . . ?
O7 Mo1 O12 145.77(16) . . ?
O12 Mo1 O1 71.30(15) . . ?
O12 Mo1 O2 80.70(16) . . ?
O13 Mo1 O1 94.55(17) . . ?
O13 Mo1 O2 163.57(17) . . ?
O13 Mo1 O7 98.34(19) . . ?
O13 Mo1 O12 102.1(2) . . ?
O13 Mo1 O14 105.7(2) . . ?
O14 Mo1 O1 158.76(16) . . ?
O14 Mo1 O2 89.82(18) . . ?
O14 Mo1 O7 102.9(2) . . ?
O14 Mo1 O12 97.63(19) . . ?
O3 Mo2 O2 70.87(12) . . ?
O7 Mo2 O2 70.41(14) . . ?
O7 Mo2 O3 80.82(14) . . ?
O8 Mo2 O2 79.53(16) . . ?
O8 Mo2 O3 71.86(16) . . ?
O8 Mo2 O7 144.63(17) . . ?
O15 Mo2 O2 91.07(19) . . ?
O15 Mo2 O3 160.56(18) . . ?
O15 Mo2 O7 100.3(2) . . ?
O15 Mo2 O8 98.4(2) . . ?
O16 Mo2 O2 161.97(18) . . ?
O16 Mo2 O3 92.87(18) . . ?
O16 Mo2 O7 100.0(2) . . ?
O16 Mo2 O8 103.3(2) . . ?
O16 Mo2 O15 105.9(2) . . ?
O3 Mo3 O4 71.64(13) . . ?
O8 Mo3 O3 71.28(16) . . ?
O8 Mo3 O4 81.28(16) . . ?
O8 Mo3 O9 145.2(2) . . ?
O9 Mo3 O3 80.84(16) . . ?
O9 Mo3 O4 70.20(16) . . ?
O17 Mo3 O3 92.3(2) . . ?
O17 Mo3 O4 161.5(2) . . ?
O17 Mo3 O8 102.7(2) . . ?
O17 Mo3 O9 98.8(2) . . ?
O18 Mo3 O3 161.1(2) . . ?
O18 Mo3 O4 91.4(2) . . ?
O18 Mo3 O8 98.5(2) . . ?
O18 Mo3 O9 101.7(2) . . ?
O18 Mo3 O17 105.6(3) . . ?
O4 Mo4 O5 70.55(13) . . ?
O9 Mo4 O4 72.26(17) . . ?
O9 Mo4 O5 81.12(16) . . ?
O9 Mo4 O10 146.30(17) . . ?
O10 Mo4 O4 79.48(16) . . ?
O10 Mo4 O5 72.30(15) . . ?
O19 Mo4 O4 94.7(2) . . ?
O19 Mo4 O5 163.1(2) . . ?
O19 Mo4 O9 102.6(2) . . ?
O19 Mo4 O10 97.5(2) . . ?
O19 Mo4 O20 106.0(2) . . ?
O20 Mo4 O4 159.12(18) . . ?
O20 Mo4 O5 89.46(18) . . ?
O20 Mo4 O9 99.4(2) . . ?
O20 Mo4 O10 100.6(2) . . ?
O6 Mo5 O5 70.69(13) . . ?
O10 Mo5 O5 71.09(15) . . ?
O10 Mo5 O6 80.18(15) . . ?
O11 Mo5 O5 80.57(16) . . ?
O11 Mo5 O6 72.61(15) . . ?
O11 Mo5 O10 145.86(17) . . ?
O21 Mo5 O5 90.16(18) . . ?
O21 Mo5 O6 159.86(17) . . ?
O21 Mo5 O10 99.9(2) . . ?
O21 Mo5 O11 98.78(19) . . ?
O22 Mo5 O5 162.69(18) . . ?
O22 Mo5 O6 93.86(18) . . ?
O22 Mo5 O10 99.2(2) . . ?
O22 Mo5 O11 102.7(2) . . ?
O22 Mo5 O21 105.9(2) . . ?
O6 Mo6 O1 71.37(12) . . ?
O11 Mo6 O1 81.98(15) . . ?
O11 Mo6 O6 71.27(15) . . ?
O12 Mo6 O1 70.34(15) . . ?
O12 Mo6 O6 80.09(15) . . ?
O12 Mo6 O11 145.27(19) . . ?
O23 Mo6 O1 162.7(2) . . ?
O23 Mo6 O6 93.8(2) . . ?
O23 Mo6 O11 102.0(2) . . ?
O23 Mo6 O12 99.0(2) . . ?
O24 Mo6 O1 89.9(2) . . ?
O24 Mo6 O6 159.5(2) . . ?
O24 Mo6 O11 98.6(2) . . ?
O24 Mo6 O12 101.8(2) . . ?
O24 Mo6 O23 105.9(3) . . ?
O1 Mn7 O3 92.56(16) . . ?
O1 Mn7 O4 179.63(18) . . ?
O1 Mn7 O6 87.79(16) . . ?
O2 Mn7 O1 88.13(15) . . ?
O2 Mn7 O3 87.61(16) . . ?
O2 Mn7 O4 92.10(16) . . ?
O2 Mn7 O6 92.73(16) . . ?
O4 Mn7 O3 87.74(16) . . ?
O4 Mn7 O6 91.90(16) . . ?
O5 Mn7 O1 92.09(15) . . ?
O5 Mn7 O2 179.56(17) . . ?
O5 Mn7 O3 92.75(16) . . ?
O5 Mn7 O4 87.67(16) . . ?
O5 Mn7 O6 86.90(16) . . ?
O6 Mn7 O3 179.51(15) . . ?
Mo1 O1 Mo6 90.62(13) . . ?
Mn7 O1 Mo1 100.28(15) . . ?
Mn7 O1 Mo6 100.96(14) . . ?
C2 O1 Mo1 121.5(3) . . ?
C2 O1 Mo6 121.8(3) . . ?
C2 O1 Mn7 116.6(3) . . ?
Mo1 O2 Mo2 89.27(11) . . ?
Mn7 O2 Mo1 100.75(16) . . ?
Mn7 O2 Mo2 100.30(16) . . ?
C20 O2 Mo1 120.4(4) . . ?
C20 O2 Mo2 122.6(4) . . ?
C20 O2 Mn7 117.9(3) . . ?
Mo2 O3 Mo3 91.37(14) . . ?
Mn7 O3 Mo2 101.18(15) . . ?
Mn7 O3 Mo3 100.67(14) . . ?
C4 O3 Mo2 122.5(3) . . ?
C4 O3 Mo3 121.2(3) . . ?
C4 O3 Mn7 115.2(3) . . ?
Mo4 O4 Mo3 90.44(14) . . ?
Mn7 O4 Mo3 99.95(15) . . ?
Mn7 O4 Mo4 100.65(17) . . ?
C19 O4 Mo3 123.5(4) . . ?
C19 O4 Mo4 120.4(3) . . ?
C19 O4 Mn7 116.6(4) . . ?
Mo4 O5 Mo5 89.76(12) . . ?
Mn7 O5 Mo4 101.13(16) . . ?
Mn7 O5 Mo5 101.04(16) . . ?
C3 O5 Mo4 120.9(3) . . ?
C3 O5 Mo5 121.3(4) . . ?
C3 O5 Mn7 117.5(3) . . ?
Mo5 O6 Mo6 91.08(14) . . ?
Mn7 O6 Mo5 101.36(15) . . ?
Mn7 O6 Mo6 99.88(14) . . ?
C21 O6 Mo5 123.0(3) . . ?
C21 O6 Mo6 122.7(3) . . ?
C21 O6 Mn7 114.0(4) . . ?
Mo2 O7 Mo1 122.14(19) . . ?
Mo2 O8 Mo3 120.1(2) . . ?
Mo4 O9 Mo3 122.1(2) . . ?
Mo4 O10 Mo5 120.6(2) . . ?
Mo5 O11 Mo6 120.4(2) . . ?
Mo6 O12 Mo1 122.2(2) . . ?
C5 N1 C1 125.5(5) . . ?
C8 N2 C9 122.3(7) . . ?
O27 N3 C11 118.6(11) . . ?
O27 N3 C14 115.0(12) . . ?
C14 N3 C11 122.1(9) . . ?
C22 N4 C18 127.0(7) . . ?
C25 N5 C26 123.0(8) . . ?
O30 N6 C28 113.7(11) . . ?
O30 N6 C31 115.7(10) . . ?
C28 N6 C31 123.6(10) . . ?
C41 N7 C45 111.2(5) . . ?
C41 N7 C49 110.9(6) . . ?
C49 N7 C45 107.4(5) . . ?
C53 N7 C41 105.1(5) . . ?
C53 N7 C45 110.4(6) . . ?
C53 N7 C49 111.9(5) . . ?
C57 N8 C69 108.8(7) . . ?
C61 N8 C57 110.4(7) . . ?
C61 N8 C69 107.8(6) . . ?
C65 N8 C57 106.4(6) . . ?
C65 N8 C61 114.5(6) . . ?
C65 N8 C69 108.9(7) . . ?
C73 N9 C77 112.0(8) . . ?
C73 N9 C81 107.1(9) . . ?
C73 N9 C85 111.5(9) . . ?
C81 N9 C77 109.1(9) . . ?
C85 N9 C77 107.5(8) . . ?
C85 N9 C81 109.6(9) . . ?
N1 C1 C2 108.1(5) . . ?
N1 C1 C3 103.8(4) . . ?
N1 C1 C4 105.8(5) . . ?
C2 C1 C3 111.9(5) . . ?
C2 C1 C4 114.8(5) . . ?
C3 C1 C4 111.7(5) . . ?
O1 C2 C1 113.2(4) . . ?
O5 C3 C1 112.6(4) . . ?
O3 C4 C1 113.2(5) . . ?
O25 C5 N1 125.0(6) . . ?
O25 C5 C6 117.6(6) . . ?
N1 C5 C6 117.4(6) . . ?
C7 C6 C5 118.7(7) . . ?
C6 C7 C8 113.6(7) . . ?
O26 C8 N2 120.3(7) . . ?
O26 C8 C7 122.8(7) . . ?
N2 C8 C7 116.9(6) . . ?
N2 C9 C17 111.1(10) . . ?
C10 C9 N2 115.0(12) . . ?
C10 C9 C17 107.1(9) . . ?
C9 C10 C11 118.6(13) . . ?
N3 C11 C13 100.6(11) . . ?
C10 C11 N3 109.9(12) . . ?
C10 C11 C12 118.3(12) . . ?
C10 C11 C13 112.0(9) . . ?
C12 C11 N3 102.3(10) . . ?
C12 C11 C13 111.7(11) . . ?
N3 C14 C15 111.9(11) . . ?
N3 C14 C16 106.9(9) . . ?
N3 C14 C17 109.2(13) . . ?
C15 C14 C16 109.6(14) . . ?
C15 C14 C17 110.5(9) . . ?
C17 C14 C16 108.7(10) . . ?
C9 C17 C14 115.9(11) . . ?
N4 C18 C19 109.0(5) . . ?
N4 C18 C20 106.4(4) . . ?
N4 C18 C21 103.5(5) . . ?
C19 C18 C20 114.1(6) . . ?
C19 C18 C21 111.8(5) . . ?
C21 C18 C20 111.4(5) . . ?
O4 C19 C18 113.2(5) . . ?
O2 C20 C18 112.3(4) . . ?
O6 C21 C18 115.8(5) . . ?
O28 C22 N4 124.4(7) . . ?
O28 C22 C23 122.9(8) . . ?
N4 C22 C23 112.7(8) . . ?
C24 C23 C22 110.2(9) . . ?
C23 C24 C25 111.5(9) . . ?
O29 C25 N5 121.7(8) . . ?
O29 C25 C24 121.2(8) . . ?
N5 C25 C24 116.9(8) . . ?
N5 C26 C27 110.5(9) . . ?
N5 C26 C34 111.6(9) . . ?
C27 C26 C34 108.9(9) . . ?
C26 C27 C28 112.9(9) . . ?
N6 C28 C27 105.2(10) . . ?
N6 C28 C29 106.5(11) . . ?
N6 C28 C30 116.1(11) . . ?
C29 C28 C27 108.7(11) . . ?
C30 C28 C27 114.4(10) . . ?
C30 C28 C29 105.5(11) . . ?
C32 C31 N6 108.5(10) . . ?
C32 C31 C34 112.2(10) . . ?
C33 C31 N6 106.1(11) . . ?
C33 C31 C32 111.0(11) . . ?
C33 C31 C34 110.3(10) . . ?
C34 C31 N6 108.6(10) . . ?
C26 C34 C31 114.0(9) . . ?
C42 C41 N7 114.5(6) . . ?
C41 C42 C43 110.8(7) . . ?
C44 C43 C42 112.1(8) . . ?
N7 C45 C46 115.6(5) . . ?
C45 C46 C47 114.9(6) . . ?
C48 C47 C46 111.4(7) . . ?
N7 C49 C50 118.1(6) . . ?
C51 C50 C49 113.4(6) . . ?
C50 C51 C52 115.7(8) . . ?
C54 C53 N7 114.6(5) . . ?
