# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_2-Mn
_database_code_depnum_ccdc_archive 'CCDC 2095244'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H89 Al2 Mn N4 O4, C6 H14'
_chemical_formula_sum            'C74 H103 Al2 Mn N4 O4'
_chemical_formula_weight         1221.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H101 Al2 Mn N4 O4'
_chemical_oxdiff_usercomment     RK237
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'
Mn Mn 0.3368 0.7283 '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                   12.8408(5)
_cell_length_b                   27.5925(9)
_cell_length_c                   19.8503(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.256(3)
_cell_angle_gamma                90
_cell_volume                     7027.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5815
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      26.3320
_cell_measurement_theta_min      2.5040
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 9 -14 0.0983
16 -5 -13 0.1276
2 -38 3 0.2325
-16 -7 14 0.0820
2 32 16 0.0765
9 -24 16 0.2946
-3 -29 -18 0.1920
-9 26 -15 0.1059
4 24 20 0.1204
-4 0 27 0.1606
-2 32 -16 0.1018
2 13 -26 0.1115
6 -21 -22 0.1450

_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.19
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
15.0000 9.0000 -14.0000 0.2301 0.9520 0.0061
16.0000 -5.0000 -13.0000 0.2128 0.9006 -0.3557
2.0000 -38.0000 3.0000 -0.0654 -0.1737 -0.9712
-16.0000 -7.0000 14.0000 -0.2552 -0.9809 0.0589
2.0000 32.0000 16.0000 0.6810 -0.1571 0.7298
9.0000 -24.0000 16.0000 0.6158 -0.1520 -0.7585
-3.0000 -29.0000 -18.0000 -0.7534 0.1809 -0.6370
-9.0000 26.0000 -15.0000 -0.5779 0.1374 0.8061
4.0000 24.0000 20.0000 0.8143 -0.2141 0.4949
-4.0000 -0.0000 27.0000 0.5690 -0.8007 0.0202
-2.0000 32.0000 -16.0000 -0.3135 0.4574 0.8444
2.0000 13.0000 -26.0000 -0.5411 0.7612 0.3297
6.0000 -21.0000 -22.0000 -0.4838 0.6588 -0.5764

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24295
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  75.00   1.00   75.17    --   14.27  77.00 -60.00   81
  2  ω      0.00  80.00   1.00   75.17    --   14.27  57.00-150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0366274000
_diffrn_orient_matrix_UB_12      0.0057416000
_diffrn_orient_matrix_UB_13      0.0264998000
_diffrn_orient_matrix_UB_21      0.0382631000
_diffrn_orient_matrix_UB_22      0.0046912000
_diffrn_orient_matrix_UB_23      -0.0239865000
_diffrn_orient_matrix_UB_31      -0.0158436000
_diffrn_orient_matrix_UB_32      0.0245968000
_diffrn_orient_matrix_UB_33      -0.0016002000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8735
_reflns_number_total             14077
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14077
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.031
_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)+(0.1355P)²+6.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C174-C173 \\sim C173-C172 \\sim C172-C171 \\sim C171-C170 \\sim C170-C169
 with sigma of 0.02
 C174-C172 \\sim C173-C171 \\sim C172-C170 \\sim C171-C169
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim C4: within 1A with sigma of 0.01 and sigma for terminal atoms of 0.01
C8 \\sim C9 \\sim C5 \\sim C6 \\sim C106 \\sim C107 \\sim C109 \\sim C105 \\sim
C7 \\sim C108: within 1A with sigma of 0.01 and sigma for terminal atoms of 0.01
C10 \\sim C110: within 2.2A with sigma of 0.01 and sigma for terminal atoms of
0.01
