# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_909011-123
_database_code_depnum_ccdc_archive 'CCDC 2212866'
loop_
_audit_author_name
_audit_author_address
'changgen lin'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46 H84 Al2 Mg2 Mo12 N10 O61, C18 H42 Mg N6 O6'
_chemical_formula_sum            'C64 H126 Al2 Mg3 Mo12 N16 O67'
_chemical_formula_weight         3469.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/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                   17.15420(10)
_cell_length_b                   34.8516(2)
_cell_length_c                   22.25040(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.4110(10)
_cell_angle_gamma                90
_cell_volume                     13278.86(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38789
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      73.1600
_cell_measurement_theta_min      3.5500
_shelx_estimated_absorpt_T_max   0.433
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    10.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6896
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93973
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    5.00    --  -42.19 -57.00-150.00  101
  2  ω   -116.00 -18.00   1.00    5.00    --  -42.19 -38.00 -90.00   98
  3  ω   -117.00 -56.00   1.00    5.00    --  -42.19-156.00 168.00   61
  4  ω     27.00  98.00   1.00    5.00    --   42.19-125.00-180.00   71
  5  ω     32.00 131.00   1.00   15.00    --  105.25 -45.00  60.00   99
  6  ω    103.00 178.00   1.00   15.00    --  105.25  77.00  60.00   75
  7  ω    103.00 178.00   1.00   15.00    --  105.25  77.00-180.00   75
  8  ω     29.00 109.00   1.00   15.00    --  105.25-112.00-131.00   80
  9  ω     31.00 111.00   1.00   15.00    --  105.25-119.00 -35.00   80
 10  ω    103.00 178.00   1.00   15.00    --  105.25  77.00-150.00   75
 11  ω     33.00 134.00   1.00   15.00    --  105.25 -61.00 -60.00  101
 12  ω   -115.00 -14.00   1.00    5.00    --  -42.19 -57.00  60.00  101
 13  ω   -115.00 -14.00   1.00    5.00    --  -42.19 -57.00   0.00  101
 14  ω   -115.00 -14.00   1.00    5.00    --  -42.19 -57.00 150.00  101
 15  ω     53.00  78.00   1.00   15.00    --  105.25  15.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0886182000
_diffrn_orient_matrix_UB_12      -0.0042731000
_diffrn_orient_matrix_UB_13      0.0138556000
_diffrn_orient_matrix_UB_21      0.0109266000
_diffrn_orient_matrix_UB_22      0.0431470000
_diffrn_orient_matrix_UB_23      -0.0120322000
_diffrn_orient_matrix_UB_31      -0.0108168000
_diffrn_orient_matrix_UB_32      0.0086408000
_diffrn_orient_matrix_UB_33      0.0668972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18364
_reflns_number_total             23384
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         23384
_refine_ls_number_restraints     1403
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.043
_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)+(0.0637P)²+210.9005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1840
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C57-C56
 2.42 with sigma of 0.02
 N8-C33
 1.48 with sigma of 0.01
 C33-C34
 2.48 with sigma of 0.02
 O61-C63
 1.22 with sigma of 0.01
 C62-N16
 1.45 with sigma of 0.02
 N14-C57
 1.45 with sigma of 0.02
 C62-C63
 2.45 with sigma of 0.02
 C62-C66
 2.49 with sigma of 0.02
 C41-C42
 2.42 with sigma of 0.02
 C52-N12
 1.45 with sigma of 0.02
 N11-C48
 1.45 with sigma of 0.001
 Mg3-C44
 3 with sigma of 0.02
 C44-O58
 1.24 with sigma of 0.02
 O67-C59
 1.2 with sigma of 0.01
 N15-C59
 1.3 with sigma of 0.01
 C63-C66
 2.45 with sigma of 0.02
 N16-O61
 2.3 with sigma of 0.02
 C63-N16
 1.36 with sigma of 0.02
 C66-N16
 1.45 with sigma of 0.02
 C34-N8
 1.48 with sigma of 0.01
 N6-C37 \\sim N6-C36
 with sigma of 0.02
 N7-C40 \\sim N7-C39
 with sigma of 0.02
 Mg2-H63A \\sim Mg2-H63B
 with sigma of 0.02
 Mg2-O64A \\sim Mg2-O64
 with sigma of 0.02
3. Restrained planarity
 O61, C63, C66, N16, C62
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O59) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(O50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O64) \\sim Ueq, Uanis(O61) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O67) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O54, C32, N8, C34, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Mg2, O66, N14, C56, C58, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Mg1, O54, C32, N8, C34, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Mg3, O61, C63, C66, N16, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Mg3, O59, C47, N11, C49, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, O49, C14, O50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O60, C50, N12, C52, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C26, N4, O51, O52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O56, N7, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O57, C41, N9, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C36, N6, C37, C35, O53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C9, N2, C11, O49, C12, C13, C10, C14, O50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Mg2, O67, N15, C59, C60, C61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Mg2, O64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(O64A)=Sof(H64C)=Sof(H64D)=1-FVAR(1)
 Sof(O64)=Sof(H64A)=Sof(H64B)=FVAR(1)
7.a Riding coordinates:
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C57(H57A,H57B,H57C), C62(H62A,H62B,
 H62C)
7.b Free rotating group:
 O63(H63A,H63B)
7.c Rotating group:
 O65(H65A,H65B), O64(H64A,H64B), O64A(H64C,H64D)
7.d Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N1(H1A,H1B), C18(H18A,H18B), C17(H17A,H17B), C3(H3C,H3D),
 C16(H16A,H16B), C2(H2A,H2B), C21(H21A,H21B), C4(H4A,H4B), C22(H22A,H22B),
 C6(H6A,H6B), C8(H8A,H8B), C7(H7A,H7B), C20(H20A,H20B)
7.e Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C24(H24), C11(H11), C25(H25), C41(H41), C32(H32),
 C27(H27), C12(H12), C13(H13), C35(H35), C53(H53), C10(H10), C50(H50), C38(H38),
  C47(H47), C44(H44), C56(H56), C59(H59), C63(H63)
7.f Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C55(H55A,H55B,H55C), C42(H42A,H42B,
 H42C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C48(H48A,
 H48B,H48C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C34(H34A,H34B,H34C),
 C40(H40A,H40B,H40C), C51(H51A,H51B,H51C), C33(H33A,H33B,H33C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C61(H61A,
 H61B,H61C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 1.13950(4) 0.24688(2) 0.72983(3) 0.02615(15) Uani 1 1 d . U . . .
Mo1 Mo 1.03738(4) 0.32607(2) 0.75666(3) 0.02496(15) Uani 1 1 d . U . . .
Mo9 Mo 0.73163(4) 0.24647(2) 0.10951(3) 0.02581(15) Uani 1 1 d . U . . .
Mo12 Mo 0.82818(4) 0.32783(2) 0.08524(3) 0.02700(16) Uani 1 1 d . U . . .
Mo8 Mo 0.62067(4) 0.23875(2) 0.22667(3) 0.02754(16) Uani 1 1 d . U . . .
Mo11 Mo 0.81304(4) 0.40167(2) 0.17867(3) 0.03101(17) Uani 1 1 d . U . . .
Mo7 Mo 0.60887(4) 0.31322(2) 0.31999(3) 0.03192(17) Uani 1 1 d . U . . .
Mo3 Mo 1.25167(4) 0.24279(2) 0.61319(3) 0.03179(17) Uani 1 1 d . U . . .
Mo10 Mo 0.70334(4) 0.39471(2) 0.29603(3) 0.03258(17) Uani 1 1 d . U . . .
Mo6 Mo 1.04643(5) 0.40069(2) 0.66389(3) 0.03202(17) Uani 1 1 d . U . . .
Mo4 Mo 1.25885(4) 0.31819(2) 0.52166(3) 0.03645(19) Uani 1 1 d . U . . .
Mo5 Mo 1.15783(5) 0.39750(2) 0.54753(3) 0.0410(2) Uani 1 1 d . U . . .
Al2 Al 0.71695(13) 0.32049(6) 0.20232(10) 0.0190(4) Uani 1 1 d . U . . .
Al1 Al 1.14935(13) 0.32201(6) 0.63923(10) 0.0196(4) Uani 1 1 d . U . . .
Mg1 Mg 0.93651(17) 0.28188(8) 0.42024(12) 0.0276(6) Uani 1 1 d . . . . .
Mg3 Mg 1.1564(3) 0.50366(10) 0.22721(17) 0.0547(9) Uani 1 1 d D . . . .
O37 O 0.7993(3) 0.29158(15) 0.1719(2) 0.0204(10) Uani 1 1 d . U . . .
O35 O 0.6475(3) 0.28830(15) 0.1575(2) 0.0227(11) Uani 1 1 d . U . . .
O13 O 1.1627(3) 0.28840(15) 0.5730(2) 0.0230(11) Uani 1 1 d . U . . .
O10 O 1.2219(3) 0.29034(15) 0.6835(2) 0.0246(11) Uani 1 1 d . U . . .
O16 O 1.0771(3) 0.35310(15) 0.5943(2) 0.0229(11) Uani 1 1 d . U . . .
O11 O 1.1392(3) 0.35545(15) 0.7045(2) 0.0242(11) Uani 1 1 d . U . . .
O8 O 1.0694(3) 0.29109(15) 0.6688(2) 0.0217(11) Uani 1 1 d . U . . .
O33 O 0.7073(3) 0.28621(15) 0.2678(2) 0.0244(11) Uani 1 1 d . U . . .
O36 O 0.6351(3) 0.34875(16) 0.2337(2) 0.0261(12) Uani 1 1 d . U . . .
O38 O 0.7869(3) 0.35271(15) 0.2477(2) 0.0239(11) Uani 1 1 d . U . . .
O17 O 1.2302(3) 0.35238(17) 0.6085(2) 0.0281(12) Uani 1 1 d . U . . .
O28 O 0.7119(3) 0.22521(16) 0.1868(3) 0.0282(12) Uani 1 1 d . U . . .
O42 O 0.7247(3) 0.35487(15) 0.1381(2) 0.0254(11) Uani 1 1 d . U . . .
O4 O 1.1222(3) 0.29145(16) 0.7773(2) 0.0271(12) Uani 1 1 d . U . . .
O5 O 1.1599(4) 0.22686(17) 0.6521(3) 0.0309(12) Uani 1 1 d . U . . .
O43 O 0.7462(4) 0.29196(17) 0.0633(2) 0.0320(13) Uani 1 1 d . U . . .
O12 O 0.9908(3) 0.35836(16) 0.6951(3) 0.0297(12) Uani 1 1 d . U . . .
O29 O 0.5610(3) 0.28001(18) 0.2587(3) 0.0344(13) Uani 1 1 d . U . . .
O45 O 0.8723(4) 0.36070(17) 0.1474(3) 0.0322(13) Uani 1 1 d . U . . .
O34 O 0.6900(4) 0.34824(18) 0.3423(3) 0.0337(13) Uani 1 1 d . U . . .
O44 O 0.9099(4) 0.30284(19) 0.0699(3) 0.0390(15) Uani 1 1 d . U . . .
O21 O 1.1750(4) 0.35225(19) 0.4999(3) 0.0393(14) Uani 1 1 d . U . . .
O14 O 1.3085(4) 0.2849(2) 0.5826(3) 0.0376(14) Uani 1 1 d . U . . .
O6 O 0.9577(4) 0.29887(18) 0.7704(3) 0.0376(15) Uani 1 1 d . U . . .
O32 O 0.8123(4) 0.22065(18) 0.0946(3) 0.0394(15) Uani 1 1 d . U . . .
O25 O 0.6329(4) 0.20942(19) 0.2875(3) 0.0405(15) Uani 1 1 d . U . . .
O20 O 1.1379(4) 0.41729(17) 0.6253(3) 0.0395(14) Uani 1 1 d . U . . .
O41 O 0.7212(4) 0.41583(16) 0.2194(3) 0.0355(13) Uani 1 1 d . U . . .
O1 O 1.0612(4) 0.21921(18) 0.7448(3) 0.0382(15) Uani 1 1 d . U . . .
O26 O 0.5481(4) 0.21854(19) 0.1815(3) 0.0391(15) Uani 1 1 d . U . . .
O2 O 1.2167(4) 0.22837(19) 0.7729(3) 0.0418(16) Uani 1 1 d . U . . .
O55 O 1.0121(4) 0.2366(2) 0.4141(3) 0.0454(17) Uani 1 1 d . U . . .
N3 N 0.9162(4) 0.27744(19) 0.3188(3) 0.0244(14) Uani 1 1 d . U . . .
H3A H 0.959307 0.287601 0.304016 0.029 Uiso 1 1 calc R U . . .
H3B H 0.918231 0.252141 0.310902 0.029 Uiso 1 1 calc R U . . .
O46 O 0.8847(4) 0.42247(19) 0.2239(3) 0.0438(16) Uani 1 1 d . U . . .
O27 O 0.6206(4) 0.2825(2) 0.3792(3) 0.0464(17) Uani 1 1 d . U . . .
O31 O 0.6570(4) 0.22736(19) 0.0651(3) 0.0400(15) Uani 1 1 d . U . . .