C53 C54 C55 109.2(6) . . ?
C54 C55 C56 111.7(7) . . ?
C58 C57 N8 118.8(7) . . ?
C59 C58 C57 112.9(8) . . ?
C60 C59 C58 116.4(9) . . ?
C62 C61 N8 113.6(7) . . ?
C63 C62 C61 106.8(8) . . ?
C62 C63 C64 116.3(10) . . ?
N8 C65 C66 115.2(7) . . ?
C67 C66 C65 110.3(8) . . ?
C68 C67 C66 116.1(9) . . ?
C70 C69 N8 119.7(9) . . ?
C71 C70 C69 116.1(10) . . ?
C70 C71 C72 102.8(17) . . ?
C74 C73 N9 116.2(9) . . ?
C73 C74 C75 116.5(10) . . ?
C74 C75 C76 114.6(11) . . ?
C78 C77 N9 108.7(9) . . ?
C77 C78 C79 105.2(9) . . ?
C80 C79 C78 148.0(14) . . ?
C82 C81 N9 131.6(12) . . ?
C81 C82 C83 124.2(12) . . ?
C84 C83 C82 102.9(11) . . ?
N9 C85 C86 110.7(9) . . ?
C85 C86 C87 111.8(10) . . ?
C88 C87 C86 123.5(14) . . ?

_platon_squeeze_details          ?
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 0.502 0.000 3641 428 ' '
2 0.187 0.232 0.463 22 -1 ' '
3 0.313 0.732 0.037 22 -1 ' '
4 0.687 0.268 0.963 22 -1 ' '
5 0.813 0.768 0.537 22 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cgl0111a
_database_code_depnum_ccdc_archive 'CCDC 2001282'
loop_
_audit_author_name
_audit_author_address
'Chang-Gen Lin'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C16 H36 N +), C18 H26 Al Mo6 O32 3-, 4(C2H3N)'
_chemical_formula_sum            'C74 H146 Al Mo6 N7 O32'
_chemical_formula_weight         2248.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         AlMo6O30C120N30
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.0446(2)
_cell_length_b                   14.31510(10)
_cell_length_c                   28.3267(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.3250(10)
_cell_angle_gamma                90
_cell_volume                     9647.34(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39841
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2590
_cell_measurement_theta_min      2.3500
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.34a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            69943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.937
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  25.00   0.50   10.00    --    0.74 -80.00  20.00  150
  2  ω    -23.00  51.00   0.50   10.00    --    0.74  80.00 143.00  148
  3  ω    -26.00  37.00   0.50   10.00    --   -1.99  80.00 143.00  126
  4  ω    -39.00 -14.00   0.50   10.00    --   -1.99 -80.00  20.00   50
  5  ω    -16.00  33.00   0.50   10.00    --    0.74 -99.00 -30.00   98
  6  ω    -17.00  30.00   0.50   10.00    --   -1.99 -99.00 150.00   94
  7  ω    -18.00  30.00   0.50   10.00    --   -1.99 -99.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286298000
_diffrn_orient_matrix_UB_12      0.0064019000
_diffrn_orient_matrix_UB_13      -0.0026788000
_diffrn_orient_matrix_UB_21      0.0006179000
_diffrn_orient_matrix_UB_22      0.0421626000
_diffrn_orient_matrix_UB_23      0.0132267000
_diffrn_orient_matrix_UB_31      0.0082963000
_diffrn_orient_matrix_UB_32      -0.0252431000
_diffrn_orient_matrix_UB_33      0.0214021000
_diffrn_oxdiff_digest_frames     
;
0124e3f28ba9aa735601bcc9d85ed0142f00025b90c
;
_diffrn_oxdiff_digest_hkl        
;
01da4ffe008ce684d387825388827f8acf93db
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11447
_reflns_number_total             13155
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+25.7804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, {H8'A,H8'B} of C8', All O(H) groups
 At 1.2 times of:
  {H17A,H17B} of C17, {H16A,H16B} of C16, {H15A,H15B} of C15, {H13A,H13B} of
  C13, {H12A,H12B} of C12, {H11A,H11B} of C11, {H8A,H8B} of C8, {H7A,H7B} of C7,
   {H5A,H5B} of C5, {H4A,H4B} of C4, {H3A,H3B} of C3, {H2A,H2B} of C2, {H19A,
  H19B} of C19, {H20A,H20B} of C20, {H21A,H21B} of C21, {H23A,H23B} of C23,
  {H24A,H24B} of C24, {H25A,H25B} of C25, {H27A,H27B} of C27, {H28A,H28B} of
  C28, {H29A,H29B} of C29, {H31A,H31B} of C31, {H32A,H32B} of C32, {H33A,H33B}
  of C33
2. Restrained distances
 C7-C8 = C8-C9
 1.5 with sigma of 0.02
 C7-C8' = C8'-C9'
 1.5 with sigma of 0.02
 C9-O15 \\sim C9-O16 \\sim C9'-O15' \\sim C9'-O16'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O15')=Sof(O16')=Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(C9')=1-FVAR(1)
 Sof(O15)=Sof(O16)=Sof(H16)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=FVAR(1)
 Fixed Sof: N3(0.85) N4(0.5) N4'(0.2) C22'(0.4) C22(0.6) H22A(0.6) H22B(0.6)
 H22C(0.6) C35(0.7) C35'(0.15) C36(0.7) H36A(0.7) H36B(0.7) H36C(0.7)
 C36'(0.15) C37'(0.2) C38'(0.2) H38D(0.2) H38E(0.2) H38F(0.2) C37(0.5) C38(0.5)
 H38A(0.7) H38B(0.7) H38C(0.7)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38'(H38D,H38E,H38F), C38(H38A,H38B,H38C)
5.c Idealised tetrahedral OH refined as rotating group:
 O16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.88715(2) 0.79634(2) 0.26438(2) 0.01853(5) Uani 1 1 d . . . . .
Mo2 Mo 0.83565(2) 0.65386(2) 0.34008(2) 0.02037(5) Uani 1 1 d . . . . .
Mo3 Mo 0.69882(2) 0.60692(2) 0.32531(2) 0.02008(5) Uani 1 1 d . . . . .
Al1 Al 0.750000 0.750000 0.250000 0.01364(14) Uani 1 2 d S T P . .
O1 O 0.93368(7) 0.77157(12) 0.22576(6) 0.0295(3) Uani 1 1 d . . . . .
O2 O 0.92548(7) 0.84847(12) 0.31246(6) 0.0284(3) Uani 1 1 d . . . . .
O3 O 0.80760(6) 0.74570(10) 0.21143(5) 0.0168(3) Uani 1 1 d . . . . .
O4 O 0.87866(6) 0.67267(11) 0.28862(5) 0.0219(3) Uani 1 1 d . . . . .
O5 O 0.87454(7) 0.71294(13) 0.38587(6) 0.0312(4) Uani 1 1 d . . . . .
O6 O 0.76319(6) 0.66618(11) 0.36069(5) 0.0219(3) Uani 1 1 d . . . . .
O7 O 0.84991(7) 0.53834(12) 0.35020(7) 0.0334(4) Uani 1 1 d . . . . .
O8 O 0.76571(6) 0.62768(10) 0.27367(5) 0.0174(3) Uani 1 1 d . . . . .
O9 O 0.69548(6) 0.70631(10) 0.20023(5) 0.0170(3) Uani 1 1 d . . . . .
O10 O 0.65020(6) 0.59529(10) 0.26569(5) 0.0206(3) Uani 1 1 d . . . . .
O11 O 0.71493(7) 0.49115(12) 0.33470(7) 0.0331(4) Uani 1 1 d . . . . .
O12 O 0.65201(7) 0.63378(14) 0.36315(6) 0.0317(4) Uani 1 1 d . . . . .
O13 O 0.73861(8) 0.43648(12) 0.15723(6) 0.0319(4) Uani 1 1 d . . . . .
O14 O 0.79425(10) 0.34012(15) 0.12357(9) 0.0524(6) Uani 1 1 d . . . . .
O15 O 0.7163(3) 0.2105(4) 0.0433(2) 0.0655(17) Uiso 0.547(6) 1 d D . . A 1
O15' O 0.6910(4) 0.2577(7) 0.0383(3) 0.102(3) Uiso 0.453(6) 1 d D . . A 2
O16' O 0.7639(3) 0.1574(5) 0.0436(2) 0.071(2) Uiso 0.453(6) 1 d D . . A 2
O16 O 0.76608(19) 0.0976(3) 0.08149(16) 0.0540(13) Uiso 0.547(6) 1 d D . . A 1
H16 H 0.798892 0.116310 0.080062 0.081 Uiso 0.547(6) 1 calc GR . . A 1
N1 N 0.53292(10) 0.42709(18) 0.31710(9) 0.0411(5) Uani 1 1 d . . . . .
N2 N 0.750000 0.6736(2) 0.500000 0.0410(8) Uani 1 2 d S T P . .
N3 N 0.7068(2) -0.0157(4) 0.5457(2) 0.0969(15) Uiso 0.85 1 d . . . B 1
N4 N 0.5797(4) 0.4126(7) 0.1568(3) 0.090(2) Uiso 0.5 1 d . . . C 1
N4' N 0.5309(9) 0.4559(16) 0.0261(8) 0.089(6) Uiso 0.2 1 d . . . D 2
C1 C 0.76775(9) 0.58927(14) 0.18902(7) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.70807(9) 0.62573(15) 0.17295(7) 0.0211(4) Uani 1 1 d . . . . .
H2A H 0.704013 0.642671 0.138741 0.025 Uiso 1 1 calc R . . . .
H2B H 0.680706 0.575532 0.176622 0.025 Uiso 1 1 calc R . . . .
C3 C 0.77492(9) 0.55450(14) 0.24071(7) 0.0214(4) Uani 1 1 d . . . . .
H3A H 0.748006 0.503069 0.243326 0.026 Uiso 1 1 calc R . . . .
H3B H 0.813375 0.529285 0.249438 0.026 Uiso 1 1 calc R . . . .
C4 C 0.81139(9) 0.66485(15) 0.18211(8) 0.0222(4) Uani 1 1 d . . . . .
H4A H 0.849539 0.637806 0.189644 0.027 Uiso 1 1 calc R . . . .
H4B H 0.806029 0.684239 0.148208 0.027 Uiso 1 1 calc R . . . .
C5 C 0.78017(10) 0.50910(16) 0.15651(8) 0.0261(4) Uani 1 1 d . . . . .
H5A H 0.779421 0.532390 0.123512 0.031 Uiso 1 1 calc R . . . .
H5B H 0.818098 0.483608 0.167552 0.031 Uiso 1 1 calc R . . . .
C6 C 0.75079(12) 0.35525(17) 0.13727(9) 0.0329(5) Uani 1 1 d . . . . .
C7 C 0.70220(17) 0.2881(2) 0.13437(13) 0.0552(9) Uani 1 1 d D . . A 1
H7A H 0.685905 0.294191 0.164385 0.066 Uiso 1 1 calc R . . A 1
H7B H 0.673202 0.309802 0.108261 0.066 Uiso 1 1 calc R . . A 1
C8 C 0.7110(2) 0.1905(3) 0.12687(19) 0.0316(10) Uiso 0.547(6) 1 d D . . A 1
H8A H 0.675085 0.156925 0.127321 0.038 Uiso 0.547(6) 1 calc R . . A 1
H8B H 0.738319 0.166312 0.153602 0.038 Uiso 0.547(6) 1 calc R . . A 1
C9 C 0.7322(2) 0.1697(4) 0.0810(2) 0.0413(13) Uiso 0.547(6) 1 d D . . A 1
C8' C 0.7264(3) 0.1912(4) 0.1139(2) 0.0317(13) Uiso 0.453(6) 1 d D . . A 2
H8'A H 0.759(3) 0.181(6) 0.124(3) 0.048 Uiso 0.453(6) 1 d R . . A 2
H8'B H 0.694(3) 0.133(6) 0.120(3) 0.048 Uiso 0.453(6) 1 d R . . A 2
C9' C 0.7278(4) 0.2091(7) 0.0583(4) 0.060(3) Uiso 0.453(6) 1 d D . . A 2
C11 C 0.54057(12) 0.5222(2) 0.34072(11) 0.0441(7) Uani 1 1 d . . . . .
H11A H 0.555639 0.565549 0.318475 0.053 Uiso 1 1 calc R . . . .
H11B H 0.569209 0.516497 0.369436 0.053 Uiso 1 1 calc R . . . .
C12 C 0.48812(15) 0.5654(3) 0.35545(15) 0.0613(9) Uani 1 1 d . . . . .
H12A H 0.459766 0.575254 0.326874 0.074 Uiso 1 1 calc R . . . .
H12B H 0.471917 0.522359 0.377184 0.074 Uiso 1 1 calc R . . . .
C13 C 0.50185(17) 0.6576(3) 0.38025(15) 0.0630(10) Uani 1 1 d . . . . .
H13A H 0.530021 0.647357 0.408900 0.076 Uiso 1 1 calc R . . . .
H13B H 0.518634 0.700044 0.358575 0.076 Uiso 1 1 calc R . . . .