C72 \\sim C71 \\sim C70 \\sim C73 \\sim C74 \\sim C69 \\sim C174 \\sim C173
\\sim C172 \\sim C171 \\sim C170 \\sim C169: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
4. Others
 Sof(C110)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C106)=Sof(H106)=Sof(C107)=
 Sof(H107)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(C105)=Sof(H105)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C174)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C173)=Sof(H17D)=Sof(H17E)=
 Sof(C172)=Sof(H17F)=Sof(H17G)=Sof(C171)=Sof(H17H)=Sof(H17I)=Sof(C170)=
 Sof(H17J)=Sof(H17K)=Sof(C169)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(2)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C63(H63), C51(H51), C37(H37), C34(H34), C22(H22), C25(H25), C54(H54),
 C66(H66), C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C71(H71A,H71B), C70(H70A,H70B), C73(H73A,H73B), C173(H17D,
 H17E), C172(H17F,H17G), C171(H17H,H17I), C170(H17J,H17K)
5.c Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C69(H69A,H69B,H69C), C174(H17A,H17B,H17C), C169(H16A,
 H16B,H16C)
5.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C42(H42), C59(H59), C61(H61), C60(H60), C47(H47), C20(H20),
 C32(H32), C48(H48), C18(H18), C19(H19), C49(H49), C31(H31), C30(H30), C7(H7),
 C5(H5), C6(H6), C106(H106), C107(H107), C108(H108), C105(H105)
5.e Fitted pentagon refined as free rotating group:
 C7(C8,C9,C5,C6), C106(C107,C108,C109,C105)
5.f Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C39(H39A,H39B,H39C), C23(H23A,H23B,H23C), C15(H15A,H15B,
 H15C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C26(H26A,H26B,H26C), C65(H65A,
 H65B,H65C), C38(H38A,H38B,H38C), C11(H11A,H11B,H11C), C53(H53A,H53B,H53C),
 C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C24(H24A,H24B,H24C), C36(H36A,H36B,
 H36C), C35(H35A,H35B,H35C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C56(H56A,
 H56B,H56C), C55(H55A,H55B,H55C), C10(H10A,H10B,H10C), C110(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.27335(7) 0.68416(3) 0.21320(4) 0.0641(3) Uani 1 1 d . . . . .
Al1 Al 0.00785(9) 0.68105(4) 0.30875(5) 0.0325(3) Uani 1 1 d . . . . .
Al2 Al 0.22577(8) 0.54224(4) 0.27451(5) 0.0327(3) Uani 1 1 d . . . . .
O1 O 0.2922(2) 0.57928(12) 0.21669(15) 0.0550(8) Uani 1 1 d . . . . .
O2 O 0.0680(3) 0.62702(10) 0.30235(15) 0.0555(8) Uani 1 1 d . . . . .
N2 N -0.0593(3) 0.68959(11) 0.39077(14) 0.0353(7) Uani 1 1 d . . . . .
O3 O 0.1096(2) 0.72509(11) 0.29610(16) 0.0539(8) Uani 1 1 d . . . . .
N4 N 0.1741(2) 0.48018(11) 0.25007(16) 0.0377(7) Uani 1 1 d . . . . .
N3 N 0.3285(2) 0.52009(11) 0.33884(17) 0.0400(7) Uani 1 1 d . . . . .
N1 N -0.1027(3) 0.70166(11) 0.24992(15) 0.0383(7) Uani 1 1 d . . . . .
C2 C 0.1429(3) 0.59650(18) 0.2802(2) 0.0513(12) Uani 1 1 d . . . . .
C14 C -0.1616(3) 0.69842(14) 0.39335(19) 0.0413(9) Uani 1 1 d . . . . .
C46 C 0.4088(3) 0.58153(16) 0.4147(2) 0.0508(11) Uani 1 1 d . . . . .
C57 C 0.1052(3) 0.47578(13) 0.1908(2) 0.0397(9) Uani 1 1 d . . . . .
C28 C -0.0028(3) 0.68120(14) 0.45508(18) 0.0410(9) Uani 1 1 d . . . . .
C12 C -0.2009(3) 0.70565(15) 0.2695(2) 0.0453(10) Uani 1 1 d . . . . .
C58 C -0.0028(3) 0.47594(13) 0.1976(2) 0.0402(9) Uani 1 1 d . . . . .
C63 C -0.0529(3) 0.48290(15) 0.2653(2) 0.0459(10) Uani 1 1 d . . . . .
H63 H 0.004248 0.482835 0.301038 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4150(3) 0.55153(15) 0.3585(2) 0.0461(10) Uani 1 1 d . . . . .
C16 C -0.0822(3) 0.71792(14) 0.18202(19) 0.0428(9) Uani 1 1 d . . . . .