O48 O 0.8119(4) 0.35933(19) 0.0278(3) 0.0406(15) Uani 1 1 d . U . . .
N1 N 0.9549(4) 0.2764(2) 0.5214(3) 0.0265(14) Uani 1 1 d . U . . .
H1A H 0.911028 0.285934 0.535929 0.032 Uiso 1 1 calc R U . . .
H1B H 0.953742 0.250997 0.528565 0.032 Uiso 1 1 calc R U . . .
O53 O 1.0246(5) 0.3188(2) 0.4023(3) 0.0555(19) Uani 1 1 d . U . . .
O7 O 1.0507(4) 0.35691(18) 0.8157(3) 0.0398(15) Uani 1 1 d . U . . .
O3 O 1.3245(4) 0.2230(2) 0.6593(3) 0.0453(17) Uani 1 1 d . U . . .
O40 O 0.7780(4) 0.4134(2) 0.3407(3) 0.0434(16) Uani 1 1 d . U . . .
O47 O 0.7993(4) 0.43064(19) 0.1177(3) 0.0455(17) Uani 1 1 d . U . . .
O9 O 1.2424(4) 0.2134(2) 0.5520(3) 0.0434(16) Uani 1 1 d . U . . .
O18 O 0.9732(5) 0.41851(18) 0.6171(3) 0.0461(17) Uani 1 1 d . U . . .
O30 O 0.5266(4) 0.3396(2) 0.3312(3) 0.0453(16) Uani 1 1 d . U . . .
O39 O 0.6212(4) 0.4190(2) 0.3121(3) 0.0488(17) Uani 1 1 d . U . . .
O54 O 0.8484(5) 0.2451(3) 0.4309(3) 0.065(2) Uani 1 1 d . U . . .
O19 O 1.2487(4) 0.2880(2) 0.4614(3) 0.0530(19) Uani 1 1 d . U . . .
O15 O 1.0544(4) 0.43069(18) 0.7243(3) 0.0456(17) Uani 1 1 d . U . . .
O22 O 1.3389(4) 0.3461(3) 0.5103(3) 0.058(2) Uani 1 1 d . U . . .
C15 C 0.8509(5) 0.2920(2) 0.2788(3) 0.0226(14) Uani 1 1 d . U . . .
O56 O 0.8681(5) 0.3286(2) 0.4370(3) 0.062(2) Uani 1 1 d . U . . .
O24 O 1.0838(6) 0.4173(2) 0.5043(3) 0.062(2) Uani 1 1 d . U . . .
C18 C 0.7776(5) 0.2747(2) 0.3023(4) 0.0264(16) Uani 1 1 d . U . . .
H18A H 0.781788 0.246652 0.301389 0.032 Uiso 1 1 calc R U . . .
H18B H 0.773637 0.282489 0.344312 0.032 Uiso 1 1 calc R U . . .
C1 C 1.0194(5) 0.2912(2) 0.5627(3) 0.0257(15) Uani 1 1 d . U . . .
C17 C 0.8620(5) 0.2785(2) 0.2139(3) 0.0234(15) Uani 1 1 d . U . . .
H17A H 0.911973 0.288197 0.200984 0.028 Uiso 1 1 calc R U . . .
H17B H 0.864117 0.250375 0.213101 0.028 Uiso 1 1 calc R U . . .
C3 C 1.0939(5) 0.2757(2) 0.5384(3) 0.0267(16) Uani 1 1 d . U . . .
H3C H 1.092122 0.247599 0.538735 0.032 Uiso 1 1 calc R U . . .
H3D H 1.096964 0.284041 0.496565 0.032 Uiso 1 1 calc R U . . .
N5 N 1.1255(6) 0.2034(3) 0.4229(4) 0.050(2) Uani 1 1 d . U . . .
O62 O 1.1792(6) 0.5603(2) 0.2410(4) 0.072(2) Uani 1 1 d . U . . .
C16 C 0.8508(5) 0.3354(2) 0.2825(4) 0.0242(15) Uani 1 1 d . U . . .
H16A H 0.848132 0.343079 0.324717 0.029 Uiso 1 1 calc R U . . .
H16B H 0.899975 0.345188 0.268270 0.029 Uiso 1 1 calc R U . . .
O60 O 1.1038(7) 0.4999(2) 0.3089(4) 0.075(2) Uani 1 1 d . U . . .
O23 O 1.2388(6) 0.4238(2) 0.5340(4) 0.070(3) Uani 1 1 d . U . . .
C2 C 1.0084(5) 0.2774(2) 0.6268(3) 0.0254(16) Uani 1 1 d . U . . .
H2A H 0.957762 0.286314 0.639478 0.030 Uiso 1 1 calc R U . . .
H2B H 1.007969 0.249256 0.627282 0.030 Uiso 1 1 calc R U . . .
O57 O 1.2098(7) 0.5055(2) 0.1469(4) 0.076(2) Uani 1 1 d . U . . .
C21 C 0.5833(5) 0.3050(2) 0.1218(4) 0.0308(17) Uani 1 1 d . U . . .
H21A H 0.534120 0.294260 0.134441 0.037 Uiso 1 1 calc R U . . .
H21B H 0.588081 0.298305 0.079413 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0146(5) 0.3348(2) 0.5576(4) 0.0279(16) Uani 1 1 d . U . . .
H4A H 1.018282 0.342259 0.515370 0.034 Uiso 1 1 calc R U . . .
H4B H 0.964017 0.343518 0.570605 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6539(5) 0.3668(2) 0.1042(4) 0.0298(17) Uani 1 1 d . U . . .
H22A H 0.657397 0.359388 0.061942 0.036 Uiso 1 1 calc R U . . .
H22B H 0.649774 0.394799 0.105819 0.036 Uiso 1 1 calc R U . . .
C6 C 1.2099(5) 0.3687(2) 0.7379(4) 0.0291(17) Uani 1 1 d . U . . .
H6A H 1.206950 0.361670 0.780383 0.035 Uiso 1 1 calc R U . . .
H6B H 1.212212 0.396745 0.735620 0.035 Uiso 1 1 calc R U . . .
C8 C 1.2930(5) 0.3652(3) 0.6492(4) 0.0340(18) Uani 1 1 d . U . . .
H8A H 1.295211 0.393318 0.648034 0.041 Uiso 1 1 calc R U . . .
H8B H 1.342403 0.355417 0.635403 0.041 Uiso 1 1 calc R U . . .
C7 C 1.2839(5) 0.3080(2) 0.7201(4) 0.0304(17) Uani 1 1 d . U . . .
H7A H 1.334062 0.298011 0.708021 0.036 Uiso 1 1 calc R U . . .
H7B H 1.278597 0.300900 0.762230 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5070(5) 0.3628(3) 0.0909(4) 0.0349(18) Uani 1 1 d . U . . .
C19 C 0.5809(5) 0.3492(2) 0.1280(4) 0.0315(16) Uani 1 1 d . U . . .
C5 C 1.2845(5) 0.3522(3) 0.7149(4) 0.0298(16) Uani 1 1 d . U . . .
N13 N 1.1981(7) 0.6151(3) 0.2946(5) 0.067(3) Uani 1 1 d . U . . .
C29 C 1.0804(7) 0.2324(3) 0.4040(4) 0.043(2) Uani 1 1 d . U . . .
H29 H 1.103322 0.251419 0.380848 0.052 Uiso 1 1 calc R U . . .
N6 N 1.0829(6) 0.3721(3) 0.3698(4) 0.068(2) Uani 1 1 d D U . . .
C20 C 0.5705(5) 0.3615(2) 0.1938(4) 0.0309(17) Uani 1 1 d . U . . .
H20A H 0.566477 0.389500 0.195768 0.037 Uiso 1 1 calc R U . . .
H20B H 0.521742 0.350623 0.207242 0.037 Uiso 1 1 calc R U . . .
C9 C 1.3571(6) 0.3668(3) 0.7517(4) 0.0384(17) Uani 1 1 d . U . . .
C28 C 0.5085(7) 0.3898(3) 0.0444(5) 0.052(2) Uani 1 1 d . U . . .
H28 H 0.556355 0.400905 0.035225 0.062 Uiso 1 1 calc R U . . .
N2 N 1.5566(6) 0.4040(4) 0.8530(5) 0.075(3) Uani 1 1 d . U . . .
C24 C 0.4345(6) 0.3473(3) 0.1028(5) 0.045(2) Uani 1 1 d . U . . .
H24 H 0.430909 0.328879 0.133400 0.054 Uiso 1 1 calc R U . . .
C11 C 1.4298(6) 0.3533(3) 0.7387(5) 0.050(2) Uani 1 1 d . U . . .
H11 H 1.433520 0.335648 0.707048 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3730(7) 0.3851(4) 0.0260(6) 0.064(2) Uani 1 1 d . U . . .
O52 O 0.2387(6) 0.3903(3) 0.0117(6) 0.098(3) Uani 1 1 d . U . . .
O49 O 1.6220(6) 0.3947(4) 0.8378(6) 0.103(4) Uani 1 1 d . U . . .
C25 C 0.3673(7) 0.3590(3) 0.0692(6) 0.054(2) Uani 1 1 d . U . . .
H25 H 0.318440 0.348545 0.077062 0.064 Uiso 1 1 calc R U . . .
C41 C 1.2329(9) 0.5313(4) 0.1158(5) 0.071(3) Uani 1 1 d D U . . .
H41 H 1.236014 0.555859 0.133172 0.085 Uiso 1 1 calc R U . . .
O58 O 1.0524(7) 0.5137(4) 0.1847(6) 0.106(4) Uani 1 1 d D U . . .
C32 C 0.7823(8) 0.2339(4) 0.4373(6) 0.072(3) Uani 1 1 d . U . . .
H32 H 0.748338 0.250352 0.456636 0.087 Uiso 1 1 calc R U . . .
C27 C 0.4401(7) 0.4006(4) 0.0113(6) 0.064(3) Uani 1 1 d . U . . .
H27 H 0.441577 0.418286 -0.020437 0.077 Uiso 1 1 calc R U . . .
C12 C 1.4976(7) 0.3649(4) 0.7709(5) 0.056(2) Uani 1 1 d . U . . .
H12 H 1.546702 0.355168 0.762045 0.067 Uiso 1 1 calc R U . . .
C13 C 1.4166(6) 0.4055(4) 0.8309(5) 0.056(2) Uani 1 1 d . U . . .
H13 H 1.411996 0.423159 0.862405 0.067 Uiso 1 1 calc R U . . .
N4 N 0.2979(8) 0.3967(4) -0.0084(7) 0.087(3) Uani 1 1 d . U . . .
C30 C 1.0941(8) 0.1740(3) 0.4581(6) 0.065(3) Uani 1 1 d . U . . .
H30A H 1.040407 0.180123 0.465769 0.097 Uiso 1 1 calc R U . . .
H30B H 1.124617 0.171830 0.496075 0.097 Uiso 1 1 calc R U . . .
H30C H 1.095636 0.149788 0.436621 0.097 Uiso 1 1 calc R U . . .
C31 C 1.2039(8) 0.2000(4) 0.4054(5) 0.067(3) Uani 1 1 d . U . . .
H31A H 1.207983 0.178002 0.379010 0.100 Uiso 1 1 calc R U . . .
H31B H 1.238795 0.196517 0.440960 0.100 Uiso 1 1 calc R U . . .
H31C H 1.218318 0.223057 0.384420 0.100 Uiso 1 1 calc R U . . .
N7 N 0.7878(7) 0.3710(4) 0.4761(5) 0.084(3) Uani 1 1 d D U . . .
C35 C 1.0735(9) 0.3391(4) 0.3880(5) 0.067(2) Uani 1 1 d . U . . .
H35 H 1.121776 0.326260 0.391383 0.080 Uiso 1 1 calc R U . . .
C53 C 1.1749(8) 0.5808(4) 0.2857(6) 0.069(3) Uani 1 1 d . U . . .
H53 H 1.150911 0.569364 0.318098 0.083 Uiso 1 1 calc R U . . .
C10 C 1.3496(6) 0.3922(3) 0.7968(5) 0.049(2) Uani 1 1 d . U . . .
H10 H 1.299864 0.401196 0.805517 0.058 Uiso 1 1 calc R U . . .
N11 N 1.1142(9) 0.3897(4) 0.1747(9) 0.124(4) Uani 1 1 d D U . . .
N9 N 1.2535(8) 0.5282(3) 0.0616(5) 0.079(3) Uani 1 1 d . U . . .
C14 C 1.4898(7) 0.3916(4) 0.8167(6) 0.059(2) Uani 1 1 d . U . . .
O61 O 1.2611(7) 0.4919(4) 0.2713(6) 0.130(4) Uani 1 1 d D U . . .
O59 O 1.1367(8) 0.4459(3) 0.2143(6) 0.109(3) Uani 1 1 d . U . . .
O51 O 0.3076(7) 0.4159(5) -0.0533(6) 0.121(4) Uani 1 1 d . U . . .