C14 C 0.4506(2) 0.7031(4) 0.3949(2) 0.1005(18) Uani 1 1 d . . . . .
H14A H 0.428191 0.731545 0.366892 0.151 Uiso 1 1 calc GR . . . .
H14B H 0.462204 0.751495 0.418759 0.151 Uiso 1 1 calc GR . . . .
H14C H 0.428004 0.655977 0.408502 0.151 Uiso 1 1 calc GR . . . .
C15 C 0.58926(12) 0.4008(2) 0.30254(12) 0.0441(7) Uani 1 1 d . . . . .
H15A H 0.599745 0.449673 0.280698 0.053 Uiso 1 1 calc R . . . .
H15B H 0.617876 0.401683 0.331423 0.053 Uiso 1 1 calc R . . . .
C16 C 0.59207(17) 0.3071(2) 0.27845(15) 0.0590(9) Uani 1 1 d . . . . .
H16A H 0.582615 0.257017 0.300048 0.071 Uiso 1 1 calc R . . . .
H16B H 0.564182 0.305170 0.249101 0.071 Uiso 1 1 calc R . . . .
C17 C 0.65019(16) 0.2904(3) 0.26584(14) 0.0586(9) Uani 1 1 d . . . . .
H17A H 0.678211 0.300061 0.294655 0.070 Uiso 1 1 calc R . . . .
H17B H 0.657726 0.336815 0.241663 0.070 Uiso 1 1 calc R . . . .
C18 C 0.6576(2) 0.1926(3) 0.24646(16) 0.0755(12) Uani 1 1 d . . . . .
H18A H 0.650656 0.146241 0.270378 0.113 Uiso 1 1 calc GR . . . .
H18B H 0.695992 0.185536 0.239240 0.113 Uiso 1 1 calc GR . . . .
H18C H 0.630816 0.183262 0.217303 0.113 Uiso 1 1 calc GR . . . .
C19 C 0.51380(14) 0.3541(3) 0.35034(12) 0.0514(8) Uani 1 1 d . . . . .
H19A H 0.476881 0.373572 0.358577 0.062 Uiso 1 1 calc R . . . .
H19B H 0.508098 0.294313 0.332721 0.062 Uiso 1 1 calc R . . . .
C20 C 0.5528(2) 0.3367(4) 0.39591(17) 0.0956(18) Uani 1 1 d . U . . .
H20A H 0.559214 0.395592 0.414235 0.115 Uiso 1 1 calc R . . E .
H20B H 0.589522 0.313981 0.388625 0.115 Uiso 1 1 calc R . . E .
C21 C 0.5265(2) 0.2634(4) 0.42556(16) 0.0852(15) Uani 1 1 d . . . F 1
H21A H 0.485185 0.272004 0.420092 0.102 Uiso 1 1 calc R . . F 1
H21B H 0.534441 0.200709 0.413393 0.102 Uiso 1 1 calc R . . F 1
C22' C 0.5760(6) 0.2072(9) 0.4612(5) 0.080(3) Uiso 0.4 1 d . . . G 2
C22 C 0.5453(5) 0.2649(9) 0.4769(4) 0.118(4) Uiso 0.6 1 d . . . F 1
H22A H 0.586200 0.272338 0.482922 0.177 Uiso 0.6 1 calc GR . . F 1
H22B H 0.534771 0.206186 0.491036 0.177 Uiso 0.6 1 calc GR . . F 1
H22C H 0.527454 0.317295 0.491231 0.177 Uiso 0.6 1 calc GR . . F 1
C23 C 0.48745(12) 0.4310(2) 0.27402(11) 0.0433(7) Uani 1 1 d . . . . .
H23A H 0.451074 0.443048 0.285403 0.052 Uiso 1 1 calc R . . . .
H23B H 0.484888 0.368780 0.258635 0.052 Uiso 1 1 calc R . . . .
C24 C 0.49509(12) 0.5036(2) 0.23638(11) 0.0445(7) Uani 1 1 d . . . . .
H24A H 0.531396 0.493654 0.224503 0.053 Uiso 1 1 calc R . . . .
H24B H 0.495129 0.567065 0.250215 0.053 Uiso 1 1 calc R . . . .
C25 C 0.44660(15) 0.4936(3) 0.19549(13) 0.0568(9) Uani 1 1 d . . . . .
H25A H 0.447923 0.429789 0.182206 0.068 Uiso 1 1 calc R . . . .
H25B H 0.410910 0.499228 0.208846 0.068 Uiso 1 1 calc R . . . .
C26 C 0.44519(17) 0.5610(3) 0.15579(14) 0.0644(10) Uani 1 1 d . . . . .
H26A H 0.445505 0.624820 0.168385 0.097 Uiso 1 1 calc GR . . . .
H26B H 0.410950 0.551338 0.132986 0.097 Uiso 1 1 calc GR . . . .
H26C H 0.478189 0.551633 0.139688 0.097 Uiso 1 1 calc GR . . . .
C27 C 0.71185(14) 0.6130(2) 0.52591(10) 0.0425(7) Uani 1 1 d . . . . .
H27A H 0.735580 0.577017 0.551056 0.051 Uiso 1 1 calc R . . . .
H27B H 0.687389 0.654408 0.541896 0.051 Uiso 1 1 calc R . . . .
C28 C 0.67504(15) 0.5452(2) 0.49449(11) 0.0517(8) Uani 1 1 d . . . . .
H28A H 0.698843 0.496539 0.482723 0.062 Uiso 1 1 calc R . . . .
H28B H 0.655184 0.578976 0.466500 0.062 Uiso 1 1 calc R . . . .
C29 C 0.63164(18) 0.4987(3) 0.52192(14) 0.0643(10) Uani 1 1 d . . . . .
H29A H 0.620749 0.437751 0.506782 0.077 Uiso 1 1 calc R . . . .
H29B H 0.649736 0.486056 0.554968 0.077 Uiso 1 1 calc R . . . .
C30 C 0.5806(2) 0.5536(4) 0.52383(16) 0.0772(12) Uani 1 1 d . . . . .
H30A H 0.590250 0.610654 0.542357 0.116 Uiso 1 1 calc GR . . . .
H30B H 0.553854 0.516667 0.539052 0.116 Uiso 1 1 calc GR . . . .
H30C H 0.563657 0.570288 0.491373 0.116 Uiso 1 1 calc GR . . . .
C31 C 0.71555(16) 0.7343(2) 0.46254(10) 0.0485(8) Uani 1 1 d . . . . .
H31A H 0.702498 0.694960 0.434362 0.058 Uiso 1 1 calc R . . . .
H31B H 0.740511 0.782978 0.452314 0.058 Uiso 1 1 calc R . . . .
C32 C 0.6646(2) 0.7822(3) 0.47807(13) 0.0660(11) Uani 1 1 d . . . . .
H32A H 0.638899 0.734376 0.488016 0.079 Uiso 1 1 calc R . . . .
H32B H 0.677008 0.822844 0.505886 0.079 Uiso 1 1 calc R . . . .
C33 C 0.6334(2) 0.8403(3) 0.43825(16) 0.0785(14) Uani 1 1 d . . . . .
H33A H 0.625295 0.801107 0.409279 0.094 Uiso 1 1 calc R . . . .
H33B H 0.657937 0.892311 0.430943 0.094 Uiso 1 1 calc R . . . .
C34 C 0.5788(2) 0.8802(5) 0.4501(2) 0.105(2) Uani 1 1 d . . . . .
H34A H 0.556834 0.830446 0.462402 0.158 Uiso 1 1 calc GR . . . .
H34B H 0.557232 0.906989 0.421276 0.158 Uiso 1 1 calc GR . . . .
H34C H 0.586921 0.929083 0.474375 0.158 Uiso 1 1 calc GR . . . .
C35 C 0.6884(3) 0.0380(6) 0.5152(3) 0.086(2) Uiso 0.7 1 d . . . B 1
C35' C 0.7308(9) 0.0296(16) 0.5242(7) 0.044(4) Uiso 0.15 1 d . . . H 2
C36 C 0.6643(4) 0.0959(7) 0.4750(4) 0.117(3) Uiso 0.7 1 d . . . B 1
H36A H 0.694598 0.126906 0.461216 0.175 Uiso 0.7 1 calc GR . . B 1
H36B H 0.639675 0.143179 0.486028 0.175 Uiso 0.7 1 calc GR . . B 1
H36C H 0.642513 0.056636 0.450693 0.175 Uiso 0.7 1 calc GR . . B 1
C36' C 0.750000 0.0981(17) 0.500000 0.079(6) Uiso 0.3 2 d S T P H 2
C37' C 0.5578(7) 0.4923(13) 0.0572(6) 0.050(4) Uiso 0.2 1 d . . . D 2
C38' C 0.5785(6) 0.5706(11) 0.0822(5) 0.033(3) Uiso 0.2 1 d . . . D 2
H38D H 0.560686 0.626550 0.066898 0.050 Uiso 0.2 1 calc GR . . D 2
H38E H 0.619285 0.574190 0.082426 0.050 Uiso 0.2 1 calc GR . . D 2
H38F H 0.570439 0.566601 0.115074 0.050 Uiso 0.2 1 calc GR . . D 2
C37 C 0.5809(4) 0.4675(6) 0.1271(3) 0.0650(19) Uiso 0.5 1 d . . . C 1
C38 C 0.5838(3) 0.5345(5) 0.0919(2) 0.0478(15) Uiso 0.5 1 d . . . C 1
H38A H 0.582576 0.597020 0.105808 0.072 Uiso 0.7 1 calc GR . . C 1
H38B H 0.551818 0.526735 0.066492 0.072 Uiso 0.7 1 calc GR . . C 1
H38C H 0.618925 0.526855 0.078614 0.072 Uiso 0.7 1 calc GR . . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.7115(16) . ?
Mo1 O2 1.7024(16) . ?
Mo1 O3 2.3668(14) . ?
Mo1 O4 1.9204(15) . ?
Mo1 O9 2.3517(14) 7_665 ?
Mo1 O10 1.9279(15) 7_665 ?
Mo2 O4 1.9243(15) . ?
Mo2 O5 1.7090(17) . ?
Mo2 O6 1.9241(15) . ?
Mo2 O7 1.7046(18) . ?
Mo2 O8 2.3645(14) . ?
Mo2 O9 2.3716(14) 7_665 ?
Mo3 O3 2.3476(14) 7_665 ?
Mo3 O6 1.9159(15) . ?
Mo3 O8 2.3443(14) . ?
Mo3 O10 1.9170(15) . ?
Mo3 O11 1.7140(17) . ?
Mo3 O12 1.7066(17) . ?
Al1 O3 1.8851(13) 7_665 ?
Al1 O3 1.8852(13) . ?
Al1 O8 1.8935(14) 7_665 ?
Al1 O8 1.8935(14) . ?
Al1 O9 1.8872(14) . ?
Al1 O9 1.8872(14) 7_665 ?
O3 C4 1.435(2) . ?
O8 C3 1.442(2) . ?
O9 C2 1.445(2) . ?
O13 C5 1.444(3) . ?
O13 C6 1.344(3) . ?
O14 C6 1.186(3) . ?
O15 C9 1.229(8) . ?
O15' C9' 1.202(11) . ?
O16' C9' 1.256(9) . ?
O16 H16 0.8400 . ?
O16 C9 1.313(6) . ?
N1 C11 1.516(4) . ?
N1 C15 1.519(4) . ?
N1 C19 1.522(4) . ?
N1 C23 1.517(4) . ?
N2 C27 1.526(3) 2_656 ?
N2 C27 1.526(3) . ?
N2 C31 1.521(4) 2_656 ?
N2 C31 1.521(4) . ?
N3 C35 1.193(9) . ?
N4 C37 1.154(11) . ?
N4' C37' 1.14(3) . ?
C1 C2 1.533(3) . ?
C1 C3 1.532(3) . ?
C1 C4 1.539(3) . ?
C1 C5 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.506(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.434(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.492(7) . ?
C8' H8'A 0.81(8) . ?
C8' H8'B 1.17(8) . ?
C8' C9' 1.602(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.517(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.509(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.504(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.503(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.537(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.459(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.479(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.540(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.465(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.515(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.459(12) . ?
C35' C35' 1.76(4) 2_656 ?
C35' C36' 1.32(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37' C38' 1.38(2) . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C37 C38 1.393(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O3 94.28(7) . . ?
O1 Mo1 O4 98.68(7) . . ?
O1 Mo1 O9 160.06(7) . 7_665 ?
O1 Mo1 O10 100.96(7) . 7_665 ?
O2 Mo1 O1 105.90(8) . . ?
O2 Mo1 O3 159.30(7) . . ?
O2 Mo1 O4 101.02(7) . . ?
O2 Mo1 O9 93.38(7) . 7_665 ?
O2 Mo1 O10 99.45(7) . 7_665 ?
O4 Mo1 O3 80.00(6) . . ?
O4 Mo1 O9 72.10(6) . 7_665 ?
O4 Mo1 O10 146.40(6) . 7_665 ?
O9 Mo1 O3 67.05(5) 7_665 . ?
O10 Mo1 O3 71.62(5) 7_665 . ?