C43 C 0.1950(3) 0.43991(14) 0.2859(2) 0.0440(9) Uani 1 1 d . . . . .
C13 C -0.2280(3) 0.70301(16) 0.3367(2) 0.0477(10) Uani 1 1 d . . . . .
H13 H -0.300398 0.704528 0.344677 0.057 Uiso 1 1 calc R . . . .
C64 C -0.1084(3) 0.53185(16) 0.2687(2) 0.0519(11) Uani 1 1 d . . . . .
H64A H -0.057578 0.558026 0.264317 0.078 Uiso 1 1 calc GR . . . .
H64B H -0.141978 0.534809 0.311987 0.078 Uiso 1 1 calc GR . . . .
H64C H -0.161366 0.534056 0.231860 0.078 Uiso 1 1 calc GR . . . .
C41 C 0.3295(3) 0.47542(15) 0.3654(2) 0.0457(10) Uani 1 1 d . . . . .
C51 C 0.3090(3) 0.58738(17) 0.4518(2) 0.0527(11) Uani 1 1 d . . . . .
H51 H 0.256571 0.564094 0.431918 0.063 Uiso 1 1 calc R . . . .
C37 C -0.0648(4) 0.59226(15) 0.4518(2) 0.0495(10) Uani 1 1 d . . . . .
H37 H -0.098930 0.603867 0.408612 0.059 Uiso 1 1 calc R . . . .
C21 C -0.0632(4) 0.76778(15) 0.1723(2) 0.0488(11) Uani 1 1 d . . . . .
C39 C 0.0147(4) 0.55370(15) 0.4346(2) 0.0519(11) Uani 1 1 d . . . . .
H39A H 0.065783 0.567591 0.404715 0.078 Uiso 1 1 calc GR . . . .
H39B H -0.020944 0.526468 0.411963 0.078 Uiso 1 1 calc GR . . . .
H39C H 0.050450 0.542232 0.476149 0.078 Uiso 1 1 calc GR . . . .
C33 C -0.0114(4) 0.63524(15) 0.48578(19) 0.0460(10) Uani 1 1 d . . . . .
C42 C 0.2637(3) 0.43880(15) 0.3417(2) 0.0512(11) Uani 1 1 d . . . . .
H42 H 0.265941 0.409409 0.366656 0.061 Uiso 1 1 calc R . . . .
C62 C 0.1495(3) 0.47126(14) 0.1278(2) 0.0483(10) Uani 1 1 d . . . . .
C59 C -0.0660(3) 0.46993(15) 0.1399(2) 0.0489(10) Uani 1 1 d . . . . .
H59 H -0.139533 0.469943 0.143515 0.059 Uiso 1 1 calc R . . . .
C34 C 0.0717(4) 0.76762(16) 0.4521(2) 0.0570(12) Uani 1 1 d . . . . .
H34 H 0.029390 0.768365 0.408750 0.068 Uiso 1 1 calc R . . . .
C22 C -0.1011(4) 0.63090(16) 0.1369(2) 0.0568(12) Uani 1 1 d . . . . .
H22 H -0.112429 0.624531 0.185709 0.068 Uiso 1 1 calc R . . . .
C50 C 0.5049(3) 0.54952(18) 0.3205(3) 0.0584(12) Uani 1 1 d . . . . .
C61 C 0.0820(4) 0.46495(16) 0.0716(2) 0.0564(12) Uani 1 1 d . . . . .
H61 H 0.110070 0.461278 0.028357 0.068 Uiso 1 1 calc R . . . .
C60 C -0.0243(4) 0.46394(16) 0.0776(2) 0.0551(12) Uani 1 1 d . . . . .
H60 H -0.068914 0.459137 0.038793 0.066 Uiso 1 1 calc R . . . .
C29 C 0.0562(4) 0.71863(15) 0.4850(2) 0.0506(11) Uani 1 1 d . . . . .
C25 C -0.0615(4) 0.80460(15) 0.2290(2) 0.0539(11) Uani 1 1 d . . . . .
H25 H -0.069801 0.786615 0.272146 0.065 Uiso 1 1 calc R . . . .
C17 C -0.0851(4) 0.68519(15) 0.1282(2) 0.0520(11) Uani 1 1 d . . . . .