C50 C 1.0353(11) 0.4933(4) 0.3193(8) 0.087(3) Uani 1 1 d . U . . .
H50 H 0.999708 0.488305 0.286469 0.104 Uiso 1 1 calc R U . . .
N8 N 0.7559(8) 0.2014(4) 0.4197(6) 0.105(3) Uani 1 1 d D U . . .
C38 C 0.8020(9) 0.3379(5) 0.4521(5) 0.077(3) Uani 1 1 d . U . . .
H38 H 0.760764 0.320283 0.445876 0.093 Uiso 1 1 calc R U . . .
O50 O 1.5503(7) 0.4264(4) 0.8946(6) 0.127(4) Uani 1 1 d . U . . .
C55 C 1.1866(8) 0.6386(4) 0.3464(7) 0.083(4) Uani 1 1 d . U . . .
H55A H 1.159997 0.662106 0.333840 0.124 Uiso 1 1 calc R U . . .
H55B H 1.236899 0.644889 0.366318 0.124 Uiso 1 1 calc R U . . .
H55C H 1.155292 0.624798 0.374121 0.124 Uiso 1 1 calc R U . . .
N10 N 0.9419(11) 0.5345(5) 0.1385(8) 0.117(4) Uani 1 1 d . U . . .
N12 N 1.0094(10) 0.4929(4) 0.3733(7) 0.103(3) Uani 1 1 d D U . . .
C42 C 1.2835(10) 0.5593(5) 0.0269(6) 0.087(4) Uani 1 1 d D U . . .
H42A H 1.333806 0.552087 0.012602 0.130 Uiso 1 1 calc R U . . .
H42B H 1.289609 0.582009 0.051979 0.130 Uiso 1 1 calc R U . . .
H42C H 1.247385 0.564738 -0.007231 0.130 Uiso 1 1 calc R U . . .
C36 C 1.1466(10) 0.3980(5) 0.3645(7) 0.091(4) Uani 1 1 d D U . . .
H36A H 1.146051 0.417086 0.396271 0.137 Uiso 1 1 calc R U . . .
H36B H 1.141543 0.410720 0.325661 0.137 Uiso 1 1 calc R U . . .
H36C H 1.195410 0.383950 0.368021 0.137 Uiso 1 1 calc R U . . .
C39 C 0.8426(11) 0.4016(5) 0.4825(8) 0.107(5) Uani 1 1 d D U . . .
H39A H 0.894750 0.391746 0.477613 0.161 Uiso 1 1 calc R U . . .
H39B H 0.840239 0.412927 0.522095 0.161 Uiso 1 1 calc R U . . .
H39C H 0.830105 0.420852 0.451966 0.161 Uiso 1 1 calc R U . . .
C47 C 1.1124(14) 0.4247(5) 0.1851(10) 0.120(4) Uani 1 1 d . U . . .
H47 H 1.076838 0.436396 0.157052 0.143 Uiso 1 1 calc R U . . .
C37 C 1.0103(10) 0.3953(5) 0.3638(8) 0.102(4) Uani 1 1 d D U . . .
H37A H 1.002955 0.404984 0.322962 0.153 Uiso 1 1 calc R U . . .
H37B H 1.014389 0.416743 0.391687 0.153 Uiso 1 1 calc R U . . .
H37C H 0.966014 0.379479 0.372880 0.153 Uiso 1 1 calc R U . . .
C48 C 1.0469(10) 0.3668(5) 0.1881(13) 0.157(7) Uani 1 1 d D U . . .
H48A H 1.015596 0.380734 0.215810 0.236 Uiso 1 1 calc R U . . .
H48B H 1.064213 0.342787 0.206414 0.236 Uiso 1 1 calc R U . . .
H48C H 1.015708 0.361616 0.151230 0.236 Uiso 1 1 calc R U . . .
C52 C 1.0618(12) 0.5007(5) 0.4247(8) 0.119(5) Uani 1 1 d D U . . .
H52A H 1.114371 0.503852 0.411782 0.179 Uiso 1 1 calc R U . . .
H52B H 1.060644 0.479427 0.452846 0.179 Uiso 1 1 calc R U . . .
H52C H 1.045588 0.523988 0.444279 0.179 Uiso 1 1 calc R U . . .
C54 C 1.2222(13) 0.6363(5) 0.2456(8) 0.113(6) Uani 1 1 d . U . . .
H54A H 1.278519 0.639376 0.249231 0.170 Uiso 1 1 calc R U . . .
H54B H 1.197549 0.661352 0.245232 0.170 Uiso 1 1 calc R U . . .
H54C H 1.207360 0.622883 0.208529 0.170 Uiso 1 1 calc R U . . .
C34 C 0.8183(11) 0.1770(6) 0.3989(10) 0.145(6) Uani 1 1 d D U . . .
H34A H 0.851299 0.191889 0.373803 0.217 Uiso 1 1 calc R U . . .
H34B H 0.795608 0.155717 0.375826 0.217 Uiso 1 1 calc R U . . .
H34C H 0.849361 0.167135 0.433400 0.217 Uiso 1 1 calc R U . . .
C40 C 0.7082(10) 0.3795(7) 0.4876(9) 0.137(6) Uani 1 1 d D U . . .
H40A H 0.681734 0.389923 0.451406 0.206 Uiso 1 1 calc R U . . .
H40B H 0.706932 0.398203 0.519820 0.206 Uiso 1 1 calc R U . . .
H40C H 0.682049 0.356231 0.499200 0.206 Uiso 1 1 calc R U . . .
C51 C 0.9297(13) 0.4872(7) 0.3840(11) 0.144(6) Uani 1 1 d . U . . .
H51A H 0.900243 0.510009 0.372082 0.217 Uiso 1 1 calc R U . . .
H51B H 0.924566 0.482351 0.426496 0.217 Uiso 1 1 calc R U . . .
H51C H 0.909743 0.465430 0.360736 0.217 Uiso 1 1 calc R U . . .
C44 C 1.0110(10) 0.5382(6) 0.1678(9) 0.111(4) Uani 1 1 d D U . . .
H44 H 1.028313 0.563409 0.175756 0.134 Uiso 1 1 calc R U . . .
C33 C 0.6786(9) 0.1860(6) 0.4268(10) 0.152(6) Uani 1 1 d D U . . .
H33A H 0.649214 0.203595 0.450537 0.228 Uiso 1 1 calc R U . . .
H33B H 0.682926 0.161388 0.447167 0.228 Uiso 1 1 calc R U . . .
H33C H 0.651839 0.182628 0.387528 0.228 Uiso 1 1 calc R U . . .
C45 C 0.8778(15) 0.5634(7) 0.1247(11) 0.147(7) Uani 1 1 d . U . . .
H45A H 0.882876 0.584336 0.153398 0.221 Uiso 1 1 calc R U . . .
H45B H 0.827496 0.551079 0.127662 0.221 Uiso 1 1 calc R U . . .
H45C H 0.881936 0.573286 0.084304 0.221 Uiso 1 1 calc R U . . .
C46 C 0.9129(16) 0.4956(7) 0.1209(13) 0.167(8) Uani 1 1 d . U . . .
H46A H 0.945947 0.484748 0.091370 0.250 Uiso 1 1 calc R U . . .
H46B H 0.859717 0.497542 0.103616 0.250 Uiso 1 1 calc R U . . .
H46C H 0.913950 0.479229 0.156136 0.250 Uiso 1 1 calc R U . . .
C43 C 1.2532(14) 0.4912(5) 0.0334(8) 0.120(5) Uani 1 1 d . U . . .
H43A H 1.209844 0.489668 0.003437 0.180 Uiso 1 1 calc R U . . .
H43B H 1.247733 0.471455 0.063518 0.180 Uiso 1 1 calc R U . . .
H43C H 1.301869 0.487510 0.014042 0.180 Uiso 1 1 calc R U . . .
C49 C 1.1925(15) 0.3660(6) 0.2016(13) 0.164(7) Uani 1 1 d . U . . .
H49A H 1.234121 0.384022 0.212230 0.246 Uiso 1 1 calc R U . . .
H49B H 1.209452 0.348389 0.171193 0.246 Uiso 1 1 calc R U . . .
H49C H 1.179761 0.351648 0.237060 0.246 Uiso 1 1 calc R U . . .
Mg2 Mg 0.4049(3) 0.33162(15) 0.3369(2) 0.0802(13) Uani 1 1 d D . . . .
O65 O 0.2888(7) 0.3217(4) 0.3482(5) 0.097(3) Uani 1 1 d . . . . .
H65A H 0.261822 0.322053 0.313332 0.146 Uiso 1 1 d R U . . .
H65B H 0.281366 0.298148 0.361375 0.146 Uiso 1 1 d R U . . .
O66 O 0.3779(10) 0.3762(4) 0.2754(7) 0.132(4) Uani 1 1 d . U . . .
O63 O 0.4085(7) 0.2945(4) 0.2632(6) 0.107(4) Uani 1 1 d G . . . .
H63A H 0.444251 0.278018 0.256306 0.160 Uiso 1 1 d DG U . . .
H63B H 0.371714 0.289792 0.236240 0.160 Uiso 1 1 d DG U . . .
O67 O 0.4289(8) 0.2881(4) 0.4079(7) 0.122(3) Uani 1 1 d D U . . .
O64 O 0.4009(15) 0.3724(5) 0.4092(8) 0.055(5) Uani 0.48(3) 1 d D U P A 1
H64A H 0.397858 0.360521 0.443643 0.083 Uiso 0.48(3) 1 d R U P A 1
H64B H 0.357664 0.385879 0.405827 0.083 Uiso 0.48(3) 1 d R U P A 1
N15 N 0.4439(12) 0.2277(6) 0.4262(9) 0.140(4) Uani 1 1 d D U . . .
N14 N 0.4188(13) 0.4336(6) 0.2370(10) 0.154(5) Uani 1 1 d D U . . .
C56 C 0.4229(16) 0.4071(6) 0.2742(12) 0.142(5) Uani 1 1 d D U . . .
H56 H 0.462526 0.409084 0.305050 0.170 Uiso 1 1 calc R U . . .
C59 C 0.4383(14) 0.2558(5) 0.3886(10) 0.136(4) Uani 1 1 d D U . . .
H59 H 0.441415 0.251445 0.347092 0.164 Uiso 1 1 calc R U . . .
C58 C 0.3586(18) 0.4320(8) 0.1881(13) 0.177(8) Uani 1 1 d . U . . .
H58A H 0.381377 0.439028 0.150767 0.265 Uiso 1 1 d R U . . .
H58B H 0.304717 0.440468 0.187027 0.265 Uiso 1 1 d R U . . .
H58C H 0.360577 0.404308 0.192857 0.265 Uiso 1 1 d R U . . .
C60 C 0.4347(17) 0.2397(8) 0.4897(12) 0.166(7) Uani 1 1 d . U . . .
H60A H 0.429062 0.267352 0.491948 0.249 Uiso 1 1 d R U . . .
H60B H 0.480732 0.231822 0.514028 0.249 Uiso 1 1 d R U . . .
H60C H 0.388872 0.227542 0.504778 0.249 Uiso 1 1 d R U . . .
C61 C 0.4591(18) 0.1871(7) 0.4152(13) 0.177(7) Uani 1 1 d . U . . .
H61A H 0.464825 0.173655 0.453386 0.266 Uiso 1 1 calc R U . . .
H61B H 0.506753 0.184570 0.394198 0.266 Uiso 1 1 calc R U . . .
H61C H 0.415818 0.176256 0.390897 0.266 Uiso 1 1 calc R U . . .
C57 C 0.4654(18) 0.4696(7) 0.2385(14) 0.203(9) Uani 1 1 d D U . . .
H57A H 0.430831 0.491070 0.229202 0.305 Uiso 1 1 d R U . . .
H57B H 0.504201 0.467970 0.208652 0.305 Uiso 1 1 d R U . . .
H57C H 0.491291 0.473240 0.278062 0.305 Uiso 1 1 d R U . . .
C63 C 1.2831(8) 0.4786(7) 0.3185(7) 0.156(4) Uani 1 1 d D U . . .
H63 H 1.273852 0.452096 0.314111 0.187 Uiso 1 1 calc R U . . .
C66 C 1.3309(16) 0.4482(7) 0.4120(10) 0.183(7) Uani 1 1 d D U . . .
H66A H 1.283030 0.439116 0.428192 0.275 Uiso 1 1 calc R U . . .
H66B H 1.367996 0.455110 0.444918 0.275 Uiso 1 1 calc R U . . .
H66C H 1.352962 0.428175 0.388066 0.275 Uiso 1 1 calc R U . . .
N16 N 1.3139(14) 0.4823(6) 0.3739(8) 0.176(5) Uani 1 1 d D U . . .
C62 C 1.313(2) 0.5176(7) 0.4109(12) 0.233(8) Uani 1 1 d D U . . .
H62A H 1.322253 0.536818 0.380433 0.349 Uiso 1 1 d R U . . .
H62B H 1.357243 0.517368 0.440453 0.349 Uiso 1 1 d R U . . .
H62C H 1.265983 0.523818 0.430553 0.349 Uiso 1 1 d R U . . .