O10 Mo1 O9 80.39(6) 7_665 7_665 ?
O4 Mo2 O8 79.50(6) . . ?
O4 Mo2 O9 71.57(6) . 7_665 ?
O5 Mo2 O4 102.16(8) . . ?
O5 Mo2 O6 98.30(8) . . ?
O5 Mo2 O8 158.46(7) . . ?
O5 Mo2 O9 92.73(7) . 7_665 ?
O6 Mo2 O4 145.74(6) . . ?
O6 Mo2 O8 71.64(5) . . ?
O6 Mo2 O9 80.34(6) . 7_665 ?
O7 Mo2 O4 98.40(8) . . ?
O7 Mo2 O5 106.14(9) . . ?
O7 Mo2 O6 101.94(8) . . ?
O7 Mo2 O8 94.73(7) . . ?
O7 Mo2 O9 160.31(7) . 7_665 ?
O8 Mo2 O9 67.18(5) . 7_665 ?
O6 Mo3 O3 80.23(6) . 7_665 ?
O6 Mo3 O8 72.24(6) . . ?
O6 Mo3 O10 147.43(6) . . ?
O8 Mo3 O3 67.45(5) . 7_665 ?
O10 Mo3 O3 72.24(5) . 7_665 ?
O10 Mo3 O8 81.22(6) . . ?
O11 Mo3 O3 159.50(7) . 7_665 ?
O11 Mo3 O6 101.51(7) . . ?
O11 Mo3 O8 93.40(7) . . ?
O11 Mo3 O10 98.52(7) . . ?
O12 Mo3 O3 93.95(7) . 7_665 ?
O12 Mo3 O6 97.35(7) . . ?
O12 Mo3 O8 159.67(7) . . ?
O12 Mo3 O10 101.51(7) . . ?
O12 Mo3 O11 105.97(9) . . ?
O3 Al1 O3 180.00(6) 7_665 . ?
O3 Al1 O8 87.17(6) 7_665 . ?
O3 Al1 O8 87.17(6) . 7_665 ?
O3 Al1 O8 92.83(6) . . ?
O3 Al1 O8 92.83(6) 7_665 7_665 ?
O3 Al1 O9 87.40(6) 7_665 . ?
O3 Al1 O9 92.60(6) . . ?
O3 Al1 O9 92.61(6) 7_665 7_665 ?
O3 Al1 O9 87.39(6) . 7_665 ?
O8 Al1 O8 180.00(3) . 7_665 ?
O9 Al1 O8 92.26(6) 7_665 7_665 ?
O9 Al1 O8 87.74(6) . 7_665 ?
O9 Al1 O8 87.74(6) 7_665 . ?
O9 Al1 O8 92.26(6) . . ?
O9 Al1 O9 180.0 7_665 . ?
Mo3 O3 Mo1 90.06(5) 7_665 . ?
Al1 O3 Mo1 102.53(6) . . ?
Al1 O3 Mo3 102.76(6) . 7_665 ?
C4 O3 Mo1 120.04(12) . . ?
C4 O3 Mo3 118.28(12) . 7_665 ?
C4 O3 Al1 118.37(12) . . ?
Mo1 O4 Mo2 119.77(8) . . ?
Mo3 O6 Mo2 119.95(8) . . ?
Mo3 O8 Mo2 89.82(5) . . ?
Al1 O8 Mo2 102.57(6) . . ?
Al1 O8 Mo3 102.61(6) . . ?
C3 O8 Mo2 118.18(11) . . ?
C3 O8 Mo3 119.71(12) . . ?
C3 O8 Al1 118.96(12) . . ?
Mo1 O9 Mo2 89.52(5) 7_665 7_665 ?
Al1 O9 Mo1 103.01(6) . 7_665 ?
Al1 O9 Mo2 102.51(6) . 7_665 ?
C2 O9 Mo1 118.07(11) . 7_665 ?
C2 O9 Mo2 119.49(12) . 7_665 ?
C2 O9 Al1 119.18(12) . . ?
Mo3 O10 Mo1 120.32(8) . 7_665 ?
C6 O13 C5 115.07(19) . . ?
C9 O16 H16 109.5 . . ?
C11 N1 C15 106.6(2) . . ?
C11 N1 C19 111.8(2) . . ?
C11 N1 C23 110.4(2) . . ?
C15 N1 C19 111.1(3) . . ?
C23 N1 C15 111.0(2) . . ?
C23 N1 C19 106.0(2) . . ?
C27 N2 C27 110.7(3) 2_656 . ?
C31 N2 C27 110.86(18) 2_656 2_656 ?
C31 N2 C27 107.10(16) . 2_656 ?
C31 N2 C27 110.85(18) . . ?
C31 N2 C27 107.10(16) 2_656 . ?
C31 N2 C31 110.3(3) 2_656 . ?
C2 C1 C4 110.42(18) . . ?
C3 C1 C2 111.42(17) . . ?
C3 C1 C4 111.44(17) . . ?
C5 C1 C2 109.45(17) . . ?
C5 C1 C3 109.11(18) . . ?
C5 C1 C4 104.77(16) . . ?
O9 C2 C1 111.88(16) . . ?
O9 C2 H2A 109.2 . . ?
O9 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O8 C3 C1 112.10(16) . . ?
O8 C3 H3A 109.2 . . ?
O8 C3 H3B 109.2 . . ?
C1 C3 H3A 109.2 . . ?
C1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O3 C4 C1 113.06(16) . . ?
O3 C4 H4A 109.0 . . ?
O3 C4 H4B 109.0 . . ?
C1 C4 H4A 109.0 . . ?
C1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
O13 C5 C1 109.64(17) . . ?
O13 C5 H5A 109.7 . . ?
O13 C5 H5B 109.7 . . ?
C1 C5 H5A 109.7 . . ?
C1 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O13 C6 C7 111.1(2) . . ?
O14 C6 O13 123.5(2) . . ?
O14 C6 C7 125.4(2) . . ?
C6 C7 H7A 107.3 . . ?
C6 C7 H7B 107.3 . . ?
H7A C7 H7B 106.9 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7A 107.3 . . ?
C8 C7 H7B 107.3 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 C9 113.6(4) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
O15 C9 O16 119.8(6) . . ?
O15 C9 C8 124.0(5) . . ?
O16 C9 C8 116.0(5) . . ?
H8'A C8' H8'B 117(7) . . ?
C9' C8' H8'A 102(6) . . ?
C9' C8' H8'B 111(4) . . ?
O15' C9' O16' 132.9(11) . . ?
O15' C9' C8' 115.9(8) . . ?
O16' C9' C8' 110.3(8) . . ?
N1 C11 H11A 108.3 . . ?
N1 C11 H11B 108.3 . . ?
N1 C11 C12 115.8(2) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.5(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.0(4) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.2 . . ?
N1 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 N1 116.2(2) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.5(3) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 113.0(4) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 108.3 . . ?
N1 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 N1 116.0(3) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C19 C20 C21 109.1(4) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 116.2(6) . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.2 . . ?
N1 C23 H23B 108.2 . . ?
N1 C23 C24 116.4(2) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
C23 C24 C25 108.2(2) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
C24 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 C24 116.5(3) . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 108.5 . . ?
N2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 N2 115.0(2) . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.2(3) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.7(4) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 108.3 . . ?
N2 C31 H31B 108.3 . . ?
N2 C31 C32 115.8(2) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.4(3) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.2(4) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 174.5(9) . . ?
C36' C35' C35' 48.1(12) . 2_656 ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35' C36' C35' 84(2) 2_656 . ?
N4' C37' C38' 153(2) . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
N4 C37 C38 178.5(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O3 C4 C1 123.68(15) . . . . ?
Mo1 O9 C2 C1 -128.07(14) 7_665 . . . ?
Mo2 O8 C3 C1 -127.72(14) . . . . ?
Mo2 O9 C2 C1 125.03(15) 7_665 . . . ?
Mo3 O3 C4 C1 -128.12(15) 7_665 . . . ?
Mo3 O8 C3 C1 124.73(15) . . . . ?
Al1 O3 C4 C1 -3.0(2) . . . . ?
Al1 O8 C3 C1 -2.4(2) . . . . ?
Al1 O9 C2 C1 -1.9(2) . . . . ?
O3 Al1 O8 Mo2 -92.48(6) 7_665 . . . ?
O3 Al1 O8 Mo2 87.52(6) . . . . ?
O3 Al1 O8 Mo3 0.20(6) 7_665 . . . ?
O3 Al1 O8 Mo3 -179.80(6) . . . . ?
O3 Al1 O8 C3 134.96(14) 7_665 . . . ?
O3 Al1 O8 C3 -45.04(14) . . . . ?
O3 Al1 O9 Mo1 0.75(6) 7_665 . . 7_665 ?
O3 Al1 O9 Mo1 -179.25(6) . . . 7_665 ?
O3 Al1 O9 Mo2 -86.82(6) . . . 7_665 ?
O3 Al1 O9 Mo2 93.18(6) 7_665 . . 7_665 ?
O3 Al1 O9 C2 47.74(14) . . . . ?
O3 Al1 O9 C2 -132.27(14) 7_665 . . . ?
O8 Al1 O3 Mo1 93.14(6) 7_665 . . . ?
O8 Al1 O3 Mo1 -86.86(6) . . . . ?
O8 Al1 O3 Mo3 -179.80(6) . . . 7_665 ?
O8 Al1 O3 Mo3 0.20(6) 7_665 . . 7_665 ?
O8 Al1 O3 C4 47.79(14) . . . . ?
O8 Al1 O3 C4 -132.21(14) 7_665 . . . ?
O8 Al1 O9 Mo1 87.81(6) . . . 7_665 ?
O8 Al1 O9 Mo1 -92.19(6) 7_665 . . 7_665 ?
O8 Al1 O9 Mo2 -179.76(6) . . . 7_665 ?
O8 Al1 O9 Mo2 0.24(6) 7_665 . . 7_665 ?
O8 Al1 O9 C2 134.79(14) 7_665 . . . ?
O8 Al1 O9 C2 -45.20(14) . . . . ?
O9 Al1 O3 Mo1 0.75(6) 7_665 . . . ?
O9 Al1 O3 Mo1 -179.26(6) . . . . ?
O9 Al1 O3 Mo3 87.80(6) . . . 7_665 ?
O9 Al1 O3 Mo3 -92.20(6) 7_665 . . 7_665 ?
O9 Al1 O3 C4 -44.61(14) . . . . ?
O9 Al1 O3 C4 135.40(14) 7_665 . . . ?
O9 Al1 O8 Mo2 0.25(6) 7_665 . . . ?
O9 Al1 O8 Mo2 -179.76(6) . . . . ?
O9 Al1 O8 Mo3 -87.08(6) . . . . ?
O9 Al1 O8 Mo3 92.92(6) 7_665 . . . ?
O9 Al1 O8 C3 -132.31(14) 7_665 . . . ?
O9 Al1 O8 C3 47.68(14) . . . . ?
O13 C6 C7 C8 -162.7(3) . . . . ?
O14 C6 C7 C8 17.9(6) . . . . ?
N1 C11 C12 C13 177.7(3) . . . . ?
N1 C15 C16 C17 179.8(3) . . . . ?
N1 C19 C20 C21 178.6(4) . . . . ?
N1 C23 C24 C25 177.8(3) . . . . ?
N2 C27 C28 C29 -171.0(3) . . . . ?
N2 C31 C32 C33 -179.8(4) . . . . ?
C2 C1 C3 O8 -61.0(2) . . . . ?
C2 C1 C4 O3 64.3(2) . . . . ?
C2 C1 C5 O13 -57.1(2) . . . . ?
C3 C1 C2 O9 63.6(2) . . . . ?
C3 C1 C4 O3 -60.1(2) . . . . ?
C3 C1 C5 O13 65.1(2) . . . . ?
C4 C1 C2 O9 -60.8(2) . . . . ?
C4 C1 C3 O8 62.8(2) . . . . ?
C4 C1 C5 O13 -175.50(18) . . . . ?
C5 O13 C6 O14 6.2(4) . . . . ?
C5 O13 C6 C7 -173.1(2) . . . . ?
C5 C1 C2 O9 -175.68(17) . . . . ?
C5 C1 C3 O8 177.99(16) . . . . ?
C5 C1 C4 O3 -177.99(18) . . . . ?
C6 O13 C5 C1 -168.1(2) . . . . ?
C6 C7 C8 C9 -60.9(5) . . . . ?
C7 C8 C9 O15 -38.8(8) . . . . ?
C7 C8 C9 O16 147.4(5) . . . . ?
C11 N1 C15 C16 179.4(3) . . . . ?
C11 N1 C19 C20 -60.2(5) . . . . ?
C11 N1 C23 C24 55.3(4) . . . . ?
C11 C12 C13 C14 179.3(4) . . . . ?
C15 N1 C11 C12 176.2(3) . . . . ?
C15 N1 C19 C20 58.7(5) . . . . ?
C15 N1 C23 C24 -62.7(4) . . . . ?
C15 C16 C17 C18 173.6(3) . . . . ?
C19 N1 C11 C12 -62.2(4) . . . . ?