C23 C -0.0052(4) 0.60287(17) 0.1173(2) 0.0642(14) Uani 1 1 d . . . . .
H23A H 0.010982 0.610737 0.070721 0.096 Uiso 1 1 calc GR . . . .
H23B H -0.018554 0.568031 0.121069 0.096 Uiso 1 1 calc GR . . . .
H23C H 0.054025 0.611766 0.147470 0.096 Uiso 1 1 calc GR . . . .
C47 C 0.4978(4) 0.60875(19) 0.4345(3) 0.0660(14) Uani 1 1 d . . . . .
H47 H 0.495654 0.629363 0.472784 0.079 Uiso 1 1 calc R . . . .
C15 C -0.2095(4) 0.70585(18) 0.4612(2) 0.0572(12) Uani 1 1 d . . . . .
H15A H -0.194684 0.677623 0.489961 0.086 Uiso 1 1 calc GR . . . .
H15B H -0.285119 0.709800 0.454765 0.086 Uiso 1 1 calc GR . . . .
H15C H -0.179758 0.734945 0.482745 0.086 Uiso 1 1 calc GR . . . .
C44 C 0.1439(4) 0.39212(16) 0.2661(3) 0.0654(14) Uani 1 1 d . . . . .
H44A H 0.073115 0.391149 0.282715 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.184773 0.365305 0.285814 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.140909 0.389059 0.216833 0.098 Uiso 1 1 calc GR . . . .
C52 C 0.3231(4) 0.5763(2) 0.5280(2) 0.0713(15) Uani 1 1 d . . . . .
H52A H 0.346750 0.542812 0.534297 0.107 Uiso 1 1 calc GR . . . .
H52B H 0.256518 0.580779 0.549683 0.107 Uiso 1 1 calc GR . . . .
H52C H 0.375122 0.598460 0.548433 0.107 Uiso 1 1 calc GR . . . .
C1 C 0.2232(4) 0.61955(17) 0.2393(2) 0.0576(12) Uani 1 1 d . . . . .
C20 C -0.0476(4) 0.78356(17) 0.1062(2) 0.0625(13) Uani 1 1 d . . . . .
H20 H -0.033305 0.816819 0.098323 0.075 Uiso 1 1 calc R . . . .
C32 C 0.0357(4) 0.62893(19) 0.5494(2) 0.0638(14) Uani 1 1 d . . . . .
H32 H 0.028771 0.598793 0.571949 0.077 Uiso 1 1 calc R . . . .
C48 C 0.5868(4) 0.6059(2) 0.3996(3) 0.0702(15) Uani 1 1 d . . . . .
H48 H 0.646654 0.623780 0.414477 0.084 Uiso 1 1 calc R . . . .
C26 C -0.1543(5) 0.83995(19) 0.2200(3) 0.0730(15) Uani 1 1 d . . . . .
H26A H -0.149267 0.857416 0.177220 0.110 Uiso 1 1 calc GR . . . .
H26B H -0.152821 0.863187 0.257317 0.110 Uiso 1 1 calc GR . . . .
H26C H -0.219781 0.821668 0.219618 0.110 Uiso 1 1 calc GR . . . .
C65 C -0.1280(4) 0.44105(18) 0.2811(3) 0.0608(12) Uani 1 1 d . . . . .
H65A H -0.185349 0.440327 0.247066 0.091 Uiso 1 1 calc GR . . . .
H65B H -0.156141 0.446068 0.325781 0.091 Uiso 1 1 calc GR . . . .
H65C H -0.090211 0.410212 0.280563 0.091 Uiso 1 1 calc GR . . . .
C18 C -0.0706(5) 0.70360(19) 0.0637(2) 0.0699(15) Uani 1 1 d . . . . .
H18 H -0.073280 0.682130 0.026284 0.084 Uiso 1 1 calc R . . . .
C38 C -0.1505(4) 0.56969(19) 0.4950(3) 0.0704(14) Uani 1 1 d . . . . .
H38A H -0.187480 0.544396 0.468957 0.106 Uiso 1 1 calc GR . . . .
H38B H -0.199972 0.594937 0.507353 0.106 Uiso 1 1 calc GR . . . .
H38C H -0.118275 0.555497 0.535992 0.106 Uiso 1 1 calc GR . . . .