O64A O 0.4447(18) 0.3662(5) 0.4184(7) 0.085(6) Uani 0.52(3) 1 d D U P A 2
H64C H 0.434506 0.393423 0.415453 0.127 Uiso 0.52(3) 1 d R U P A 2
H64D H 0.500389 0.366994 0.425988 0.127 Uiso 0.52(3) 1 d R U P A 2


_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
Mo2 O10 2.351(6) . ?
Mo2 O8 2.338(5) . ?
Mo2 O4 1.911(6) . ?
Mo2 O5 1.916(6) . ?
Mo2 O1 1.702(7) . ?
Mo2 O2 1.714(6) . ?
Mo1 O11 2.386(5) . ?
Mo1 O8 2.396(5) . ?
Mo1 O4 1.925(6) . ?
Mo1 O12 1.911(6) . ?
Mo1 O6 1.707(6) . ?
Mo1 O7 1.703(6) . ?
Mo9 O37 2.357(5) . ?
Mo9 O35 2.352(5) . ?
Mo9 O28 1.922(6) . ?
Mo9 O43 1.915(6) . ?
Mo9 O32 1.700(6) . ?
Mo9 O31 1.705(6) . ?
Mo12 O37 2.381(5) . ?
Mo12 O42 2.381(6) . ?
Mo12 O43 1.923(6) . ?
Mo12 O45 1.916(6) . ?
Mo12 O44 1.702(7) . ?
Mo12 O48 1.695(6) . ?
Mo8 O35 2.376(5) . ?
Mo8 O33 2.371(5) . ?
Mo8 O28 1.904(6) . ?
Mo8 O29 1.926(6) . ?
Mo8 O25 1.700(6) . ?
Mo8 O26 1.706(6) . ?
Mo11 O38 2.357(5) . ?
Mo11 O42 2.368(5) . ?
Mo11 O45 1.908(6) . ?
Mo11 O41 1.928(7) . ?
Mo11 O46 1.704(6) . ?
Mo11 O47 1.697(7) . ?
Mo7 O33 2.306(5) . ?
Mo7 O36 2.351(6) . ?
Mo7 O29 1.934(6) . ?
Mo7 O34 1.895(6) . ?
Mo7 O27 1.702(7) . ?
Mo7 O30 1.715(7) . ?
Mo3 O13 2.343(5) . ?
Mo3 O10 2.356(5) . ?
Mo3 O5 1.923(6) . ?
Mo3 O14 1.908(7) . ?
Mo3 O3 1.714(7) . ?
Mo3 O9 1.703(6) . ?
Mo10 O36 2.380(5) . ?
Mo10 O38 2.352(5) . ?
Mo10 O34 1.939(6) . ?
Mo10 O41 1.898(6) . ?
Mo10 O40 1.703(6) . ?
Mo10 O39 1.699(7) . ?
Mo6 O16 2.351(5) . ?
Mo6 O11 2.380(6) . ?
Mo6 O12 1.910(6) . ?
Mo6 O20 1.922(7) . ?
Mo6 O18 1.699(7) . ?
Mo6 O15 1.702(7) . ?
Mo4 O13 2.308(5) . ?
Mo4 O17 2.346(6) . ?
Mo4 O21 1.905(7) . ?
Mo4 O14 1.944(7) . ?
Mo4 O19 1.706(7) . ?
Mo4 O22 1.714(7) . ?
Mo5 O16 2.359(5) . ?
Mo5 O17 2.377(6) . ?
Mo5 O21 1.932(7) . ?
Mo5 O20 1.913(7) . ?
Mo5 O24 1.693(9) . ?
Mo5 O23 1.707(8) . ?
Al2 O37 1.894(6) . ?
Al2 O35 1.879(6) . ?
Al2 O33 1.899(6) . ?
Al2 O36 1.883(6) . ?
Al2 O38 1.891(6) . ?
Al2 O42 1.876(6) . ?
Al1 O13 1.907(6) . ?
Al1 O10 1.895(6) . ?
Al1 O16 1.887(6) . ?
Al1 O11 1.878(6) . ?
Al1 O8 1.892(6) . ?
Al1 O17 1.904(6) . ?
Mg1 O55 2.053(7) . ?
Mg1 N3 2.269(7) . ?
Mg1 N1 2.262(7) . ?
Mg1 O53 2.042(8) . ?
Mg1 O54 2.006(8) . ?
Mg1 O56 2.054(8) . ?
Mg3 O62 2.032(9) . ?
Mg3 O60 2.081(9) . ?
Mg3 O57 2.057(9) . ?
Mg3 O58 1.999(13) . ?
Mg3 O61 2.037(13) . ?
Mg3 O59 2.060(10) . ?
O37 C17 1.456(9) . ?
O35 C21 1.443(9) . ?
O13 C3 1.441(9) . ?
O10 C7 1.438(10) . ?
O16 C4 1.457(9) . ?
O11 C6 1.459(9) . ?
O8 C2 1.443(9) . ?
O33 C18 1.447(10) . ?
O36 C20 1.449(10) . ?
O38 C16 1.436(9) . ?
O17 C8 1.437(10) . ?
O42 C22 1.451(10) . ?
O55 C29 1.214(13) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N3 C15 1.478(10) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 C1 1.488(10) . ?
O53 C35 1.156(14) . ?
O30 Mg2 2.117(9) . ?
O54 C32 1.215(14) . ?
C15 C18 1.515(11) . ?
C15 C17 1.541(11) . ?
C15 C16 1.517(11) . ?
O56 C38 1.244(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C1 C3 1.517(11) . ?
C1 C2 1.527(11) . ?
C1 C4 1.522(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
N5 C29 1.327(13) . ?
N5 C30 1.416(15) . ?
N5 C31 1.428(16) . ?
O62 C53 1.229(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
O60 C50 1.233(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
O57 C41 1.215(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C19 1.545(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C19 1.518(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C5 1.520(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C5 1.547(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C5 1.543(12) . ?
C23 C19 1.545(12) . ?
C23 C28 1.402(14) . ?
C23 C24 1.395(14) . ?
C19 C20 1.547(12) . ?
C5 C9 1.537(12) . ?
N13 C53 1.274(15) . ?
N13 C55 1.438(15) . ?
N13 C54 1.40(2) . ?
C29 H29 0.9400 . ?
N6 C35 1.234(15) . ?
N6 C36 1.428(14) . ?
N6 C37 1.486(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C9 C11 1.380(14) . ?
C9 C10 1.350(14) . ?
C28 H28 0.9400 . ?
C28 C27 1.398(15) . ?
N2 O49 1.234(15) . ?
N2 C14 1.430(13) . ?
N2 O50 1.221(15) . ?
C24 H24 0.9400 . ?
C24 C25 1.397(14) . ?
C11 H11 0.9400 . ?
C11 C12 1.390(14) . ?
C26 C25 1.330(18) . ?
C26 C27 1.331(18) . ?
C26 N4 1.513(16) . ?
O52 N4 1.157(17) . ?
C25 H25 0.9400 . ?
C41 H41 0.9400 . ?
C41 N9 1.280(15) . ?
O58 C44 1.161(14) . ?
C32 H32 0.9400 . ?
C32 N8 1.273(18) . ?
C27 H27 0.9400 . ?
C12 H12 0.9400 . ?
C12 C14 1.391(16) . ?
C13 H13 0.9400 . ?
C13 C10 1.416(13) . ?
C13 C14 1.400(16) . ?
N4 O51 1.220(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
N7 C38 1.301(18) . ?
N7 C39 1.422(17) . ?
N7 C40 1.436(15) . ?
C35 H35 0.9400 . ?
C53 H53 0.9400 . ?
C10 H10 0.9400 . ?
N11 C47 1.242(19) . ?
N11 C48 1.4496(10) . ?
N11 C49 1.66(3) . ?
N9 C42 1.443(16) . ?
N9 C43 1.435(19) . ?
O61 C63 1.189(9) . ?
O59 C47 1.05(2) . ?
C50 H50 0.9400 . ?
C50 N12 1.306(19) . ?
N8 C34 1.464(9) . ?
N8 C33 1.448(9) . ?
C38 H38 0.9400 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
N10 C44 1.32(2) . ?
N10 C45 1.51(3) . ?
N10 C46 1.49(3) . ?
N12 C52 1.438(16) . ?
N12 C51 1.41(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C47 H47 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C44 H44 0.9400 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
Mg2 O65 2.052(12) . ?
Mg2 O66 2.104(15) . ?
Mg2 O63 2.094(12) . ?
Mg2 O67 2.211(15) . ?
Mg2 O64 2.151(15) . ?
Mg2 O64A 2.250(17) . ?
O65 H65A 0.8798 . ?
O65 H65B 0.8822 . ?
O66 C56 1.32(2) . ?
O63 H63A 0.8596 . ?
O63 H63B 0.8602 . ?
O67 C59 1.220(10) . ?
O64 H64A 0.8752 . ?
O64 H64B 0.8768 . ?
N15 C59 1.287(10) . ?
N15 C60 1.49(3) . ?
N15 C61 1.46(3) . ?
N14 C56 1.24(2) . ?
N14 C58 1.46(3) . ?
N14 C57 1.486(17) . ?
C56 H56 0.9400 . ?
C59 H59 0.9400 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9699 . ?
C60 H60A 0.9689 . ?
C60 H60B 0.9705 . ?
C60 H60C 0.9699 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C57 H57A 0.9701 . ?
C57 H57B 0.9701 . ?
C57 H57C 0.9697 . ?
C63 H63 0.9400 . ?
C63 N16 1.319(13) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C66 N16 1.478(15) . ?
N16 C62 1.482(16) . ?
C62 H62A 0.9697 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9703 . ?
O64A H64C 0.9650 . ?
O64A H64D 0.9603 . ?

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
O8 Mo2 O10 67.84(19) . . ?
O4 Mo2 O10 80.5(2) . . ?
O4 Mo2 O8 72.2(2) . . ?
O4 Mo2 O5 146.9(2) . . ?
O5 Mo2 O10 72.1(2) . . ?
O5 Mo2 O8 80.3(2) . . ?
O1 Mo2 O10 162.3(3) . . ?
O1 Mo2 O8 95.9(3) . . ?
O1 Mo2 O4 101.7(3) . . ?
O1 Mo2 O5 99.2(3) . . ?
O1 Mo2 O2 105.6(3) . . ?
O2 Mo2 O10 91.3(3) . . ?
O2 Mo2 O8 157.8(3) . . ?
O2 Mo2 O4 97.8(3) . . ?
O2 Mo2 O5 101.0(3) . . ?
O11 Mo1 O8 67.11(18) . . ?
O4 Mo1 O11 79.6(2) . . ?
O4 Mo1 O8 70.6(2) . . ?
O12 Mo1 O11 71.6(2) . . ?
O12 Mo1 O8 79.7(2) . . ?
O12 Mo1 O4 144.9(2) . . ?
O6 Mo1 O11 160.7(3) . . ?
O6 Mo1 O8 95.1(3) . . ?
O6 Mo1 O4 102.2(3) . . ?
O6 Mo1 O12 98.7(3) . . ?
O7 Mo1 O11 92.1(3) . . ?
O7 Mo1 O8 157.6(3) . . ?
O7 Mo1 O4 98.4(3) . . ?
O7 Mo1 O12 102.3(3) . . ?
O7 Mo1 O6 106.5(3) . . ?
O35 Mo9 O37 67.26(18) . . ?
O28 Mo9 O37 80.6(2) . . ?
O28 Mo9 O35 71.8(2) . . ?
O43 Mo9 O37 71.8(2) . . ?
O43 Mo9 O35 80.5(2) . . ?
O43 Mo9 O28 146.7(2) . . ?
O32 Mo9 O37 95.1(3) . . ?
O32 Mo9 O35 161.0(3) . . ?
O32 Mo9 O28 99.2(3) . . ?
O32 Mo9 O43 101.5(3) . . ?
O32 Mo9 O31 105.8(3) . . ?
O31 Mo9 O37 158.2(3) . . ?
O31 Mo9 O35 92.6(3) . . ?
O31 Mo9 O28 101.7(3) . . ?
O31 Mo9 O43 97.5(3) . . ?
O42 Mo12 O37 67.26(18) . . ?
O43 Mo12 O37 71.1(2) . . ?
O43 Mo12 O42 80.1(2) . . ?
O45 Mo12 O37 79.9(2) . . ?
O45 Mo12 O42 71.4(2) . . ?
O45 Mo12 O43 145.4(3) . . ?
O44 Mo12 O37 96.0(2) . . ?
O44 Mo12 O42 161.6(2) . . ?
O44 Mo12 O43 102.4(3) . . ?
O44 Mo12 O45 99.0(3) . . ?
O48 Mo12 O37 157.1(3) . . ?
O48 Mo12 O42 91.2(3) . . ?
O48 Mo12 O43 98.3(3) . . ?
O48 Mo12 O45 101.4(3) . . ?
O48 Mo12 O44 106.3(3) . . ?
O33 Mo8 O35 66.55(18) . . ?