C19 N1 C15 C16 57.3(4) . . . . ?
C19 N1 C23 C24 176.6(3) . . . . ?
C19 C20 C21 C22 -155.9(7) . . . . ?
C23 N1 C11 C12 55.6(3) . . . . ?
C23 N1 C15 C16 -60.4(3) . . . . ?
C23 N1 C19 C20 179.4(4) . . . . ?
C23 C24 C25 C26 177.7(3) . . . . ?
C27 N2 C27 C28 -57.5(2) 2_656 . . . ?
C27 N2 C31 C32 44.3(4) . . . . ?
C27 N2 C31 C32 165.1(3) 2_656 . . . ?
C27 C28 C29 C30 83.5(4) . . . . ?
C31 N2 C27 C28 61.2(4) . . . . ?
C31 N2 C27 C28 -178.4(3) 2_656 . . . ?
C31 N2 C31 C32 -74.2(3) 2_656 . . . ?
C31 C32 C33 C34 173.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.912
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cgl0113_sq
_database_code_depnum_ccdc_archive 'CCDC 2001280'
loop_
_audit_author_name
_audit_author_address
'Chang-Gen Lin'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H60 Al Mo6 N4 O32, 0.5(C3 H8 N O), C16 H36 N, C16 H27 N'
_chemical_formula_sum            'C87 H175 Al Mo6 N8 O33'
_chemical_formula_weight         2463.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         AlMo6O35C60N10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

# start Validation Reply Form
_vrf_PLAT973_cgl0113_sq          
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       2.60 eA-3  
PROBLEM: Check Calcd Positive Resid. Density on       Mo2       2.27 eA-3
RESPONSE: These alerts are generated because of the highly diordered tetrabutyl-
ammonium countercation inside, which causes the poor quality of single crystal.
;
# end Validation Reply Form

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

_cell_length_a                   33.7469(11)
_cell_length_b                   12.8751(4)
_cell_length_c                   28.9950(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.212(3)
_cell_angle_gamma                90
_cell_volume                     12156.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13550
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.9210
_cell_measurement_theta_min      2.4220
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0791
-5 5 -2 0.0600
5 0 -2 0.0577
-1 0 0 0.0191
1 0 0 0.0246
-3 1 5 0.0968
-3 -5 5 0.0823

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -0.0000 -1.0000 -0.0117 0.0183 0.0132
-4.9998 5.0000 -2.0001 -0.1039 0.1955 -0.2103
5.0001 0.0000 -2.0000 -0.0859 -0.0518 0.0385
-1.0000 -0.0000 -0.0000 0.0125 0.0177 -0.0024
1.0000 0.0000 0.0000 -0.0125 -0.0177 0.0024
-3.0002 1.0000 5.0000 0.0672 -0.0242 -0.1180
-3.0003 -5.0000 5.0000 0.2389 -0.1089 0.1514

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            135863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  62.00   0.50   10.00    --   -0.17  47.00-130.00  144
  2  ω    -62.00  10.00   0.50   10.00    --   -0.17 -47.00  80.00  144
  3  ω    -18.00  32.00   0.50   10.00    --   -0.17 -99.00  30.00  100
  4  ω    -18.00  32.00   0.50   10.00    --   -0.17 -99.00-180.00  100
  5  ω    -64.00 -20.00   0.50   10.00    --   -0.17 -37.00-180.00   88
  6  ω    -64.00  15.00   0.50   10.00    --   -0.17 -37.00 -90.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125038000
_diffrn_orient_matrix_UB_12      -0.0286136000
_diffrn_orient_matrix_UB_13      0.0116696000
_diffrn_orient_matrix_UB_21      -0.0176661000
_diffrn_orient_matrix_UB_22      0.0141265000
_diffrn_orient_matrix_UB_23      -0.0182620000
_diffrn_orient_matrix_UB_31      0.0024267000
_diffrn_orient_matrix_UB_32      -0.0449005000
_diffrn_orient_matrix_UB_33      -0.0131604000
_diffrn_oxdiff_digest_frames     
;
0161ea4d0ccaa97dae6fec9f47af657d8000734e520
;
_diffrn_oxdiff_digest_hkl        
;
014ee52a0abb64c397cb795e52d37515563ea1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16452
_reflns_number_total             23867
_reflns_odcompleteness_completeness 96.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         6.744
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         23867
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0899
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+124.6089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N5-C49
 1.5 with sigma of 0.02
 C33-C34 = C66-C67 = C67-C68 = C66-C67' = C67'-C68' = C71-C72
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O28) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
4. Others
 Sof(C67')=Sof(C68')=1-FVAR(1)
 Sof(C67)=Sof(C68)=FVAR(1)
 Fixed Sof: O33(0.5) H33(0.5) N7(0.5) C73(0.5) H73(0.5) C74(0.5) H74A(0.5)
 H74B(0.5) H74C(0.5) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C11(H11A,H11B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C36(H36A,
 H36B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,
 H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C73(H73)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C),
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C72(H72A,H72B,
 H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C)
5.e Idealised tetrahedral OH refined as rotating group:
 O33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.32022(2) 0.19965(5) 0.59116(2) 0.02576(17) Uani 1 1 d . . . . .
Mo2 Mo 0.36452(2) 0.21744(5) 0.50133(2) 0.02664(17) Uani 1 1 d . . . . .
Mo3 Mo 0.30769(2) 0.28281(6) 0.39286(2) 0.03207(19) Uani 1 1 d . . . . .
Mo4 Mo 0.20672(2) 0.32167(6) 0.37350(2) 0.03394(19) Uani 1 1 d . . . . .
Mo5 Mo 0.16302(2) 0.30292(6) 0.46331(3) 0.03246(18) Uani 1 1 d . . . . .
Mo6 Mo 0.21958(2) 0.23788(6) 0.57212(2) 0.03025(18) Uani 1 1 d . . . . .
Al1 Al 0.26349(6) 0.26116(14) 0.48148(6) 0.0115(4) Uani 1 1 d . . . . .
O1 O 0.26197(16) 0.1593(4) 0.52899(17) 0.0259(11) Uani 1 1 d . . . . .
O2 O 0.27516(17) 0.2824(4) 0.59980(18) 0.0300(12) Uani 1 1 d . . . . .
O3 O 0.31710(19) 0.0926(4) 0.62425(19) 0.0359(13) Uani 1 1 d . . . . .
O4 O 0.35880(17) 0.2716(4) 0.62518(18) 0.0303(12) Uani 1 1 d . . . . .
O5 O 0.34681(16) 0.1331(4) 0.54705(18) 0.0272(11) Uani 1 1 d . . . . .
O6 O 0.31282(16) 0.3102(4) 0.52515(17) 0.0245(11) Uani 1 1 d . . . . .
O7 O 0.29682(16) 0.1775(4) 0.45448(17) 0.0263(11) Uani 1 1 d . . . . .
O8 O 0.40419(17) 0.2856(5) 0.53682(19) 0.0342(13) Uani 1 1 d . . . . .
O9 O 0.38674(17) 0.1229(4) 0.4750(2) 0.0340(13) Uani 1 1 d . . . . .
O10 O 0.34912(17) 0.3173(4) 0.45013(18) 0.0302(12) Uani 1 1 d . . . . .
O11 O 0.33160(19) 0.1866(5) 0.3693(2) 0.0418(15) Uani 1 1 d . . . . .
O12 O 0.3103(2) 0.3923(5) 0.3606(2) 0.0466(16) Uani 1 1 d . . . . .
O13 O 0.26547(15) 0.3629(4) 0.43630(17) 0.0242(11) Uani 1 1 d . . . . .
O14 O 0.25185(18) 0.2400(5) 0.36517(19) 0.0360(13) Uani 1 1 d . . . . .
O15 O 0.2094(2) 0.4285(5) 0.3400(2) 0.0431(15) Uani 1 1 d . . . . .
O16 O 0.21457(16) 0.2132(4) 0.44035(18) 0.0268(11) Uani 1 1 d . . . . .
O17 O 0.18050(17) 0.3885(5) 0.41809(19) 0.0343(13) Uani 1 1 d . . . . .
O18 O 0.16752(19) 0.2493(6) 0.3402(2) 0.0484(17) Uani 1 1 d . . . . .
O19 O 0.12390(19) 0.2352(5) 0.4270(2) 0.0458(16) Uani 1 1 d . . . . .
O20 O 0.14083(19) 0.3976(5) 0.4898(2) 0.0434(15) Uani 1 1 d . . . . .
O21 O 0.17854(18) 0.2032(4) 0.51477(19) 0.0334(13) Uani 1 1 d . . . . .
O22 O 0.23030(16) 0.3446(4) 0.51059(17) 0.0263(11) Uani 1 1 d . . . . .
O23 O 0.21713(19) 0.1304(5) 0.6055(2) 0.0414(15) Uani 1 1 d . . . . .
O24 O 0.19496(19) 0.3342(5) 0.5949(2) 0.0395(14) Uani 1 1 d . . . . .
O25 O 0.2077(2) -0.1154(5) 0.4635(2) 0.0424(15) Uani 1 1 d . . . . .
O26 O 0.2172(3) -0.2673(6) 0.4302(3) 0.064(2) Uani 1 1 d . . . . .
O27 O 0.1097(4) -0.2695(8) 0.3889(5) 0.118(4) Uani 1 1 d . . . . .
O28 O 0.0486(6) -0.5308(16) 0.1933(8) 0.206(8) Uani 1 1 d . U . . .
O29 O 0.32189(17) 0.6363(4) 0.5049(2) 0.0333(13) Uani 1 1 d . . . . .
O30 O 0.3123(2) 0.7871(5) 0.5389(3) 0.0484(17) Uani 1 1 d . . . . .
O31 O 0.4259(2) 0.8018(5) 0.5859(3) 0.0527(18) Uani 1 1 d . . . . .
O32 O 0.4476(3) 1.0299(7) 0.7900(3) 0.082(3) Uani 1 1 d . . . . .
O33 O 0.3087(7) 0.8349(18) 0.3896(8) 0.103(7) Uiso 0.5 1 d . . P . .
H33 H 0.322182 0.853634 0.370474 0.155 Uiso 0.5 1 calc GR . P . .
N1 N 0.1249(3) -0.4397(8) 0.3797(5) 0.079(3) Uani 1 1 d . . . . .
H1 H 0.139003 -0.494233 0.393151 0.095 Uiso 1 1 calc R . . . .
N2 N 0.0684(6) -0.5156(17) 0.2390(8) 0.152(7) Uani 1 1 d . U . . .
N3 N 0.4013(2) 0.9607(6) 0.5949(3) 0.0386(17) Uani 1 1 d . . . . .
H3 H 0.386342 1.013893 0.581330 0.046 Uiso 1 1 calc R . . . .
N4 N 0.4353(3) 1.0152(7) 0.7445(3) 0.055(2) Uani 1 1 d . . . . .
N5 N 0.4725(2) 0.3100(6) 0.4280(3) 0.0438(19) Uani 1 1 d D . . . .
N6 N 0.2583(3) 0.3579(7) 0.7332(3) 0.052(2) Uani 1 1 d . . . . .
N7 N 0.2842(5) 0.7116(12) 0.3322(6) 0.044(4) Uiso 0.5 1 d . . P . .
C1 C 0.2478(3) 0.0396(6) 0.4598(3) 0.0309(18) Uani 1 1 d . . . . .
C2 C 0.2553(3) 0.0517(6) 0.5141(3) 0.0293(17) Uani 1 1 d . . . . .
H2A H 0.231319 0.024264 0.523796 0.035 Uiso 1 1 calc R . . . .
H2B H 0.279622 0.010105 0.530409 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2853(2) 0.0713(6) 0.4432(3) 0.0311(18) Uani 1 1 d . . . . .
H3A H 0.308693 0.025687 0.458564 0.037 Uiso 1 1 calc R . . . .
H3B H 0.279407 0.061296 0.408209 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2099(3) 0.1023(7) 0.4332(3) 0.036(2) Uani 1 1 d . . . . .
H4A H 0.204138 0.087275 0.398604 0.044 Uiso 1 1 calc R . . . .
H4B H 0.185908 0.078869 0.444096 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2413(3) -0.0753(7) 0.4468(3) 0.039(2) Uani 1 1 d . . . . .
H5A H 0.235223 -0.083623 0.411664 0.047 Uiso 1 1 calc R . . . .
H5B H 0.266638 -0.114739 0.461556 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1998(3) -0.2158(8) 0.4537(4) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.1687(5) -0.2568(9) 0.4774(5) 0.077(4) Uani 1 1 d . . . . .
H7A H 0.145923 -0.206436 0.473462 0.093 Uiso 1 1 calc R . . . .
H7B H 0.181530 -0.265679 0.512006 0.093 Uiso 1 1 calc R . . . .
C8 C 0.1520(5) -0.3608(10) 0.4555(5) 0.083(4) Uani 1 1 d . . . . .
H8A H 0.175306 -0.408603 0.456987 0.099 Uiso 1 1 calc R . . . .
H8B H 0.134747 -0.391568 0.474774 0.099 Uiso 1 1 calc R . . . .