C19 C -0.0524(5) 0.75209(19) 0.0531(2) 0.0769(17) Uani 1 1 d . . . . .
H19 H -0.043255 0.763721 0.008725 0.092 Uiso 1 1 calc R . . . .
C11 C -0.2886(4) 0.7147(2) 0.2178(2) 0.0654(14) Uani 1 1 d . . . . .
H11A H -0.279054 0.746457 0.196818 0.098 Uiso 1 1 calc GR . . . .
H11B H -0.355403 0.714015 0.239936 0.098 Uiso 1 1 calc GR . . . .
H11C H -0.287959 0.689429 0.183077 0.098 Uiso 1 1 calc GR . . . .
C49 C 0.5907(4) 0.5772(2) 0.3429(3) 0.0763(16) Uani 1 1 d . . . . .
H49 H 0.652925 0.576257 0.318572 0.092 Uiso 1 1 calc R . . . .
C53 C 0.2666(4) 0.63870(19) 0.4411(3) 0.0651(14) Uani 1 1 d . . . . .
H53A H 0.316688 0.662176 0.460374 0.098 Uiso 1 1 calc GR . . . .
H53B H 0.200174 0.641932 0.463389 0.098 Uiso 1 1 calc GR . . . .
H53C H 0.255690 0.644900 0.392727 0.098 Uiso 1 1 calc GR . . . .
C27 C 0.0402(5) 0.8328(2) 0.2352(3) 0.0776(16) Uani 1 1 d . . . . .
H27A H 0.098412 0.810233 0.242692 0.116 Uiso 1 1 calc GR . . . .
H27B H 0.037782 0.855355 0.273240 0.116 Uiso 1 1 calc GR . . . .
H27C H 0.050052 0.851096 0.193542 0.116 Uiso 1 1 calc GR . . . .
C54 C 0.5112(4) 0.5186(2) 0.2573(3) 0.0738(15) Uani 1 1 d . . . . .
H54 H 0.439090 0.507384 0.244393 0.089 Uiso 1 1 calc R . . . .
C40 C 0.4057(4) 0.4626(2) 0.4222(3) 0.0696(15) Uani 1 1 d . . . . .
H40A H 0.476867 0.468886 0.408264 0.104 Uiso 1 1 calc GR . . . .
H40B H 0.398497 0.428238 0.433491 0.104 Uiso 1 1 calc GR . . . .
H40C H 0.391519 0.482399 0.461798 0.104 Uiso 1 1 calc GR . . . .
C66 C 0.2664(4) 0.47137(19) 0.1197(3) 0.0629(13) Uani 1 1 d . . . . .
H66 H 0.299753 0.484052 0.162524 0.076 Uiso 1 1 calc R . . . .
C24 C -0.1973(5) 0.6127(2) 0.0962(3) 0.0861(18) Uani 1 1 d . . . . .
H24A H -0.259979 0.627917 0.113244 0.129 Uiso 1 1 calc GR . . . .
H24B H -0.202467 0.577457 0.100638 0.129 Uiso 1 1 calc GR . . . .
H24C H -0.190763 0.621229 0.048588 0.129 Uiso 1 1 calc GR . . . .
C31 C 0.0923(5) 0.6656(2) 0.5804(2) 0.0812(18) Uani 1 1 d . . . . .
H31 H 0.123162 0.660787 0.624148 0.097 Uiso 1 1 calc R . . . .
C36 C 0.1852(5) 0.7756(2) 0.4362(3) 0.0785(16) Uani 1 1 d . . . . .
H36A H 0.227885 0.775953 0.478276 0.118 Uiso 1 1 calc GR . . . .
H36B H 0.192384 0.806707 0.412986 0.118 Uiso 1 1 calc GR . . . .
H36C H 0.208640 0.749376 0.407216 0.118 Uiso 1 1 calc GR . . . .
C30 C 0.1042(5) 0.7093(2) 0.5481(2) 0.0730(16) Uani 1 1 d . . . . .
H30 H 0.146181 0.733694 0.569184 0.088 Uiso 1 1 calc R . . . .
C3 C 0.1786(5) 0.71123(17) 0.2611(2) 0.0635(14) Uani 1 1 d . . . . .