O28 Mo8 O35 71.5(2) . . ?
O28 Mo8 O33 80.7(2) . . ?
O28 Mo8 O29 145.8(2) . . ?
O29 Mo8 O35 79.9(2) . . ?
O29 Mo8 O33 70.8(2) . . ?
O25 Mo8 O35 159.0(3) . . ?
O25 Mo8 O33 93.9(3) . . ?
O25 Mo8 O28 99.0(3) . . ?
O25 Mo8 O29 101.4(3) . . ?
O25 Mo8 O26 105.8(3) . . ?
O26 Mo8 O35 94.6(3) . . ?
O26 Mo8 O33 159.2(3) . . ?
O26 Mo8 O28 102.4(3) . . ?
O26 Mo8 O29 98.1(3) . . ?
O38 Mo11 O42 66.92(18) . . ?
O45 Mo11 O38 79.8(2) . . ?
O45 Mo11 O42 71.8(2) . . ?
O45 Mo11 O41 146.2(2) . . ?
O41 Mo11 O38 71.7(2) . . ?
O41 Mo11 O42 80.4(2) . . ?
O46 Mo11 O38 94.7(3) . . ?
O46 Mo11 O42 160.2(3) . . ?
O46 Mo11 O45 98.8(3) . . ?
O46 Mo11 O41 101.2(3) . . ?
O47 Mo11 O38 158.4(3) . . ?
O47 Mo11 O42 92.9(3) . . ?
O47 Mo11 O45 101.8(3) . . ?
O47 Mo11 O41 98.4(3) . . ?
O47 Mo11 O46 106.3(3) . . ?
O33 Mo7 O36 67.81(18) . . ?
O29 Mo7 O33 72.1(2) . . ?
O29 Mo7 O36 80.4(2) . . ?
O34 Mo7 O33 81.2(2) . . ?
O34 Mo7 O36 72.6(2) . . ?
O34 Mo7 O29 147.6(3) . . ?
O27 Mo7 O33 94.4(3) . . ?
O27 Mo7 O36 160.9(3) . . ?
O27 Mo7 O29 101.2(3) . . ?
O27 Mo7 O34 98.7(3) . . ?
O27 Mo7 O30 106.6(3) . . ?
O30 Mo7 O33 157.7(3) . . ?
O30 Mo7 O36 92.0(3) . . ?
O30 Mo7 O29 96.0(3) . . ?
O30 Mo7 O34 102.4(3) . . ?
O13 Mo3 O10 67.31(18) . . ?
O5 Mo3 O13 80.6(2) . . ?
O5 Mo3 O10 71.8(2) . . ?
O14 Mo3 O13 71.2(2) . . ?
O14 Mo3 O10 80.3(2) . . ?
O14 Mo3 O5 146.3(3) . . ?
O3 Mo3 O13 159.5(3) . . ?
O3 Mo3 O10 93.7(3) . . ?
O3 Mo3 O5 101.6(3) . . ?
O3 Mo3 O14 98.8(3) . . ?
O9 Mo3 O13 94.3(3) . . ?
O9 Mo3 O10 160.0(3) . . ?
O9 Mo3 O5 98.4(3) . . ?
O9 Mo3 O14 101.7(3) . . ?
O9 Mo3 O3 105.5(3) . . ?
O38 Mo10 O36 66.85(19) . . ?
O34 Mo10 O36 71.2(2) . . ?
O34 Mo10 O38 79.5(2) . . ?
O41 Mo10 O36 80.7(2) . . ?
O41 Mo10 O38 72.3(2) . . ?
O41 Mo10 O34 146.2(2) . . ?
O40 Mo10 O36 157.5(3) . . ?
O40 Mo10 O38 92.7(3) . . ?
O40 Mo10 O34 96.7(3) . . ?
O40 Mo10 O41 102.7(3) . . ?
O39 Mo10 O36 94.2(3) . . ?
O39 Mo10 O38 160.2(3) . . ?
O39 Mo10 O34 100.3(3) . . ?
O39 Mo10 O41 100.2(3) . . ?
O39 Mo10 O40 106.9(3) . . ?
O16 Mo6 O11 67.14(18) . . ?
O12 Mo6 O16 80.2(2) . . ?
O12 Mo6 O11 71.8(2) . . ?
O12 Mo6 O20 146.5(3) . . ?
O20 Mo6 O16 72.4(2) . . ?
O20 Mo6 O11 79.8(2) . . ?
O18 Mo6 O16 92.3(3) . . ?
O18 Mo6 O11 158.0(3) . . ?
O18 Mo6 O12 97.9(3) . . ?
O18 Mo6 O20 102.1(3) . . ?
O18 Mo6 O15 106.3(3) . . ?
O15 Mo6 O16 160.6(3) . . ?
O15 Mo6 O11 95.0(3) . . ?
O15 Mo6 O12 101.9(3) . . ?
O15 Mo6 O20 97.9(3) . . ?
O13 Mo4 O17 68.28(18) . . ?
O21 Mo4 O13 81.7(2) . . ?
O21 Mo4 O17 72.6(2) . . ?
O21 Mo4 O14 147.4(3) . . ?
O14 Mo4 O13 71.4(2) . . ?
O14 Mo4 O17 80.4(2) . . ?
O19 Mo4 O13 94.0(3) . . ?
O19 Mo4 O17 160.8(3) . . ?
O19 Mo4 O21 98.3(3) . . ?
O19 Mo4 O14 101.5(3) . . ?
O19 Mo4 O22 106.2(4) . . ?
O22 Mo4 O13 158.5(3) . . ?
O22 Mo4 O17 92.4(3) . . ?
O22 Mo4 O21 102.0(4) . . ?
O22 Mo4 O14 96.9(3) . . ?
O16 Mo5 O17 67.34(18) . . ?
O21 Mo5 O16 79.6(2) . . ?
O21 Mo5 O17 71.4(2) . . ?
O20 Mo5 O16 72.3(2) . . ?
O20 Mo5 O17 80.7(2) . . ?
O20 Mo5 O21 146.3(3) . . ?
O24 Mo5 O16 94.4(3) . . ?
O24 Mo5 O17 160.3(3) . . ?
O24 Mo5 O21 98.9(3) . . ?
O24 Mo5 O20 101.4(3) . . ?
O24 Mo5 O23 105.8(4) . . ?
O23 Mo5 O16 159.3(4) . . ?
O23 Mo5 O17 93.0(4) . . ?
O23 Mo5 O21 101.0(4) . . ?
O23 Mo5 O20 99.0(3) . . ?
O37 Al2 O33 92.4(2) . . ?
O35 Al2 O37 87.5(2) . . ?
O35 Al2 O33 87.1(2) . . ?
O35 Al2 O36 92.6(3) . . ?
O35 Al2 O38 179.7(3) . . ?
O36 Al2 O37 179.1(3) . . ?
O36 Al2 O33 86.8(3) . . ?
O36 Al2 O38 87.4(2) . . ?
O38 Al2 O37 92.5(2) . . ?
O38 Al2 O33 92.6(2) . . ?
O42 Al2 O37 88.8(2) . . ?
O42 Al2 O35 92.8(2) . . ?
O42 Al2 O33 178.9(3) . . ?
O42 Al2 O36 92.1(3) . . ?
O42 Al2 O38 87.5(2) . . ?
O10 Al1 O13 86.5(2) . . ?
O10 Al1 O17 92.3(3) . . ?
O16 Al1 O13 92.8(2) . . ?
O16 Al1 O10 179.3(3) . . ?
O16 Al1 O8 92.6(2) . . ?
O16 Al1 O17 87.7(3) . . ?
O11 Al1 O13 178.3(3) . . ?
O11 Al1 O10 92.7(2) . . ?
O11 Al1 O16 88.0(2) . . ?
O11 Al1 O8 89.0(2) . . ?
O11 Al1 O17 92.0(3) . . ?
O8 Al1 O13 92.4(2) . . ?
O8 Al1 O10 87.4(2) . . ?
O8 Al1 O17 178.9(3) . . ?
O17 Al1 O13 86.6(2) . . ?
O55 Mg1 N3 86.7(3) . . ?
O55 Mg1 N1 87.1(3) . . ?
O55 Mg1 O56 172.6(3) . . ?
N1 Mg1 N3 171.2(3) . . ?
O53 Mg1 O55 89.6(4) . . ?
O53 Mg1 N3 85.4(3) . . ?
O53 Mg1 N1 100.8(3) . . ?
O53 Mg1 O56 88.5(4) . . ?
O54 Mg1 O55 90.0(4) . . ?
O54 Mg1 N3 90.1(3) . . ?
O54 Mg1 N1 83.7(3) . . ?
O54 Mg1 O53 175.6(3) . . ?
O54 Mg1 O56 92.4(4) . . ?
O56 Mg1 N3 100.3(3) . . ?
O56 Mg1 N1 86.2(3) . . ?
O62 Mg3 O60 91.0(4) . . ?
O62 Mg3 O57 90.5(4) . . ?
O62 Mg3 O61 88.0(6) . . ?
O62 Mg3 O59 178.2(6) . . ?
O57 Mg3 O60 178.1(4) . . ?
O57 Mg3 O59 89.3(4) . . ?
O58 Mg3 O62 93.5(5) . . ?
O58 Mg3 O60 90.2(5) . . ?
O58 Mg3 O57 90.8(5) . . ?
O58 Mg3 O61 178.3(6) . . ?
O58 Mg3 O59 88.3(6) . . ?
O61 Mg3 O60 89.0(5) . . ?
O61 Mg3 O57 89.9(5) . . ?
O61 Mg3 O59 90.1(6) . . ?
O59 Mg3 O60 89.1(5) . . ?
Mo9 O37 Mo12 89.80(17) . . ?
Al2 O37 Mo9 102.3(2) . . ?
Al2 O37 Mo12 101.7(2) . . ?
C17 O37 Mo9 119.2(4) . . ?
C17 O37 Mo12 120.3(4) . . ?
C17 O37 Al2 118.4(4) . . ?
Mo9 O35 Mo8 89.50(18) . . ?
Al2 O35 Mo9 102.9(2) . . ?
Al2 O35 Mo8 103.4(2) . . ?
C21 O35 Mo9 118.0(5) . . ?
C21 O35 Mo8 118.7(5) . . ?
C21 O35 Al2 119.3(5) . . ?
Mo4 O13 Mo3 91.49(19) . . ?
Al1 O13 Mo3 103.2(2) . . ?
Al1 O13 Mo4 103.2(2) . . ?
C3 O13 Mo3 119.3(5) . . ?
C3 O13 Mo4 117.4(4) . . ?
C3 O13 Al1 118.0(5) . . ?
Mo2 O10 Mo3 89.86(18) . . ?
Al1 O10 Mo2 102.1(2) . . ?
Al1 O10 Mo3 103.0(2) . . ?
C7 O10 Mo2 118.2(5) . . ?
C7 O10 Mo3 119.6(5) . . ?
C7 O10 Al1 119.0(5) . . ?
Mo6 O16 Mo5 89.31(18) . . ?
Al1 O16 Mo6 102.8(2) . . ?
Al1 O16 Mo5 103.1(2) . . ?
C4 O16 Mo6 119.5(5) . . ?
C4 O16 Mo5 118.2(4) . . ?
C4 O16 Al1 118.9(5) . . ?
Mo6 O11 Mo1 88.64(19) . . ?
Al1 O11 Mo1 102.3(2) . . ?
Al1 O11 Mo6 102.0(2) . . ?
C6 O11 Mo1 119.9(5) . . ?
C6 O11 Mo6 120.1(5) . . ?
C6 O11 Al1 118.6(5) . . ?
Mo2 O8 Mo1 89.79(17) . . ?
Al1 O8 Mo2 102.7(2) . . ?
Al1 O8 Mo1 101.5(2) . . ?
C2 O8 Mo2 119.1(4) . . ?
C2 O8 Mo1 120.3(4) . . ?
C2 O8 Al1 118.4(4) . . ?
Mo7 O33 Mo8 91.06(19) . . ?
Al2 O33 Mo8 102.9(2) . . ?
Al2 O33 Mo7 103.3(2) . . ?
C18 O33 Mo8 119.6(4) . . ?
C18 O33 Mo7 117.3(4) . . ?
C18 O33 Al2 118.2(5) . . ?
Mo7 O36 Mo10 89.42(19) . . ?
Al2 O36 Mo7 102.2(2) . . ?
Al2 O36 Mo10 102.5(2) . . ?
C20 O36 Mo7 119.0(5) . . ?
C20 O36 Mo10 118.9(5) . . ?
C20 O36 Al2 119.6(5) . . ?
Mo10 O38 Mo11 89.56(18) . . ?
Al2 O38 Mo11 102.8(2) . . ?
Al2 O38 Mo10 103.3(2) . . ?
C16 O38 Mo11 119.1(4) . . ?
C16 O38 Mo10 118.8(4) . . ?
C16 O38 Al2 118.6(4) . . ?
Mo4 O17 Mo5 89.67(19) . . ?
Al1 O17 Mo4 101.9(2) . . ?
Al1 O17 Mo5 101.9(3) . . ?