C9 C 0.1267(4) -0.3518(12) 0.4038(7) 0.087(4) Uani 1 1 d . . . . .
C10 C 0.0994(5) -0.4456(13) 0.3307(7) 0.098(5) Uani 1 1 d . U . . .
H10 H 0.073787 -0.404712 0.328351 0.117 Uiso 1 1 calc R . . . .
C11 C 0.1194(5) -0.4056(12) 0.2952(6) 0.090(4) Uani 1 1 d . U . . .
H11A H 0.144433 -0.446963 0.296604 0.108 Uiso 1 1 calc R . . . .
H11B H 0.128012 -0.332853 0.303273 0.108 Uiso 1 1 calc R . . . .
C12 C 0.0915(6) -0.4092(16) 0.2442(8) 0.119(6) Uani 1 1 d . U . . .
C13 C 0.1154(8) -0.3922(19) 0.2092(9) 0.161(9) Uani 1 1 d . U . . .
H13A H 0.135296 -0.448548 0.211492 0.242 Uiso 1 1 calc GR . . . .
H13B H 0.129930 -0.325722 0.215800 0.242 Uiso 1 1 calc GR . . . .
H13C H 0.096805 -0.390811 0.176928 0.242 Uiso 1 1 calc GR . . . .
C14 C 0.0577(7) -0.3228(18) 0.2399(9) 0.162(9) Uani 1 1 d . U . . .
H14A H 0.030426 -0.354925 0.230834 0.243 Uiso 1 1 calc GR . . . .
H14B H 0.059994 -0.272211 0.215481 0.243 Uiso 1 1 calc GR . . . .
H14C H 0.061646 -0.287541 0.270726 0.243 Uiso 1 1 calc GR . . . .
C15 C 0.0560(8) -0.577(2) 0.2744(10) 0.145(8) Uani 1 1 d . U . . .
C16 C 0.0566(8) -0.692(2) 0.2597(10) 0.180(10) Uani 1 1 d . U . . .
H16A H 0.037720 -0.701626 0.228007 0.270 Uiso 1 1 calc GR . . . .
H16B H 0.048031 -0.735444 0.282989 0.270 Uiso 1 1 calc GR . . . .
H16C H 0.084484 -0.710934 0.258742 0.270 Uiso 1 1 calc GR . . . .
C17 C 0.0137(9) -0.550(2) 0.2756(11) 0.207(13) Uani 1 1 d . U . . .
H17A H 0.013079 -0.478441 0.286875 0.311 Uiso 1 1 calc GR . . . .
H17B H 0.004627 -0.597359 0.297249 0.311 Uiso 1 1 calc GR . . . .
H17C H -0.004739 -0.556335 0.243361 0.311 Uiso 1 1 calc GR . . . .
C18 C 0.0877(6) -0.5608(15) 0.3211(7) 0.122(6) Uani 1 1 d . U . . .
H18A H 0.112660 -0.601143 0.320964 0.146 Uiso 1 1 calc R . . . .
H18B H 0.076916 -0.587705 0.347444 0.146 Uiso 1 1 calc R . . . .
C19 C 0.3184(3) 0.4203(6) 0.5317(3) 0.0301(17) Uani 1 1 d . . . . .
H19A H 0.342069 0.442353 0.519805 0.036 Uiso 1 1 calc R . . . .
H19B H 0.324918 0.436486 0.566223 0.036 Uiso 1 1 calc R . . . .
C20 C 0.2425(3) 0.4512(6) 0.5225(3) 0.0320(18) Uani 1 1 d . . . . .
H20A H 0.248753 0.460354 0.557621 0.038 Uiso 1 1 calc R . . . .
H20B H 0.219373 0.497895 0.507639 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2720(3) 0.4700(6) 0.4512(3) 0.0285(17) Uani 1 1 d . . . . .
H21A H 0.247450 0.511167 0.435358 0.034 Uiso 1 1 calc R . . . .
H21B H 0.295640 0.497943 0.440906 0.034 Uiso 1 1 calc R . . . .
C22 C 0.2803(2) 0.4820(6) 0.5055(3) 0.0279(17) Uani 1 1 d . . . . .
C23 C 0.2867(3) 0.5959(6) 0.5194(3) 0.0317(18) Uani 1 1 d . . . . .
H23A H 0.261843 0.636051 0.503720 0.038 Uiso 1 1 calc R . . . .
H23B H 0.291518 0.603122 0.554438 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3308(3) 0.7358(7) 0.5164(3) 0.0358(19) Uani 1 1 d . . . . .
C25 C 0.3657(3) 0.7750(7) 0.4975(3) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.356548 0.777999 0.462221 0.051 Uiso 1 1 calc R . . . .
H25B H 0.388808 0.725262 0.506469 0.051 Uiso 1 1 calc R . . . .
C26 C 0.3808(3) 0.8824(7) 0.5168(3) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.398856 0.910993 0.497915 0.045 Uiso 1 1 calc R . . . .
H26B H 0.356978 0.929555 0.512880 0.045 Uiso 1 1 calc R . . . .
C27 C 0.4041(3) 0.8781(7) 0.5688(3) 0.0361(19) Uani 1 1 d . . . . .
C28 C 0.4226(3) 0.9654(7) 0.6455(3) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.450359 0.933236 0.650424 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3995(3) 0.9083(8) 0.6754(3) 0.047(2) Uani 1 1 d . . . . .
H29A H 0.395201 0.835607 0.663964 0.057 Uiso 1 1 calc R . . . .
H29B H 0.372087 0.940642 0.670683 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4212(4) 0.9076(8) 0.7291(4) 0.058(3) Uani 1 1 d . . . . .
C31 C 0.4577(5) 0.8319(10) 0.7389(4) 0.083(4) Uani 1 1 d . . . . .
H31A H 0.476246 0.851179 0.719297 0.125 Uiso 1 1 calc GR . . . .
H31B H 0.447624 0.761046 0.730833 0.125 Uiso 1 1 calc GR . . . .
H31C H 0.472615 0.835119 0.772767 0.125 Uiso 1 1 calc GR . . . .
C32 C 0.3924(5) 0.8736(10) 0.7576(4) 0.081(4) Uani 1 1 d . . . . .
H32A H 0.406742 0.875009 0.791736 0.121 Uiso 1 1 calc GR . . . .
H32B H 0.382918 0.802804 0.748371 0.121 Uiso 1 1 calc GR . . . .
H32C H 0.368814 0.920686 0.751509 0.121 Uiso 1 1 calc GR . . . .
C33 C 0.4513(3) 1.0902(9) 0.7144(4) 0.062(3) Uani 1 1 d D . . . .
C34 C 0.4976(4) 1.0736(12) 0.7211(5) 0.090(5) Uani 1 1 d D . . . .
H34A H 0.512199 1.085023 0.754628 0.135 Uiso 1 1 calc GR . . . .
H34B H 0.507605 1.122700 0.700882 0.135 Uiso 1 1 calc GR . . . .
H34C H 0.502457 1.002384 0.711903 0.135 Uiso 1 1 calc GR . . . .
C35 C 0.4434(5) 1.2011(10) 0.7313(5) 0.094(5) Uani 1 1 d . . . . .
H35A H 0.414524 1.207624 0.731473 0.141 Uiso 1 1 calc GR . . . .
H35B H 0.449793 1.252615 0.709408 0.141 Uiso 1 1 calc GR . . . .
H35C H 0.460952 1.212911 0.763594 0.141 Uiso 1 1 calc GR . . . .
C36 C 0.4277(3) 1.0774(7) 0.6616(4) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.400232 1.109326 0.656550 0.061 Uiso 1 1 calc R . . . .
H36B H 0.442511 1.115373 0.641550 0.061 Uiso 1 1 calc R . . . .
C41 C 0.5117(4) 0.3691(11) 0.4333(4) 0.072(3) Uani 1 1 d . . . . .
H41A H 0.516907 0.410296 0.463132 0.086 Uiso 1 1 calc R . . . .
H41B H 0.534413 0.318261 0.437356 0.086 Uiso 1 1 calc R . . . .
C42 C 0.5136(4) 0.4374(12) 0.3953(5) 0.080(4) Uani 1 1 d . . . . .
H42A H 0.491940 0.490830 0.392355 0.096 Uiso 1 1 calc R . . . .
H42B H 0.507125 0.397190 0.365172 0.096 Uiso 1 1 calc R . . . .
C43 C 0.5547(5) 0.4922(12) 0.4009(5) 0.085(4) Uani 1 1 d . . . . .
H43A H 0.562196 0.527522 0.432310 0.102 Uiso 1 1 calc R . . . .
H43B H 0.575917 0.438744 0.401340 0.102 Uiso 1 1 calc R . . . .
C44 C 0.5564(5) 0.5678(13) 0.3646(5) 0.104(6) Uani 1 1 d . . . . .
H44A H 0.543155 0.539120 0.332946 0.156 Uiso 1 1 calc GR . . . .
H44B H 0.585070 0.584397 0.366388 0.156 Uiso 1 1 calc GR . . . .
H44C H 0.541948 0.631043 0.369704 0.156 Uiso 1 1 calc GR . . . .
C45 C 0.4680(4) 0.2304(10) 0.3888(5) 0.076(4) Uani 1 1 d . . . . .
H45A H 0.462737 0.268847 0.358184 0.091 Uiso 1 1 calc R . . . .
H45B H 0.495044 0.196058 0.393433 0.091 Uiso 1 1 calc R . . . .
C46 C 0.4369(4) 0.1477(11) 0.3824(6) 0.091(5) Uani 1 1 d . . . . .
H46A H 0.443199 0.105057 0.411871 0.109 Uiso 1 1 calc R . . . .
H46B H 0.409908 0.180823 0.379475 0.109 Uiso 1 1 calc R . . . .
C47 C 0.4332(6) 0.0801(11) 0.3429(7) 0.114(6) Uani 1 1 d . . . . .
H47A H 0.460356 0.047903 0.345496 0.137 Uiso 1 1 calc R . . . .
H47B H 0.426383 0.122512 0.313376 0.137 Uiso 1 1 calc R . . . .
C48 C 0.4028(7) -0.0027(18) 0.3375(10) 0.188(13) Uani 1 1 d . . . . .
H48A H 0.408672 -0.056641 0.316330 0.282 Uiso 1 1 calc GR . . . .
H48B H 0.375333 0.025758 0.323630 0.282 Uiso 1 1 calc GR . . . .
H48C H 0.404020 -0.032960 0.368839 0.282 Uiso 1 1 calc GR . . . .
C49 C 0.4760(4) 0.2528(11) 0.4770(5) 0.080(4) Uani 1 1 d D . . . .
H49A H 0.478581 0.306366 0.502168 0.097 Uiso 1 1 calc R . . . .
H49B H 0.449884 0.215358 0.474633 0.097 Uiso 1 1 calc R . . . .
C50 C 0.5100(5) 0.1783(13) 0.4930(5) 0.087(4) Uani 1 1 d . . . . .
H50A H 0.536590 0.215366 0.498840 0.104 Uiso 1 1 calc R . . . .
H50B H 0.508928 0.125902 0.467704 0.104 Uiso 1 1 calc R . . . .
C51 C 0.5070(6) 0.1259(15) 0.5374(6) 0.110(5) Uani 1 1 d . U . . .
H51A H 0.481950 0.082569 0.528265 0.131 Uiso 1 1 calc R . . . .
H51B H 0.530456 0.077039 0.545878 0.131 Uiso 1 1 calc R . . . .
C52 C 0.5059(7) 0.1752(19) 0.5804(9) 0.158(9) Uani 1 1 d . U . . .
H52A H 0.488005 0.236226 0.573322 0.237 Uiso 1 1 calc GR . . . .
H52B H 0.533711 0.196872 0.597568 0.237 Uiso 1 1 calc GR . . . .
H52C H 0.495259 0.126682 0.600313 0.237 Uiso 1 1 calc GR . . . .
C53 C 0.4356(4) 0.3798(9) 0.4191(5) 0.064(3) Uani 1 1 d . U . . .
H53A H 0.432208 0.412289 0.387310 0.077 Uiso 1 1 calc R . . . .
H53B H 0.411256 0.335093 0.416730 0.077 Uiso 1 1 calc R . . . .
C54 C 0.4343(5) 0.4600(12) 0.4518(6) 0.092(4) Uani 1 1 d . U . . .
H54A H 0.460431 0.499114 0.458931 0.111 Uiso 1 1 calc R . . . .
H54B H 0.431369 0.429192 0.482000 0.111 Uiso 1 1 calc R . . . .
C55 C 0.3976(4) 0.5368(10) 0.4316(5) 0.069(3) Uani 1 1 d . U . . .
H55A H 0.372346 0.493858 0.423248 0.083 Uiso 1 1 calc R . . . .
H55B H 0.395517 0.581511 0.458623 0.083 Uiso 1 1 calc R . . . .
C56 C 0.3954(7) 0.6031(17) 0.3927(8) 0.141(8) Uani 1 1 d . U . . .
H56A H 0.398607 0.562539 0.365288 0.212 Uiso 1 1 calc GR . . . .
H56B H 0.417287 0.655074 0.401288 0.212 Uiso 1 1 calc GR . . . .