C35 C 0.0350(6) 0.80921(19) 0.4968(3) 0.0888(19) Uani 1 1 d . . . . .
H35A H -0.038534 0.804457 0.506431 0.133 Uiso 1 1 calc GR . . . .
H35B H 0.043292 0.840109 0.473212 0.133 Uiso 1 1 calc GR . . . .
H35C H 0.076856 0.809615 0.539122 0.133 Uiso 1 1 calc GR . . . .
C68 C 0.2991(5) 0.5045(3) 0.0624(4) 0.105(2) Uani 1 1 d . . . . .
H68A H 0.276198 0.490345 0.018984 0.158 Uiso 1 1 calc GR . . . .
H68B H 0.375066 0.507988 0.064094 0.158 Uiso 1 1 calc GR . . . .
H68C H 0.266767 0.536437 0.067298 0.158 Uiso 1 1 calc GR . . . .
C67 C 0.3075(5) 0.4202(3) 0.1091(4) 0.103(2) Uani 1 1 d . . . . .
H67A H 0.285067 0.399199 0.145528 0.154 Uiso 1 1 calc GR . . . .
H67B H 0.383819 0.420936 0.109157 0.154 Uiso 1 1 calc GR . . . .
H67C H 0.280057 0.407725 0.065722 0.154 Uiso 1 1 calc GR . . . .
C7 C 0.2527(7) 0.6566(2) 0.1065(5) 0.078(3) Uani 0.546(10) 1 d . U P A 1
H7 H 0.232649 0.624266 0.096064 0.093 Uiso 0.546(10) 1 calc R . P A 1
C8 C 0.3544(6) 0.6723(3) 0.1270(5) 0.079(3) Uani 0.546(10) 1 d G U P A 1
H8 H 0.419396 0.652561 0.124407 0.094 Uiso 0.546(10) 1 calc R . P A 1
C9 C 0.3508(7) 0.7232(3) 0.1376(5) 0.082(3) Uani 0.546(10) 1 d G U P A 1
C5 C 0.2469(8) 0.7389(2) 0.1237(5) 0.079(3) Uani 0.546(10) 1 d G U P A 1
H5 H 0.222246 0.771274 0.126707 0.094 Uiso 0.546(10) 1 calc R . P A 1
C6 C 0.1863(6) 0.6978(3) 0.1045(4) 0.058(2) Uani 0.546(10) 1 d G U P A 1
H6 H 0.113938 0.697785 0.092393 0.070 Uiso 0.546(10) 1 calc R . P A 1
C56 C 0.5517(6) 0.5471(3) 0.1983(4) 0.119(3) Uani 1 1 d . . . . .
H56A H 0.506847 0.575266 0.189377 0.179 Uiso 1 1 calc GR . . . .
H56B H 0.551429 0.526337 0.158208 0.179 Uiso 1 1 calc GR . . . .
H56C H 0.623001 0.557995 0.209254 0.179 Uiso 1 1 calc GR . . . .
C72 C 0.6012(8) 0.8280(4) 0.4082(6) 0.097(3) Uani 0.739(10) 1 d . U P B 1
H72A H 0.564395 0.853902 0.432407 0.117 Uiso 0.739(10) 1 calc R . P B 1
H72B H 0.615093 0.800882 0.439904 0.117 Uiso 0.739(10) 1 calc R . P B 1
C71 C 0.7018(7) 0.8472(4) 0.3829(5) 0.096(3) Uani 0.739(10) 1 d . U P B 1
H71A H 0.743764 0.819303 0.368119 0.115 Uiso 0.739(10) 1 calc R . P B 1
H71B H 0.685603 0.867411 0.342678 0.115 Uiso 0.739(10) 1 calc R . P B 1
C55 C 0.5782(7) 0.4738(3) 0.2710(4) 0.125(3) Uani 1 1 d . . . . .
H55A H 0.648854 0.483789 0.285299 0.188 Uiso 1 1 calc GR . . . .
H55B H 0.580843 0.454338 0.229797 0.188 Uiso 1 1 calc GR . . . .
H55C H 0.547830 0.454472 0.306701 0.188 Uiso 1 1 calc GR . . . .