C8 O17 Mo4 119.4(5) . . ?
C8 O17 Mo5 120.0(5) . . ?
C8 O17 Al1 118.8(5) . . ?
Mo8 O28 Mo9 121.0(3) . . ?
Mo11 O42 Mo12 88.97(19) . . ?
Al2 O42 Mo12 102.3(2) . . ?
Al2 O42 Mo11 102.8(2) . . ?
C22 O42 Mo12 118.8(5) . . ?
C22 O42 Mo11 119.8(5) . . ?
C22 O42 Al2 118.9(5) . . ?
Mo2 O4 Mo1 121.1(3) . . ?
Mo2 O5 Mo3 120.0(3) . . ?
Mo9 O43 Mo12 121.2(3) . . ?
Mo6 O12 Mo1 121.3(3) . . ?
Mo8 O29 Mo7 119.7(3) . . ?
Mo11 O45 Mo12 120.9(3) . . ?
Mo7 O34 Mo10 120.4(3) . . ?
Mo4 O21 Mo5 120.5(3) . . ?
Mo3 O14 Mo4 119.7(3) . . ?
Mo5 O20 Mo6 119.4(3) . . ?
Mo10 O41 Mo11 120.2(3) . . ?
C29 O55 Mg1 136.5(8) . . ?
Mg1 N3 H3A 104.8 . . ?
Mg1 N3 H3B 104.8 . . ?
H3A N3 H3B 105.8 . . ?
C15 N3 Mg1 130.0(5) . . ?
C15 N3 H3A 104.8 . . ?
C15 N3 H3B 104.8 . . ?
Mg1 N1 H1A 104.8 . . ?
Mg1 N1 H1B 104.8 . . ?
H1A N1 H1B 105.8 . . ?
C1 N1 Mg1 129.8(5) . . ?
C1 N1 H1A 104.8 . . ?
C1 N1 H1B 104.8 . . ?
C35 O53 Mg1 175.3(8) . . ?
Mo7 O30 Mg2 139.6(4) . . ?
C32 O54 Mg1 159.1(11) . . ?
N3 C15 C18 105.7(6) . . ?
N3 C15 C17 109.2(6) . . ?
N3 C15 C16 108.2(6) . . ?
C18 C15 C17 110.8(7) . . ?
C18 C15 C16 111.9(7) . . ?
C16 C15 C17 110.9(6) . . ?
C38 O56 Mg1 142.6(11) . . ?
O33 C18 C15 112.9(6) . . ?
O33 C18 H18A 109.0 . . ?
O33 C18 H18B 109.0 . . ?
C15 C18 H18A 109.0 . . ?
C15 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N1 C1 C3 105.4(6) . . ?
N1 C1 C2 109.8(6) . . ?
N1 C1 C4 105.4(6) . . ?
C3 C1 C2 111.9(7) . . ?
C3 C1 C4 111.8(7) . . ?
C4 C1 C2 112.2(7) . . ?
O37 C17 C15 112.2(6) . . ?
O37 C17 H17A 109.2 . . ?
O37 C17 H17B 109.2 . . ?
C15 C17 H17A 109.2 . . ?
C15 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O13 C3 C1 112.4(6) . . ?
O13 C3 H3C 109.1 . . ?
O13 C3 H3D 109.1 . . ?
C1 C3 H3C 109.1 . . ?
C1 C3 H3D 109.1 . . ?
H3C C3 H3D 107.9 . . ?
C29 N5 C30 119.6(11) . . ?
C29 N5 C31 121.2(11) . . ?
C30 N5 C31 119.1(10) . . ?
C53 O62 Mg3 131.8(9) . . ?
O38 C16 C15 113.1(6) . . ?
O38 C16 H16A 109.0 . . ?
O38 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C50 O60 Mg3 130.0(11) . . ?
O8 C2 C1 112.0(6) . . ?
O8 C2 H2A 109.2 . . ?
O8 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C41 O57 Mg3 134.1(9) . . ?
O35 C21 H21A 109.2 . . ?
O35 C21 H21B 109.2 . . ?
O35 C21 C19 112.2(7) . . ?
H21A C21 H21B 107.9 . . ?
C19 C21 H21A 109.2 . . ?
C19 C21 H21B 109.2 . . ?
O16 C4 C1 111.1(6) . . ?
O16 C4 H4A 109.4 . . ?
O16 C4 H4B 109.4 . . ?
C1 C4 H4A 109.4 . . ?
C1 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O42 C22 H22A 109.1 . . ?
O42 C22 H22B 109.1 . . ?
O42 C22 C19 112.7(7) . . ?
H22A C22 H22B 107.8 . . ?
C19 C22 H22A 109.1 . . ?
C19 C22 H22B 109.1 . . ?
O11 C6 H6A 108.9 . . ?
O11 C6 H6B 108.9 . . ?
O11 C6 C5 113.5(6) . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
O17 C8 H8A 108.9 . . ?
O17 C8 H8B 108.9 . . ?
O17 C8 C5 113.2(7) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
O10 C7 H7A 109.0 . . ?
O10 C7 H7B 109.0 . . ?
O10 C7 C5 113.1(7) . . ?
H7A C7 H7B 107.8 . . ?
C5 C7 H7A 109.0 . . ?
C5 C7 H7B 109.0 . . ?
C28 C23 C19 123.3(9) . . ?
C24 C23 C19 119.5(8) . . ?
C24 C23 C28 117.2(9) . . ?
C21 C19 C23 106.5(7) . . ?
C21 C19 C20 111.4(7) . . ?
C22 C19 C21 110.2(7) . . ?
C22 C19 C23 111.0(7) . . ?
C22 C19 C20 111.3(7) . . ?
C23 C19 C20 106.4(7) . . ?
C6 C5 C8 109.6(7) . . ?
C6 C5 C7 110.1(7) . . ?
C6 C5 C9 111.4(7) . . ?
C7 C5 C8 111.4(7) . . ?
C9 C5 C8 106.7(7) . . ?
C9 C5 C7 107.5(7) . . ?
C53 N13 C55 127.2(12) . . ?
C53 N13 C54 118.6(13) . . ?
C54 N13 C55 112.6(12) . . ?
O55 C29 N5 125.7(11) . . ?
O55 C29 H29 117.2 . . ?
N5 C29 H29 117.2 . . ?
C35 N6 C36 137.2(14) . . ?
C35 N6 C37 114.3(13) . . ?
C36 N6 C37 106.8(13) . . ?
O36 C20 C19 111.6(7) . . ?
O36 C20 H20A 109.3 . . ?
O36 C20 H20B 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C11 C9 C5 119.2(8) . . ?
C10 C9 C5 120.3(9) . . ?
C10 C9 C11 120.5(9) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.1(11) . . ?
C27 C28 H28 119.4 . . ?
O49 N2 C14 118.5(11) . . ?
O50 N2 O49 119.9(10) . . ?
O50 N2 C14 121.2(12) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(10) . . ?
C25 C24 H24 119.9 . . ?
C9 C11 H11 118.9 . . ?
C9 C11 C12 122.1(10) . . ?
C12 C11 H11 118.9 . . ?
C25 C26 C27 123.8(12) . . ?
C25 C26 N4 116.9(13) . . ?
C27 C26 N4 119.3(13) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(11) . . ?
C26 C25 H25 120.2 . . ?
O57 C41 H41 116.8 . . ?
O57 C41 N9 126.4(13) . . ?
N9 C41 H41 116.8 . . ?
C44 O58 Mg3 142.5(15) . . ?
O54 C32 H32 117.7 . . ?
O54 C32 N8 124.6(17) . . ?
N8 C32 H32 117.7 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.3(12) . . ?
C26 C27 H27 120.8 . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C14 117.3(11) . . ?
C14 C12 H12 121.4 . . ?
C10 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C14 C13 C10 118.4(10) . . ?
O52 N4 C26 119.6(14) . . ?
O52 N4 O51 126.0(13) . . ?
O51 N4 C26 114.0(13) . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 N7 C39 124.5(14) . . ?
C38 N7 C40 117.4(15) . . ?
C39 N7 C40 117.2(15) . . ?
O53 C35 N6 140.6(17) . . ?
O53 C35 H35 109.7 . . ?
N6 C35 H35 109.7 . . ?
O62 C53 N13 129.7(13) . . ?
O62 C53 H53 115.1 . . ?
N13 C53 H53 115.1 . . ?
C9 C10 C13 120.2(10) . . ?
C9 C10 H10 119.9 . . ?
C13 C10 H10 119.9 . . ?
C47 N11 C48 118.2(18) . . ?
C47 N11 C49 116.8(18) . . ?
C48 N11 C49 106.8(16) . . ?
C41 N9 C42 124.7(12) . . ?
C41 N9 C43 119.5(13) . . ?
C43 N9 C42 115.6(13) . . ?
C12 C14 N2 120.5(11) . . ?
C12 C14 C13 121.6(10) . . ?
C13 C14 N2 117.8(11) . . ?
C63 O61 Mg3 136.7(10) . . ?
C47 O59 Mg3 145.8(16) . . ?
O60 C50 H50 118.2 . . ?
O60 C50 N12 123.7(19) . . ?
N12 C50 H50 118.2 . . ?
C32 N8 C34 111.1(15) . . ?
C32 N8 C33 127.4(16) . . ?
C33 N8 C34 120.7(13) . . ?
O56 C38 N7 122.5(16) . . ?
O56 C38 H38 118.8 . . ?
N7 C38 H38 118.8 . . ?
N13 C55 H55A 109.5 . . ?
N13 C55 H55B 109.5 . . ?
N13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 N10 C45 131.0(18) . . ?
C44 N10 C46 120(2) . . ?
C46 N10 C45 109.0(18) . . ?
C50 N12 C52 119.9(17) . . ?
C50 N12 C51 123(2) . . ?
C51 N12 C52 117.2(17) . . ?
N9 C42 H42A 109.5 . . ?
N9 C42 H42B 109.5 . . ?
N9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C39 H39A 109.5 . . ?
N7 C39 H39B 109.5 . . ?
N7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C47 H47 108.9 . . ?
O59 C47 N11 142(3) . . ?
O59 C47 H47 108.9 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C48 H48A 109.5 . . ?
N11 C48 H48B 109.5 . . ?
N11 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N12 C52 H52A 109.5 . . ?
N12 C52 H52B 109.5 . . ?
N12 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N13 C54 H54A 109.5 . . ?
N13 C54 H54B 109.5 . . ?
N13 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N12 C51 H51A 109.5 . . ?
N12 C51 H51B 109.5 . . ?
N12 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O58 C44 N10 127(2) . . ?
O58 C44 H44 116.6 . . ?
N10 C44 H44 116.6 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 H46A 109.5 . . ?
N10 C46 H46B 109.5 . . ?
N10 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C43 H43A 109.5 . . ?
N9 C43 H43B 109.5 . . ?
N9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C49 H49A 109.5 . . ?
N11 C49 H49B 109.5 . . ?
N11 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O30 Mg2 O67 89.5(5) . . ?
O30 Mg2 O64 92.0(7) . . ?
O30 Mg2 O64A 74.1(8) . . ?
O65 Mg2 O30 175.8(5) . . ?
O65 Mg2 O66 91.6(6) . . ?
O65 Mg2 O63 93.8(5) . . ?
O65 Mg2 O67 86.4(5) . . ?
O65 Mg2 O64 86.9(7) . . ?
O65 Mg2 O64A 104.0(8) . . ?
O66 Mg2 O30 92.4(5) . . ?
O66 Mg2 O67 174.8(6) . . ?
O66 Mg2 O64 89.0(8) . . ?
O66 Mg2 O64A 100.0(7) . . ?
O63 Mg2 O30 87.6(4) . . ?
O63 Mg2 O66 87.9(6) . . ?
O63 Mg2 O67 97.0(6) . . ?
O63 Mg2 O64 176.8(8) . . ?
O63 Mg2 O64A 160.3(9) . . ?
O67 Mg2 O64A 76.0(7) . . ?
O64 Mg2 O67 86.1(7) . . ?
Mg2 O65 H65A 110.6 . . ?
Mg2 O65 H65B 111.0 . . ?
H65A O65 H65B 103.2 . . ?
C56 O66 Mg2 120.5(17) . . ?
Mg2 O63 H63A 127.4 . . ?
Mg2 O63 H63B 127.5 . . ?
H63A O63 H63B 104.5 . . ?
C59 O67 Mg2 113.9(14) . . ?
Mg2 O64 H64A 110.3 . . ?
Mg2 O64 H64B 110.7 . . ?
H64A O64 H64B 103.6 . . ?
C59 N15 C60 113(2) . . ?
C59 N15 C61 129(2) . . ?
C61 N15 C60 117(2) . . ?
C56 N14 C58 119(2) . . ?
C56 N14 C57 127(2) . . ?
C58 N14 C57 114(2) . . ?
O66 C56 H56 116.2 . . ?
N14 C56 O66 128(3) . . ?
N14 C56 H56 116.2 . . ?
O67 C59 N15 119(2) . . ?
O67 C59 H59 120.7 . . ?