H56C H 0.368642 0.638143 0.384184 0.212 Uiso 1 1 calc GR . . . .
C57 C 0.2710(3) 0.4218(8) 0.6952(3) 0.050(2) Uani 1 1 d . U . . .
H57A H 0.273891 0.374316 0.669475 0.060 Uiso 1 1 calc R . . . .
H57B H 0.248481 0.470886 0.681088 0.060 Uiso 1 1 calc R . . . .
C58 C 0.3106(4) 0.4836(11) 0.7122(4) 0.074(4) Uani 1 1 d . U . . .
H58A H 0.332772 0.438208 0.730778 0.088 Uiso 1 1 calc R . . . .
H58B H 0.306635 0.541396 0.733041 0.088 Uiso 1 1 calc R . . . .
C59 C 0.3223(5) 0.5264(12) 0.6685(5) 0.086(4) Uani 1 1 d . U . . .
H59A H 0.328986 0.467860 0.649689 0.103 Uiso 1 1 calc R . . . .
H59B H 0.298551 0.563977 0.648035 0.103 Uiso 1 1 calc R . . . .
C60 C 0.3584(6) 0.5983(16) 0.6821(7) 0.136(7) Uani 1 1 d . U . . .
H60A H 0.369849 0.608076 0.654646 0.204 Uiso 1 1 calc GR . . . .
H60B H 0.379330 0.568474 0.708764 0.204 Uiso 1 1 calc GR . . . .
H60C H 0.349472 0.665555 0.691680 0.204 Uiso 1 1 calc GR . . . .
C61 C 0.2518(4) 0.4259(8) 0.7734(3) 0.052(3) Uani 1 1 d . U . . .
H61A H 0.244156 0.380667 0.797274 0.062 Uiso 1 1 calc R . . . .
H61B H 0.278298 0.459290 0.789283 0.062 Uiso 1 1 calc R . . . .
C62 C 0.2202(4) 0.5083(10) 0.7593(4) 0.062(3) Uani 1 1 d . U . . .
H62A H 0.194052 0.477581 0.740600 0.074 Uiso 1 1 calc R . . . .
H62B H 0.229203 0.560344 0.738986 0.074 Uiso 1 1 calc R . . . .
C63 C 0.2139(4) 0.5613(10) 0.8046(4) 0.068(3) Uani 1 1 d . U . . .
H63A H 0.201102 0.511084 0.822176 0.082 Uiso 1 1 calc R . . . .
H63B H 0.240990 0.580926 0.825670 0.082 Uiso 1 1 calc R . . . .
C64 C 0.1867(5) 0.6588(13) 0.7933(6) 0.096(5) Uani 1 1 d . U . . .
H64A H 0.197318 0.705185 0.772577 0.144 Uiso 1 1 calc GR . . . .
H64B H 0.186945 0.694926 0.823166 0.144 Uiso 1 1 calc GR . . . .
H64C H 0.158508 0.638447 0.777101 0.144 Uiso 1 1 calc GR . . . .
C65 C 0.2193(4) 0.3015(9) 0.7082(4) 0.054(3) Uani 1 1 d . U . . .
C66 C 0.1982(4) 0.2438(11) 0.7414(4) 0.076(4) Uani 1 1 d D U . . .
C67 C 0.174(5) 0.183(7) 0.6982(7) 0.51(11) Uiso 0.48(2) 1 d D U P . .
C67' C 0.1656(6) 0.1683(16) 0.7141(8) 0.065(7) Uiso 0.52(2) 1 d D U P . .
C68' C 0.1313(8) 0.222(2) 0.6773(9) 0.082(9) Uiso 0.52(2) 1 d D U P . .
C68 C 0.1709(4) 0.2236(9) 0.6482(4) 0.008(3) Uiso 0.48(2) 1 d D U P . .
C69 C 0.2917(4) 0.2811(8) 0.7557(3) 0.053(3) Uani 1 1 d . U . . .
H69A H 0.280809 0.232382 0.775843 0.064 Uiso 1 1 calc R . . . .
H69B H 0.314800 0.319388 0.776973 0.064 Uiso 1 1 calc R . . . .
C70 C 0.3081(4) 0.2179(10) 0.7199(4) 0.064(3) Uani 1 1 d . U . . .
H70A H 0.285191 0.197180 0.692487 0.077 Uiso 1 1 calc R . . . .
H70B H 0.327593 0.260527 0.707685 0.077 Uiso 1 1 calc R . . . .
C71 C 0.3300(5) 0.1210(12) 0.7451(5) 0.088(4) Uani 1 1 d D U . . .
H71A H 0.311376 0.079953 0.759301 0.106 Uiso 1 1 calc R . . . .
H71B H 0.339626 0.076574 0.722362 0.106 Uiso 1 1 calc R . . . .
C72 C 0.3663(8) 0.163(3) 0.7840(10) 0.245(16) Uani 1 1 d D U . . .
H72A H 0.375969 0.227948 0.773004 0.368 Uiso 1 1 calc GR . . . .
H72B H 0.388584 0.111892 0.790634 0.368 Uiso 1 1 calc GR . . . .
H72C H 0.357593 0.176140 0.813121 0.368 Uiso 1 1 calc GR . . . .
C73 C 0.2885(8) 0.750(2) 0.3739(10) 0.074(7) Uiso 0.5 1 d . . P . .
H73 H 0.276110 0.713588 0.395066 0.088 Uiso 0.5 1 calc R . P . .
C74 C 0.2598(8) 0.6263(19) 0.3244(9) 0.067(6) Uiso 0.5 1 d . . P . .
H74A H 0.262000 0.590085 0.354672 0.101 Uiso 0.5 1 calc GR . P . .
H74B H 0.268446 0.579661 0.302120 0.101 Uiso 0.5 1 calc GR . P . .
H74C H 0.231204 0.647357 0.310578 0.101 Uiso 0.5 1 calc GR . P . .
C75 C 0.3034(7) 0.7634(18) 0.2999(8) 0.057(5) Uiso 0.5 1 d . . P . .
H75A H 0.313815 0.831046 0.313234 0.086 Uiso 0.5 1 calc GR . P . .
H75B H 0.283200 0.773482 0.269090 0.086 Uiso 0.5 1 calc GR . P . .
H75C H 0.326177 0.721023 0.295404 0.086 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.350(5) . ?
Mo1 O2 1.926(6) . ?
Mo1 O3 1.698(6) . ?
Mo1 O4 1.689(5) . ?
Mo1 O5 1.944(5) . ?
Mo1 O6 2.345(5) . ?
Mo2 O5 1.926(5) . ?
Mo2 O6 2.362(5) . ?
Mo2 O7 2.388(5) . ?
Mo2 O8 1.702(6) . ?
Mo2 O9 1.711(5) . ?
Mo2 O10 1.929(5) . ?
Mo3 O7 2.347(5) . ?
Mo3 O10 1.921(5) . ?
Mo3 O11 1.714(6) . ?
Mo3 O12 1.706(6) . ?
Mo3 O13 2.371(5) . ?
Mo3 O14 1.925(6) . ?
Mo4 O13 2.374(5) . ?
Mo4 O14 1.917(6) . ?
Mo4 O15 1.700(6) . ?
Mo4 O16 2.347(5) . ?
Mo4 O17 1.948(6) . ?
Mo4 O18 1.697(6) . ?
Mo5 O16 2.327(5) . ?
Mo5 O17 1.920(6) . ?
Mo5 O19 1.697(6) . ?
Mo5 O20 1.715(6) . ?
Mo5 O21 1.934(6) . ?
Mo5 O22 2.385(5) . ?
Mo6 O1 2.360(5) . ?
Mo6 O2 1.924(6) . ?
Mo6 O21 1.917(6) . ?
Mo6 O22 2.354(5) . ?
Mo6 O23 1.702(6) . ?
Mo6 O24 1.719(6) . ?
Al1 O1 1.912(5) . ?
Al1 O6 1.915(5) . ?
Al1 O7 1.871(5) . ?
Al1 O13 1.866(5) . ?
Al1 O16 1.870(5) . ?
Al1 O22 1.902(5) . ?
O1 C2 1.452(9) . ?
O6 C19 1.436(9) . ?
O7 C3 1.435(10) . ?
O13 C21 1.444(9) . ?
O16 C4 1.445(10) . ?
O22 C20 1.449(9) . ?
O25 C5 1.442(11) . ?
O25 C6 1.334(12) . ?
O26 C6 1.207(12) . ?
O27 C9 1.228(16) . ?
O28 N2 1.33(2) . ?
O29 C23 1.456(9) . ?
O29 C24 1.338(10) . ?
O30 C24 1.211(10) . ?
O31 C27 1.249(11) . ?
O32 N4 1.290(11) . ?
O33 C73 1.31(3) . ?
N1 C9 1.324(18) . ?
N1 C10 1.457(19) . ?
N2 C12 1.56(3) . ?
N2 C15 1.44(3) . ?
N3 C27 1.322(11) . ?
N3 C28 1.456(11) . ?
N4 C30 1.495(14) . ?
N4 C33 1.493(15) . ?
N5 C41 1.499(14) . ?
N5 C45 1.508(15) . ?
N5 C49 1.579(13) . ?
N5 C53 1.503(13) . ?
N6 C57 1.524(12) . ?
N6 C61 1.518(11) . ?
N6 C65 1.512(14) . ?
N6 C69 1.512(13) . ?
N7 C73 1.28(3) . ?
N7 C74 1.36(3) . ?
N7 C75 1.43(3) . ?
C1 C2 1.533(11) . ?
C1 C3 1.524(11) . ?
C1 C4 1.538(12) . ?
C1 C5 1.529(12) . ?
C6 C7 1.493(16) . ?
C7 C8 1.526(18) . ?
C8 C9 1.52(2) . ?
C10 C11 1.46(2) . ?
C10 C18 1.54(2) . ?
C11 C12 1.53(2) . ?
C12 C13 1.47(3) . ?
C12 C14 1.57(3) . ?
C15 C16 1.54(3) . ?
C15 C17 1.48(3) . ?
C15 C18 1.50(3) . ?
C19 C22 1.532(11) . ?
C20 C22 1.537(11) . ?
C21 C22 1.531(10) . ?
C22 C23 1.521(11) . ?
C24 C25 1.510(12) . ?
C25 C26 1.527(12) . ?
C26 C27 1.509(12) . ?
C28 C29 1.502(13) . ?
C28 C36 1.512(13) . ?
C29 C30 1.537(13) . ?
C30 C31 1.538(16) . ?
C30 C32 1.498(18) . ?
C33 C34 1.538(13) . ?
C33 C35 1.554(17) . ?
C33 C36 1.537(14) . ?
C41 C42 1.423(17) . ?
C42 C43 1.529(18) . ?
C43 C44 1.445(19) . ?
C45 C46 1.472(17) . ?
C46 C47 1.42(2) . ?
C47 C48 1.46(3) . ?
C49 C50 1.476(18) . ?
C50 C51 1.481(19) . ?
C51 C52 1.41(3) . ?
C53 C54 1.411(18) . ?
C54 C55 1.573(19) . ?
C55 C56 1.40(2) . ?
C57 C58 1.522(16) . ?
C58 C59 1.525(17) . ?
C59 C60 1.50(2) . ?
C61 C62 1.483(15) . ?
C62 C63 1.545(14) . ?
C63 C64 1.539(18) . ?
C65 C66 1.531(15) . ?
C66 C67 1.52(2) . ?
C66 C67' 1.525(16) . ?
C67 C67' 0.64(9) . ?
C67 C68' 1.51(16) . ?
C67 C68 1.51(2) . ?
C67' C68' 1.522(18) . ?
C68' C68 1.75(3) . ?
C69 C70 1.533(14) . ?
C70 C71 1.532(17) . ?
C71 C72 1.530(18) . ?

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
O2 Mo1 O1 72.1(2) . . ?
O2 Mo1 O5 147.8(2) . . ?
O2 Mo1 O6 81.5(2) . . ?
O3 Mo1 O1 95.2(2) . . ?
O3 Mo1 O2 102.0(3) . . ?
O3 Mo1 O5 97.0(2) . . ?
O3 Mo1 O6 160.8(2) . . ?
O4 Mo1 O1 158.6(2) . . ?
O4 Mo1 O2 97.7(3) . . ?
O4 Mo1 O3 105.5(3) . . ?
O4 Mo1 O5 102.0(2) . . ?
O4 Mo1 O6 92.6(2) . . ?
O5 Mo1 O1 80.53(19) . . ?
O5 Mo1 O6 72.5(2) . . ?
O6 Mo1 O1 67.65(18) . . ?
O5 Mo2 O6 72.4(2) . . ?
O5 Mo2 O7 81.2(2) . . ?
O5 Mo2 O10 146.7(2) . . ?
O6 Mo2 O7 66.75(17) . . ?
O8 Mo2 O5 102.2(2) . . ?
O8 Mo2 O6 95.0(2) . . ?
O8 Mo2 O7 159.8(2) . . ?
O8 Mo2 O9 105.6(3) . . ?
O8 Mo2 O10 97.6(3) . . ?
O9 Mo2 O5 99.1(2) . . ?