C70 C 0.7633(10) 0.8747(5) 0.4288(7) 0.114(3) Uani 0.739(10) 1 d . U P B 1
H70A H 0.782657 0.852935 0.466939 0.137 Uiso 0.739(10) 1 calc R . P B 1
H70B H 0.717300 0.899940 0.446812 0.137 Uiso 0.739(10) 1 calc R . P B 1
C73 C 0.5325(10) 0.8102(4) 0.3464(6) 0.103(3) Uani 0.739(10) 1 d . U P B 1
H73A H 0.533783 0.834976 0.310370 0.123 Uiso 0.739(10) 1 calc R . P B 1
H73B H 0.562977 0.780053 0.328682 0.123 Uiso 0.739(10) 1 calc R . P B 1
C74 C 0.4299(11) 0.8014(4) 0.3620(6) 0.120(4) Uani 0.739(10) 1 d . U P B 1
H74A H 0.390615 0.790386 0.321577 0.180 Uiso 0.739(10) 1 calc R . P B 1
H74B H 0.427836 0.776380 0.396967 0.180 Uiso 0.739(10) 1 calc R . P B 1
H74C H 0.398629 0.831330 0.378646 0.180 Uiso 0.739(10) 1 calc R . P B 1
C69 C 0.8564(11) 0.8984(5) 0.4104(7) 0.127(4) Uani 0.739(10) 1 d . U P B 1
H69A H 0.887120 0.915497 0.449679 0.190 Uiso 0.739(10) 1 calc R . P B 1
H69B H 0.906040 0.874400 0.394603 0.190 Uiso 0.739(10) 1 calc R . P B 1
H69C H 0.840150 0.921790 0.374312 0.190 Uiso 0.739(10) 1 calc R . P B 1
C10 C 0.4312(14) 0.7555(6) 0.1613(9) 0.138(5) Uani 0.546(10) 1 d . U P A 1
H10A H 0.400390 0.786717 0.172979 0.207 Uiso 0.546(10) 1 calc GR . P A 1
H10B H 0.481185 0.760273 0.125832 0.207 Uiso 0.546(10) 1 calc GR . P A 1
H10C H 0.467119 0.741602 0.201259 0.207 Uiso 0.546(10) 1 calc GR . P A 1
C110 C 0.2889(14) 0.7878(6) 0.1400(9) 0.117(5) Uiso 0.454(10) 1 d . U P A 2
H11D H 0.304873 0.798449 0.186360 0.176 Uiso 0.454(10) 1 calc GR . P A 2
H11E H 0.217613 0.797434 0.126550 0.176 Uiso 0.454(10) 1 calc GR . P A 2
H11F H 0.337890 0.802975 0.109712 0.176 Uiso 0.454(10) 1 calc GR . P A 2
C106 C 0.2889(10) 0.6515(3) 0.1179(8) 0.095(4) Uiso 0.454(10) 1 d . U P A 2
H106 H 0.262967 0.620220 0.106421 0.114 Uiso 0.454(10) 1 calc R . P A 2
C107 C 0.3920(9) 0.6626(4) 0.1414(8) 0.099(4) Uiso 0.454(10) 1 d G U P A 2
H107 H 0.447189 0.640054 0.148424 0.119 Uiso 0.454(10) 1 calc R . P A 2
C108 C 0.3981(9) 0.7134(4) 0.1525(7) 0.092(4) Uiso 0.454(10) 1 d G U P A 2
H108 H 0.458095 0.730763 0.168298 0.111 Uiso 0.454(10) 1 calc R . P A 2
C109 C 0.2987(11) 0.7337(3) 0.1359(7) 0.081(3) Uiso 0.454(10) 1 d G U P A 2
C105 C 0.2312(8) 0.6954(4) 0.1145(6) 0.064(3) Uiso 0.454(10) 1 d G U P A 2
H105 H 0.160016 0.698670 0.100335 0.077 Uiso 0.454(10) 1 calc R . P A 2
C4 C 0.3661(5) 0.6857(2) 0.2784(4) 0.0870(19) Uani 1 1 d . U . C 2
O4 O 0.4334(4) 0.68560(18) 0.3142(4) 0.128(2) Uani 1 1 d . U . C 2