N15 C59 H59 120.7 . . ?
N14 C58 H58A 109.0 . . ?
N14 C58 H58B 129.7 . . ?
N14 C58 H58C 86.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N15 C60 H60A 110.1 . . ?
N15 C60 H60B 108.6 . . ?
N15 C60 H60C 109.7 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.4 . . ?
H60B C60 H60C 109.4 . . ?
N15 C61 H61A 109.5 . . ?
N15 C61 H61B 109.5 . . ?
N15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N14 C57 H57A 108.9 . . ?
N14 C57 H57B 109.0 . . ?
N14 C57 H57C 110.4 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O61 C63 H63 104.4 . . ?
O61 C63 N16 151(2) . . ?
N16 C63 H63 104.4 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
C63 N16 C66 120.8(16) . . ?
C63 N16 C62 125.8(16) . . ?
C66 N16 C62 110.9(13) . . ?
N16 C62 H62A 100.3 . . ?
N16 C62 H62B 109.8 . . ?
N16 C62 H62C 117.9 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.4 . . ?
Mg2 O64A H64C 115.2 . . ?
Mg2 O64A H64D 114.0 . . ?
H64C O64A H64D 99.2 . . ?

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
Mo2 O10 C7 C5 -127.7(6) . . . . ?
Mo2 O8 C2 C1 -126.4(6) . . . . ?
Mo1 O11 C6 C5 125.2(6) . . . . ?
Mo1 O8 C2 C1 124.9(6) . . . . ?
Mo9 O37 C17 C15 -127.0(5) . . . . ?
Mo9 O35 C21 C19 -127.7(6) . . . . ?
Mo12 O37 C17 C15 124.2(5) . . . . ?
Mo12 O42 C22 C19 126.5(6) . . . . ?
Mo8 O35 C21 C19 126.0(6) . . . . ?
Mo8 O33 C18 C15 125.5(6) . . . . ?
Mo11 O38 C16 C15 -128.0(5) . . . . ?
Mo11 O42 C22 C19 -126.5(6) . . . . ?
Mo7 O33 C18 C15 -126.0(6) . . . . ?
Mo7 O36 C20 C19 -126.9(6) . . . . ?
Mo3 O13 C3 C1 125.0(6) . . . . ?
Mo3 O10 C7 C5 124.7(6) . . . . ?
Mo10 O36 C20 C19 126.1(6) . . . . ?
Mo10 O38 C16 C15 124.8(6) . . . . ?
Mo6 O16 C4 C1 -127.0(6) . . . . ?
Mo6 O11 C6 C5 -127.3(6) . . . . ?
Mo4 O13 C3 C1 -126.0(6) . . . . ?
Mo4 O17 C8 C5 -126.1(6) . . . . ?
Mo5 O16 C4 C1 126.3(6) . . . . ?
Mo5 O17 C8 C5 125.4(6) . . . . ?
Al2 O37 C17 C15 -1.5(8) . . . . ?
Al2 O35 C21 C19 -1.6(9) . . . . ?
Al2 O33 C18 C15 -1.2(8) . . . . ?
Al2 O36 C20 C19 -0.6(9) . . . . ?
Al2 O38 C16 C15 -1.8(8) . . . . ?
Al2 O42 C22 C19 1.0(9) . . . . ?
Al1 O13 C3 C1 -1.4(8) . . . . ?
Al1 O10 C7 C5 -3.1(9) . . . . ?
Al1 O16 C4 C1 0.1(8) . . . . ?
Al1 O11 C6 C5 -1.2(9) . . . . ?
Al1 O8 C2 C1 -0.5(8) . . . . ?
Al1 O17 C8 C5 -0.6(10) . . . . ?
Mg1 O55 C29 N5 153.7(8) . . . . ?
Mg1 N3 C15 C18 -56.4(8) . . . . ?
Mg1 N3 C15 C17 -175.5(5) . . . . ?
Mg1 N3 C15 C16 63.7(8) . . . . ?
Mg1 N1 C1 C3 -55.0(9) . . . . ?
Mg1 N1 C1 C2 -175.7(5) . . . . ?
Mg1 N1 C1 C4 63.3(9) . . . . ?
Mg1 O54 C32 N8 151.3(19) . . . . ?
Mg1 O56 C38 N7 157.8(11) . . . . ?
Mg3 O62 C53 N13 171.1(12) . . . . ?
Mg3 O60 C50 N12 -178.0(10) . . . . ?
Mg3 O57 C41 N9 -167.4(12) . . . . ?
Mg3 O58 C44 N10 178.9(14) . . . . ?
Mg3 O61 C63 N16 -105(4) . . . . ?
Mg3 O59 C47 N11 162(2) . . . . ?
O37 Al2 O35 Mo9 -0.7(2) . . . . ?
O37 Al2 O35 Mo8 91.9(2) . . . . ?
O37 Al2 O35 C21 -133.6(6) . . . . ?
O37 Al2 O33 Mo8 -86.8(2) . . . . ?
O37 Al2 O33 Mo7 179.0(2) . . . . ?
O37 Al2 O33 C18 47.6(5) . . . . ?
O37 Al2 O38 Mo11 88.0(2) . . . . ?
O37 Al2 O38 Mo10 -179.4(2) . . . . ?
O37 Al2 O38 C16 -45.6(5) . . . . ?
O37 Al2 O42 Mo12 -0.2(2) . . . . ?
O37 Al2 O42 Mo11 -92.0(2) . . . . ?
O37 Al2 O42 C22 132.9(6) . . . . ?
O35 Al2 O37 Mo9 0.7(2) . . . . ?
O35 Al2 O37 Mo12 93.1(2) . . . . ?
O35 Al2 O37 C17 -132.6(5) . . . . ?
O35 Al2 O33 Mo8 0.6(2) . . . . ?
O35 Al2 O33 Mo7 -93.7(2) . . . . ?
O35 Al2 O33 C18 134.9(5) . . . . ?
O35 Al2 O36 Mo7 87.8(2) . . . . ?
O35 Al2 O36 Mo10 180.0(2) . . . . ?
O35 Al2 O36 C20 -46.0(6) . . . . ?
O35 Al2 O42 Mo12 -87.6(2) . . . . ?
O35 Al2 O42 Mo11 -179.4(2) . . . . ?
O35 Al2 O42 C22 45.5(6) . . . . ?
O35 C21 C19 C22 63.1(9) . . . . ?
O35 C21 C19 C23 -176.5(7) . . . . ?
O35 C21 C19 C20 -60.9(9) . . . . ?
O13 Al1 O10 Mo2 -93.5(2) . . . . ?
O13 Al1 O10 Mo3 -0.8(2) . . . . ?
O13 Al1 O10 C7 134.4(6) . . . . ?
O13 Al1 O16 Mo6 -179.4(2) . . . . ?
O13 Al1 O16 Mo5 -87.1(2) . . . . ?
O13 Al1 O16 C4 46.0(5) . . . . ?
O13 Al1 O8 Mo2 87.3(2) . . . . ?
O13 Al1 O8 Mo1 179.7(2) . . . . ?
O13 Al1 O8 C2 -46.2(5) . . . . ?
O10 Al1 O11 Mo1 -87.9(2) . . . . ?
O10 Al1 O11 Mo6 -179.1(2) . . . . ?
O10 Al1 O11 C6 46.5(6) . . . . ?
O10 Al1 O8 Mo2 0.9(2) . . . . ?
O10 Al1 O8 Mo1 93.3(2) . . . . ?
O10 Al1 O8 C2 -132.6(5) . . . . ?
O10 C7 C5 C6 63.1(9) . . . . ?
O10 C7 C5 C8 -58.8(10) . . . . ?
O10 C7 C5 C9 -175.4(7) . . . . ?
O16 Al1 O11 Mo1 92.1(2) . . . . ?
O16 Al1 O11 Mo6 0.8(2) . . . . ?
O16 Al1 O11 C6 -133.5(6) . . . . ?
O16 Al1 O8 Mo2 -179.8(2) . . . . ?
O16 Al1 O8 Mo1 -87.4(2) . . . . ?
O16 Al1 O8 C2 46.7(5) . . . . ?
O11 Al1 O10 Mo2 88.0(2) . . . . ?
O11 Al1 O10 Mo3 -179.3(2) . . . . ?
O11 Al1 O10 C7 -44.2(6) . . . . ?
O11 Al1 O16 Mo6 -0.8(2) . . . . ?
O11 Al1 O16 Mo5 91.5(2) . . . . ?
O11 Al1 O16 C4 -135.5(5) . . . . ?
O11 Al1 O8 Mo2 -91.9(2) . . . . ?
O11 Al1 O8 Mo1 0.6(2) . . . . ?
O11 Al1 O8 C2 134.6(5) . . . . ?
O11 C6 C5 C8 62.4(9) . . . . ?
O11 C6 C5 C7 -60.6(9) . . . . ?
O11 C6 C5 C9 -179.7(7) . . . . ?
O8 Al1 O10 Mo2 -0.9(2) . . . . ?
O8 Al1 O10 Mo3 91.8(2) . . . . ?
O8 Al1 O10 C7 -133.0(6) . . . . ?
O8 Al1 O16 Mo6 88.1(2) . . . . ?
O8 Al1 O16 Mo5 -179.6(2) . . . . ?
O8 Al1 O16 C4 -46.6(5) . . . . ?
O8 Al1 O11 Mo1 -0.6(2) . . . . ?
O8 Al1 O11 Mo6 -91.8(2) . . . . ?
O8 Al1 O11 C6 133.8(5) . . . . ?
O33 Mo7 O34 Mo10 92.6(3) . . . . ?
O33 Mo7 O30 Mg2 96.2(9) . . . . ?
O33 Al2 O37 Mo9 87.7(2) . . . . ?
O33 Al2 O37 Mo12 -179.9(2) . . . . ?
O33 Al2 O37 C17 -45.6(5) . . . . ?
O33 Al2 O35 Mo9 -93.2(2) . . . . ?
O33 Al2 O35 Mo8 -0.6(2) . . . . ?
O33 Al2 O35 C21 133.9(6) . . . . ?
O33 Al2 O36 Mo7 0.8(2) . . . . ?
O33 Al2 O36 Mo10 93.0(2) . . . . ?
O33 Al2 O36 C20 -133.0(6) . . . . ?
O33 Al2 O38 Mo11 -179.5(2) . . . . ?
O33 Al2 O38 Mo10 -86.9(2) . . . . ?
O33 Al2 O38 C16 46.8(5) . . . . ?
O36 Mo7 O34 Mo10 23.2(3) . . . . ?
O36 Mo7 O30 Mg2 120.5(6) . . . . ?
O36 Mo10 O41 Mo11 -91.5(3) . . . . ?
O36 Al2 O35 Mo9 -179.8(2) . . . . ?
O36 Al2 O35 Mo8 -87.2(3) . . . . ?
O36 Al2 O35 C21 47.2(6) . . . . ?
O36 Al2 O33 Mo8 93.4(2) . . . . ?
O36 Al2 O33 Mo7 -0.9(2) . . . . ?
O36 Al2 O33 C18 -132.3(5) . . . . ?
O36 Al2 O38 Mo11 -92.8(3) . . . . ?
O36 Al2 O38 Mo10 -0.2(2) . . . . ?
O36 Al2 O38 C16 133.5(5) . . . . ?
O36 Al2 O42 Mo12 179.7(2) . . . . ?
O36 Al2 O42 Mo11 87.9(3) . . . . ?
O36 Al2 O42 C22 -47.2(6) . . . . ?
O38 Mo10 O41 Mo11 -23.0(3) . . . . ?
O38 Al2 O37 Mo9 -179.6(2) . . . . ?
O38 Al2 O37 Mo12 -87.2(2) . . . . ?
O38 Al2 O37 C17 47.1(5) . . . . ?
O38 Al2 O33 Mo8 -179.4(2) . . . . ?
O38 Al2 O33 Mo7 86.4(3) . . . . ?
O38 Al2 O33 C18 -45.1(5) . . . . ?
O38 Al2 O36 Mo7 -91.9(2) . . . . ?
O38 Al2 O36 Mo10 0.2(2) . . . . ?
O38 Al2 O36 C20 134.3(6) . . . . ?
O38 Al2 O42 Mo12 92.4(2) . . . . ?
O38 Al2 O42 Mo11 0.6(2) . . . . ?
O38 Al2 O42 C22 -134.5(6) . . . . ?
O17 Al1 O10 Mo2 -179.9(2) . . . . ?
O17 Al1 O10 Mo3 -87.2(2) . . . . ?
O17 Al1 O10 C7 48.0(6) . . . . ?
O17 Al1 O16 Mo6 -93.0(2) . . . . ?
O17 Al1 O16 Mo5 -0.6(2) . . . . ?
O17 Al1 O16 C4 132.4(5) . . . . ?
O17 Al1 O11 Mo1 179.7(2) . . . . ?
O17 Al1 O11 Mo6 88.4(3) . . . . ?
O17 Al1 O11 C6 -45.9(6) . . . . ?
O17 C8 C5 C6 -61.3(9) . . . . ?