O9 Mo2 O6 159.1(2) . . ?
O9 Mo2 O7 93.4(2) . . ?
O9 Mo2 O10 101.1(3) . . ?
O10 Mo2 O6 79.5(2) . . ?
O10 Mo2 O7 71.4(2) . . ?
O7 Mo3 O13 67.12(17) . . ?
O10 Mo3 O7 72.5(2) . . ?
O10 Mo3 O13 81.0(2) . . ?
O10 Mo3 O14 146.9(2) . . ?
O11 Mo3 O7 94.0(2) . . ?
O11 Mo3 O10 101.5(3) . . ?
O11 Mo3 O13 159.5(3) . . ?
O11 Mo3 O14 98.0(3) . . ?
O12 Mo3 O7 159.3(3) . . ?
O12 Mo3 O10 98.8(3) . . ?
O12 Mo3 O11 106.3(3) . . ?
O12 Mo3 O13 93.2(3) . . ?
O12 Mo3 O14 101.1(3) . . ?
O14 Mo3 O7 79.7(2) . . ?
O14 Mo3 O13 71.8(2) . . ?
O14 Mo4 O13 71.8(2) . . ?
O14 Mo4 O16 81.7(2) . . ?
O14 Mo4 O17 147.1(2) . . ?
O15 Mo4 O13 95.6(3) . . ?
O15 Mo4 O14 102.0(3) . . ?
O15 Mo4 O16 160.4(3) . . ?
O15 Mo4 O17 97.1(3) . . ?
O16 Mo4 O13 66.99(17) . . ?
O17 Mo4 O13 79.9(2) . . ?
O17 Mo4 O16 71.8(2) . . ?
O18 Mo4 O13 158.2(3) . . ?
O18 Mo4 O14 98.8(3) . . ?
O18 Mo4 O15 105.7(3) . . ?
O18 Mo4 O16 92.6(3) . . ?
O18 Mo4 O17 101.4(3) . . ?
O16 Mo5 O22 66.77(17) . . ?
O17 Mo5 O16 72.7(2) . . ?
O17 Mo5 O21 147.0(2) . . ?
O17 Mo5 O22 81.2(2) . . ?
O19 Mo5 O16 94.9(3) . . ?
O19 Mo5 O17 101.6(3) . . ?
O19 Mo5 O20 106.4(3) . . ?
O19 Mo5 O21 98.4(3) . . ?
O19 Mo5 O22 160.1(3) . . ?
O20 Mo5 O16 158.2(3) . . ?
O20 Mo5 O17 98.4(3) . . ?
O20 Mo5 O21 100.8(3) . . ?
O20 Mo5 O22 92.5(3) . . ?
O21 Mo5 O16 79.6(2) . . ?
O21 Mo5 O22 71.4(2) . . ?
O2 Mo6 O1 71.9(2) . . ?
O2 Mo6 O22 79.3(2) . . ?
O21 Mo6 O1 80.8(2) . . ?
O21 Mo6 O2 146.6(2) . . ?
O21 Mo6 O22 72.4(2) . . ?
O22 Mo6 O1 67.26(18) . . ?
O23 Mo6 O1 94.5(2) . . ?
O23 Mo6 O2 101.1(3) . . ?
O23 Mo6 O21 99.9(3) . . ?
O23 Mo6 O22 160.9(2) . . ?
O23 Mo6 O24 105.5(3) . . ?
O24 Mo6 O1 159.1(2) . . ?
O24 Mo6 O2 98.1(3) . . ?
O24 Mo6 O21 100.9(3) . . ?
O24 Mo6 O22 93.2(2) . . ?
O1 Al1 O6 86.1(2) . . ?
O7 Al1 O1 92.3(2) . . ?
O7 Al1 O6 87.3(2) . . ?
O7 Al1 O22 178.4(2) . . ?
O13 Al1 O1 178.6(2) . . ?
O13 Al1 O6 92.7(2) . . ?
O13 Al1 O7 88.5(2) . . ?
O13 Al1 O16 88.4(2) . . ?
O13 Al1 O22 92.8(2) . . ?
O16 Al1 O1 92.7(2) . . ?
O16 Al1 O6 178.3(2) . . ?
O16 Al1 O7 94.0(2) . . ?
O16 Al1 O22 86.9(2) . . ?
O22 Al1 O1 86.4(2) . . ?
O22 Al1 O6 91.8(2) . . ?
Mo1 O1 Mo6 90.01(17) . . ?
Al1 O1 Mo1 103.1(2) . . ?
Al1 O1 Mo6 102.8(2) . . ?
C2 O1 Mo1 118.2(4) . . ?
C2 O1 Mo6 120.0(4) . . ?
C2 O1 Al1 118.1(4) . . ?
Mo6 O2 Mo1 119.8(3) . . ?
Mo2 O5 Mo1 119.0(3) . . ?
Mo1 O6 Mo2 90.18(18) . . ?
Al1 O6 Mo1 103.1(2) . . ?
Al1 O6 Mo2 102.7(2) . . ?
C19 O6 Mo1 120.6(4) . . ?
C19 O6 Mo2 117.1(4) . . ?
C19 O6 Al1 118.3(4) . . ?
Mo3 O7 Mo2 89.50(18) . . ?
Al1 O7 Mo2 103.2(2) . . ?
Al1 O7 Mo3 102.5(2) . . ?
C3 O7 Mo2 119.7(4) . . ?
C3 O7 Mo3 117.6(4) . . ?
C3 O7 Al1 119.2(5) . . ?
Mo3 O10 Mo2 119.9(3) . . ?
Mo3 O13 Mo4 89.57(17) . . ?
Al1 O13 Mo3 101.8(2) . . ?
Al1 O13 Mo4 101.8(2) . . ?
C21 O13 Mo3 120.6(4) . . ?
C21 O13 Mo4 118.3(4) . . ?
C21 O13 Al1 119.4(4) . . ?
Mo4 O14 Mo3 120.9(3) . . ?
Mo5 O16 Mo4 90.57(19) . . ?
Al1 O16 Mo4 102.7(2) . . ?
Al1 O16 Mo5 104.8(2) . . ?
C4 O16 Mo4 119.0(4) . . ?
C4 O16 Mo5 118.0(5) . . ?
C4 O16 Al1 117.5(5) . . ?
Mo5 O17 Mo4 118.3(3) . . ?
Mo6 O21 Mo5 120.1(3) . . ?
Mo6 O22 Mo5 89.53(18) . . ?
Al1 O22 Mo5 101.6(2) . . ?
Al1 O22 Mo6 103.4(2) . . ?
C20 O22 Mo5 121.2(5) . . ?
C20 O22 Mo6 117.5(4) . . ?
C20 O22 Al1 118.6(5) . . ?
C6 O25 C5 113.9(7) . . ?
C24 O29 C23 114.7(6) . . ?
C9 N1 C10 119.6(12) . . ?
O28 N2 C12 109(2) . . ?
O28 N2 C15 118(2) . . ?
C15 N2 C12 130(2) . . ?
C27 N3 C28 121.3(8) . . ?
O32 N4 C30 115.7(9) . . ?
O32 N4 C33 115.8(9) . . ?
C33 N4 C30 124.0(9) . . ?
C41 N5 C45 109.5(9) . . ?
C41 N5 C49 106.8(9) . . ?
C41 N5 C53 112.6(9) . . ?
C45 N5 C49 109.3(9) . . ?
C53 N5 C45 111.2(9) . . ?
C53 N5 C49 107.1(8) . . ?
C61 N6 C57 111.5(8) . . ?
C65 N6 C57 106.7(7) . . ?
C65 N6 C61 111.3(8) . . ?
C69 N6 C57 110.3(8) . . ?
C69 N6 C61 106.7(7) . . ?
C69 N6 C65 110.4(9) . . ?
C73 N7 C74 113(2) . . ?
C73 N7 C75 119(2) . . ?
C74 N7 C75 128.6(19) . . ?
C2 C1 C4 110.7(7) . . ?
C3 C1 C2 111.7(7) . . ?
C3 C1 C4 110.6(7) . . ?
C3 C1 C5 105.0(7) . . ?
C5 C1 C2 109.1(7) . . ?
C5 C1 C4 109.7(7) . . ?
O1 C2 C1 111.9(6) . . ?
O7 C3 C1 112.3(6) . . ?
O16 C4 C1 113.7(6) . . ?
O25 C5 C1 109.8(7) . . ?
O25 C6 C7 111.7(10) . . ?
O26 C6 O25 123.7(10) . . ?
O26 C6 C7 124.6(10) . . ?
C6 C7 C8 110.3(11) . . ?
C9 C8 C7 113.2(12) . . ?
O27 C9 N1 126.8(17) . . ?
O27 C9 C8 120.1(15) . . ?
N1 C9 C8 113.0(13) . . ?
N1 C10 C11 113.9(13) . . ?
N1 C10 C18 106.4(14) . . ?
C11 C10 C18 110.9(16) . . ?
C10 C11 C12 112.9(15) . . ?
N2 C12 C14 106.1(17) . . ?
C11 C12 N2 106.5(17) . . ?
C11 C12 C14 107.7(17) . . ?
C13 C12 N2 114(2) . . ?
C13 C12 C11 110.7(18) . . ?
C13 C12 C14 111(2) . . ?
N2 C15 C16 108(2) . . ?
N2 C15 C17 110(2) . . ?
N2 C15 C18 107(2) . . ?
C17 C15 C16 108(2) . . ?
C17 C15 C18 114(2) . . ?
C18 C15 C16 109(2) . . ?
C15 C18 C10 112.6(18) . . ?
O6 C19 C22 112.5(6) . . ?
O22 C20 C22 112.0(6) . . ?
O13 C21 C22 112.1(6) . . ?
C19 C22 C20 111.5(7) . . ?
C21 C22 C19 111.2(6) . . ?
C21 C22 C20 111.2(7) . . ?
C23 C22 C19 109.0(7) . . ?
C23 C22 C20 103.6(6) . . ?
C23 C22 C21 110.2(6) . . ?
O29 C23 C22 109.8(6) . . ?
O29 C24 C25 112.0(7) . . ?
O30 C24 O29 122.9(8) . . ?
O30 C24 C25 125.1(8) . . ?
C24 C25 C26 112.9(8) . . ?
C27 C26 C25 111.6(7) . . ?
O31 C27 N3 122.0(9) . . ?
O31 C27 C26 121.6(8) . . ?
N3 C27 C26 116.4(8) . . ?
N3 C28 C29 111.6(8) . . ?
N3 C28 C36 109.8(7) . . ?
C29 C28 C36 108.8(8) . . ?
C28 C29 C30 113.9(9) . . ?
N4 C30 C29 109.1(8) . . ?
N4 C30 C31 110.8(10) . . ?
N4 C30 C32 107.9(9) . . ?
C29 C30 C31 109.7(9) . . ?
C32 C30 C29 110.8(10) . . ?
C32 C30 C31 108.5(10) . . ?
N4 C33 C34 110.3(10) . . ?
N4 C33 C35 107.0(11) . . ?
N4 C33 C36 109.9(8) . . ?
C34 C33 C35 109.9(11) . . ?
C36 C33 C34 110.7(10) . . ?
C36 C33 C35 109.0(10) . . ?
C28 C36 C33 113.5(8) . . ?
C42 C41 N5 116.7(11) . . ?
C41 C42 C43 115.2(12) . . ?
C44 C43 C42 116.2(13) . . ?
C46 C45 N5 120.9(12) . . ?
C47 C46 C45 117.0(15) . . ?
C46 C47 C48 116.5(19) . . ?
C50 C49 N5 116.9(10) . . ?
C49 C50 C51 110.1(12) . . ?
C52 C51 C50 126.1(19) . . ?
C54 C53 N5 119.5(12) . . ?
C53 C54 C55 111.7(12) . . ?
C56 C55 C54 123.6(14) . . ?
C58 C57 N6 116.0(9) . . ?
C57 C58 C59 108.5(10) . . ?
C60 C59 C58 112.0(13) . . ?
C62 C61 N6 116.1(8) . . ?
C61 C62 C63 109.4(9) . . ?
C64 C63 C62 112.9(11) . . ?
N6 C65 C66 114.8(9) . . ?
C67 C66 C65 88(3) . . ?
C67 C66 C67' 24(3) . . ?
C67' C66 C65 112.0(13) . . ?
C67' C67 C66 79(3) . . ?
C67' C67 C68' 79(10) . . ?
C67' C67 C68 149(10) . . ?
C68' C67 C66 114(10) . . ?
C68' C67 C68 71(5) . . ?
C68 C67 C66 120(2) . . ?
C67 C67' C66 77(3) . . ?
C67 C67' C68' 76(10) . . ?
C68' C67' C66 112.6(18) . . ?
C67 C68' C67' 24(2) . . ?
C67 C68' C68 55(2) . . ?
C67' C68' C68 78.9(16) . . ?
C67 C68 C68' 54(7) . . ?
N6 C69 C70 114.6(8) . . ?
C71 C70 C69 108.9(9) . . ?
C72 C71 C70 104.8(17) . . ?
N7 C73 O33 125(3) . . ?