O17 C8 C5 C7 60.9(10) . . . . ?
O17 C8 C5 C9 177.9(7) . . . . ?
O42 Al2 O37 Mo9 -92.2(2) . . . . ?
O42 Al2 O37 Mo12 0.2(2) . . . . ?
O42 Al2 O37 C17 134.5(5) . . . . ?
O42 Al2 O35 Mo9 88.0(2) . . . . ?
O42 Al2 O35 Mo8 -179.4(2) . . . . ?
O42 Al2 O35 C21 -45.0(6) . . . . ?
O42 Al2 O36 Mo7 -179.3(2) . . . . ?
O42 Al2 O36 Mo10 -87.2(2) . . . . ?
O42 Al2 O36 C20 46.9(6) . . . . ?
O42 Al2 O38 Mo11 -0.6(3) . . . . ?
O42 Al2 O38 Mo10 92.0(2) . . . . ?
O42 Al2 O38 C16 -134.3(5) . . . . ?
O42 C22 C19 C21 -62.7(9) . . . . ?
O42 C22 C19 C23 179.6(7) . . . . ?
O42 C22 C19 C20 61.4(9) . . . . ?
O29 Mo7 O34 Mo10 58.2(6) . . . . ?
O29 Mo7 O30 Mg2 40.0(7) . . . . ?
O34 Mo7 O30 Mg2 -166.8(6) . . . . ?
O34 Mo10 O41 Mo11 -57.7(6) . . . . ?
N3 C15 C18 O33 179.9(6) . . . . ?
N3 C15 C17 O37 179.7(6) . . . . ?
N3 C15 C16 O38 -176.8(6) . . . . ?
O27 Mo7 O34 Mo10 -174.3(4) . . . . ?
O27 Mo7 O30 Mg2 -63.7(7) . . . . ?
N1 C1 C3 O13 178.6(6) . . . . ?
N1 C1 C2 O8 -179.9(6) . . . . ?
N1 C1 C4 O16 -177.6(6) . . . . ?
O40 Mo10 O41 Mo11 65.8(4) . . . . ?
O30 Mo7 O34 Mo10 -65.0(4) . . . . ?
O39 Mo10 O41 Mo11 175.9(4) . . . . ?
O54 C32 N8 C34 9(2) . . . . ?
O54 C32 N8 C33 178.8(15) . . . . ?
C18 C15 C17 O37 63.7(8) . . . . ?
C18 C15 C16 O38 -60.8(9) . . . . ?
C17 C15 C18 O33 -62.1(8) . . . . ?
C17 C15 C16 O38 63.5(9) . . . . ?
C3 C1 C2 O8 63.4(9) . . . . ?
C3 C1 C4 O16 -63.6(8) . . . . ?
C16 C15 C18 O33 62.3(9) . . . . ?
C16 C15 C17 O37 -61.2(9) . . . . ?
O60 C50 N12 C52 0(2) . . . . ?
O60 C50 N12 C51 176.5(16) . . . . ?
C2 C1 C3 O13 -62.2(9) . . . . ?
C2 C1 C4 O16 63.0(9) . . . . ?
O57 C41 N9 C42 -177.5(16) . . . . ?
O57 C41 N9 C43 -3(3) . . . . ?
C21 C19 C20 O36 61.9(9) . . . . ?
C4 C1 C3 O13 64.6(9) . . . . ?
C4 C1 C2 O8 -63.1(9) . . . . ?
C22 C19 C20 O36 -61.5(9) . . . . ?
C6 C5 C9 C11 177.0(9) . . . . ?
C6 C5 C9 C10 -2.1(13) . . . . ?
C8 C5 C9 C11 -63.3(12) . . . . ?
C8 C5 C9 C10 117.5(11) . . . . ?
C7 C5 C9 C11 56.3(12) . . . . ?
C7 C5 C9 C10 -122.8(10) . . . . ?
C23 C19 C20 O36 177.5(7) . . . . ?
C23 C28 C27 C26 1(2) . . . . ?
C23 C24 C25 C26 -0.1(18) . . . . ?
C19 C23 C28 C27 178.6(11) . . . . ?
C19 C23 C24 C25 -179.3(9) . . . . ?
C5 C9 C11 C12 -179.0(11) . . . . ?
C5 C9 C10 C13 179.5(10) . . . . ?
C9 C11 C12 C14 -1.1(19) . . . . ?
C28 C23 C19 C21 -123.8(10) . . . . ?
C28 C23 C19 C22 -3.9(13) . . . . ?
C28 C23 C19 C20 117.2(10) . . . . ?
C28 C23 C24 C25 -0.5(16) . . . . ?
C24 C23 C19 C21 54.9(11) . . . . ?
C24 C23 C19 C22 174.7(9) . . . . ?
C24 C23 C19 C20 -64.1(11) . . . . ?
C24 C23 C28 C27 -0.1(17) . . . . ?
C11 C9 C10 C13 0.4(18) . . . . ?
C11 C12 C14 N2 178.1(12) . . . . ?
C11 C12 C14 C13 2(2) . . . . ?
O49 N2 C14 C12 9(2) . . . . ?
O49 N2 C14 C13 -173.8(14) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C25 C26 N4 O52 18(2) . . . . ?
C25 C26 N4 O51 -169.0(14) . . . . ?
C27 C26 C25 C24 1(2) . . . . ?
C27 C26 N4 O52 -163.1(15) . . . . ?
C27 C26 N4 O51 10(2) . . . . ?
N4 C26 C25 C24 -179.6(11) . . . . ?
N4 C26 C27 C28 179.0(12) . . . . ?
C30 N5 C29 O55 -0.1(15) . . . . ?
C31 N5 C29 O55 176.1(10) . . . . ?
C10 C9 C11 C12 0.2(18) . . . . ?
C10 C13 C14 N2 -177.7(12) . . . . ?
C10 C13 C14 C12 -1(2) . . . . ?
C14 C13 C10 C9 0.0(19) . . . . ?
O61 C63 N16 C66 -176(2) . . . . ?
O61 C63 N16 C62 23(6) . . . . ?
O50 N2 C14 C12 -177.6(15) . . . . ?
O50 N2 C14 C13 -1(2) . . . . ?
C55 N13 C53 O62 175.3(16) . . . . ?
C36 N6 C35 O53 163.6(16) . . . . ?
C39 N7 C38 O56 7(2) . . . . ?
C37 N6 C35 O53 1(2) . . . . ?
C48 N11 C47 O59 109(4) . . . . ?
C54 N13 C53 O62 11(3) . . . . ?
C40 N7 C38 O56 175.5(15) . . . . ?
C45 N10 C44 O58 167(2) . . . . ?
C46 N10 C44 O58 -4(4) . . . . ?
C49 N11 C47 O59 -21(5) . . . . ?
Mg2 O66 C56 N14 172(2) . . . . ?
Mg2 O67 C59 N15 -172.3(18) . . . . ?
C58 N14 C56 O66 0(4) . . . . ?
C60 N15 C59 O67 2(4) . . . . ?
C61 N15 C59 O67 -177(2) . . . . ?
C57 N14 C56 O66 175(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 241.2 62.0 '1.6 DMF'
2 0.000 0.500 0.000 241.2 62.0 '1.6 DMF'
3 0.500 0.000 -0.521 922.4 247.4 '6 DMF'
4 0.500 0.500 0.173 922.4 247.4 '6 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.744

# start Validation Reply Form
_vrf_PLAT220_909011-123          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.9 Ratio 
RESPONSE: This problem is because of the disorder of coordinated DMF molecules.
;
_vrf_PLAT420_909011-123          
;
PROBLEM: D-H Bond Without Acceptor  O64A     --H64C     .     Please Check 
RESPONSE: There is no suitable H-bond acceptor around O64A.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 2212965'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 N6'
_chemical_formula_weight         316.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   9.5185(5)
_cell_length_b                   7.0893(4)
_cell_length_c                   11.7987(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.989(2)
_cell_angle_gamma                90
_cell_volume                     786.39(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      30.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7258
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            32207
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2389
_reflns_number_gt                2146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+0.1891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2389
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.40087(8) 0.20088(11) 0.41851(7) 0.02002(18) Uani 1 1 d . . . . .
N2 N 0.63340(9) 0.16779(12) 0.46533(8) 0.0240(2) Uani 1 1 d . . . . .
N3 N 0.60646(9) 0.33578(12) 0.40552(8) 0.0252(2) Uani 1 1 d . . . . .
C1 C 0.50965(9) 0.08970(13) 0.47205(8) 0.0194(2) Uani 1 1 d . . . . .
C2 C 0.46784(10) 0.35275(13) 0.37891(8) 0.0219(2) Uani 1 1 d . . . . .
C3 C 0.39170(12) 0.51026(16) 0.31299(10) 0.0314(2) Uani 1 1 d . . . . .
H3A H 0.460505 0.605865 0.297319 0.047 Uiso 1 1 calc R U . . .
H3B H 0.324094 0.566808 0.357787 0.047 Uiso 1 1 calc R U . . .
H3C H 0.340195 0.462145 0.240326 0.047 Uiso 1 1 calc R U . . .
C4 C 0.24852(9) 0.17793(13) 0.40627(8) 0.01989(19) Uani 1 1 d . . . . .
C5 C 0.17581(10) 0.27211(15) 0.48244(9) 0.0247(2) Uani 1 1 d . . . . .
H5 H 0.225619 0.346339 0.542739 0.030 Uiso 1 1 calc R U . . .
C6 C 0.02850(11) 0.25556(15) 0.46865(10) 0.0282(2) Uani 1 1 d . . . . .
H6 H -0.023035 0.317583 0.520536 0.034 Uiso 1 1 calc R U . . .
C7 C -0.04323(10) 0.14913(15) 0.37968(10) 0.0293(2) Uani 1 1 d . . . . .
H7 H -0.143877 0.138900 0.370620 0.035 Uiso 1 1 calc R U . . .
C8 C 0.03082(11) 0.05720(16) 0.30356(10) 0.0294(2) Uani 1 1 d . . . . .
H8 H -0.019282 -0.015104 0.242458 0.035 Uiso 1 1 calc R U . . .
C9 C 0.17858(10) 0.07073(14) 0.31657(9) 0.0251(2) Uani 1 1 d . . . . .
H9 H 0.230195 0.007847 0.265080 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.3700(12) . ?
N1 C1 1.3741(11) . ?
N1 C4 1.4438(11) . ?
N2 C1 1.3151(11) . ?
N2 N3 1.3876(12) . ?
N3 C2 1.3133(12) . ?
C1 C1 1.4574(18) 3_656 ?
C2 C3 1.4835(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.3859(13) . ?
C4 C5 1.3881(13) . ?
C5 C6 1.3910(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.3833(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3878(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.3940(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 104.49(8) . . ?
C2 N1 C4 124.61(8) . . ?
C1 N1 C4 130.86(8) . . ?
C1 N2 N3 107.21(8) . . ?
C2 N3 N2 107.40(8) . . ?
N2 C1 N1 110.39(8) . . ?
N2 C1 C1 124.90(10) . 3_656 ?
N1 C1 C1 124.71(10) . 3_656 ?
N3 C2 N1 110.50(8) . . ?
N3 C2 C3 125.77(9) . . ?
N1 C2 C3 123.71(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 121.97(9) . . ?
C9 C4 N1 119.56(8) . . ?
C5 C4 N1 118.40(8) . . ?
C4 C5 C6 118.63(9) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 120.25(9) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.46(9) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.14(10) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 118.55(9) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?

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
C1 N2 N3 C2 0.21(11) . . . . ?
N3 N2 C1 N1 -0.05(11) . . . . ?
N3 N2 C1 C1 179.73(11) . . . 3_656 ?
C2 N1 C1 N2 -0.12(10) . . . . ?
C4 N1 C1 N2 -178.01(9) . . . . ?
C2 N1 C1 C1 -179.91(11) . . . 3_656 ?
C4 N1 C1 C1 2.21(18) . . . 3_656 ?
N2 N3 C2 N1 -0.30(11) . . . . ?
N2 N3 C2 C3 -178.95(9) . . . . ?
C1 N1 C2 N3 0.26(11) . . . . ?
C4 N1 C2 N3 178.32(8) . . . . ?
C1 N1 C2 C3 178.94(9) . . . . ?
C4 N1 C2 C3 -3.00(15) . . . . ?
C2 N1 C4 C9 96.73(11) . . . . ?
C1 N1 C4 C9 -85.76(13) . . . . ?
C2 N1 C4 C5 -80.32(12) . . . . ?
C1 N1 C4 C5 97.19(12) . . . . ?
C9 C4 C5 C6 0.89(15) . . . . ?
N1 C4 C5 C6 177.87(9) . . . . ?
C4 C5 C6 C7 -0.84(16) . . . . ?
C5 C6 C7 C8 0.26(17) . . . . ?
C6 C7 C8 C9 0.31(17) . . . . ?
C5 C4 C9 C8 -0.34(15) . . . . ?
N1 C4 C9 C8 -177.28(9) . . . . ?
C7 C8 C9 C4 -0.27(16) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.049