C174 C 0.488(2) 0.8240(14) 0.3782(17) 0.108(6) Uiso 0.261(10) 1 d D U P B 2
H17A H 0.450175 0.823321 0.334178 0.163 Uiso 0.261(10) 1 calc R . P B 2
H17B H 0.470407 0.794926 0.403763 0.163 Uiso 0.261(10) 1 calc R . P B 2
H17C H 0.466903 0.852900 0.403103 0.163 Uiso 0.261(10) 1 calc R . P B 2
C173 C 0.597(2) 0.8254(14) 0.3686(15) 0.105(6) Uiso 0.261(10) 1 d D U P B 2
H17D H 0.612384 0.854365 0.341273 0.126 Uiso 0.261(10) 1 calc R . P B 2
H17E H 0.615875 0.796596 0.341931 0.126 Uiso 0.261(10) 1 calc R . P B 2
C172 C 0.664(2) 0.8266(11) 0.4283(15) 0.110(6) Uiso 0.261(10) 1 d D U P B 2
H17F H 0.629246 0.846836 0.461924 0.132 Uiso 0.261(10) 1 calc R . P B 2
H17G H 0.667415 0.793221 0.446631 0.132 Uiso 0.261(10) 1 calc R . P B 2
C171 C 0.768(2) 0.8437(9) 0.4240(17) 0.112(6) Uiso 0.261(10) 1 d D U P B 2
H17H H 0.787419 0.841522 0.376374 0.134 Uiso 0.261(10) 1 calc R . P B 2
H17I H 0.814307 0.821442 0.450364 0.134 Uiso 0.261(10) 1 calc R . P B 2
C170 C 0.788(3) 0.8923(10) 0.447(2) 0.114(6) Uiso 0.261(10) 1 d D U P B 2
H17J H 0.728622 0.912448 0.430808 0.136 Uiso 0.261(10) 1 calc R . P B 2
H17K H 0.786224 0.891668 0.496971 0.136 Uiso 0.261(10) 1 calc R . P B 2
C169 C 0.880(3) 0.9171(14) 0.431(2) 0.127(7) Uiso 0.261(10) 1 d D U P B 2
H16A H 0.879403 0.949502 0.451062 0.191 Uiso 0.261(10) 1 calc R . P B 2
H16B H 0.940623 0.899062 0.448415 0.191 Uiso 0.261(10) 1 calc R . P B 2
H16C H 0.882602 0.919991 0.381771 0.191 Uiso 0.261(10) 1 calc R . P B 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
Mn1 C1 1.971(5) . ?
Mn1 C3 1.742(6) . ?
Mn1 C7 2.255(9) . ?
Mn1 C8 2.063(9) . ?
Mn1 C9 2.125(8) . ?
Mn1 C5 2.347(8) . ?
Mn1 C106 2.112(14) . ?
Mn1 C107 2.208(14) . ?
Mn1 C108 2.196(13) . ?
Mn1 C109 2.091(13) . ?
Mn1 C105 2.037(12) . ?
Mn1 C4 1.725(8) . ?
Al1 O2 1.686(3) . ?
Al1 N2 1.887(3) . ?
Al1 O3 1.809(3) . ?
Al1 N1 1.890(3) . ?
Al2 O1 1.779(3) . ?
Al2 N4 1.892(3) . ?
Al2 N3 1.900(3) . ?
Al2 C2 1.843(4) . ?
Al2 C1 2.245(5) . ?
O1 C1 1.500(6) . ?
O2 C2 1.365(5) . ?
N2 C14 1.339(5) . ?
N2 C28 1.462(4) . ?
O3 C3 1.209(6) . ?
N4 C57 1.449(5) . ?
N4 C43 1.341(5) . ?
N3 C45 1.451(5) . ?
N3 C41 1.341(5) . ?
N1 C12 1.338(5) . ?
N1 C16 1.454(5) . ?
C2 C1 1.481(7) . ?
C14 C13 1.390(6) . ?
C14 C15 1.517(6) . ?
C46 C45 1.394(6) . ?
C46 C51 1.511(7) . ?
C46 C47 1.411(6) . ?
C57 C58 1.398(5) . ?
C57 C62 1.401(6) . ?
C28 C33 1.413(5) . ?
C28 C29 1.399(6) . ?
C12 C13 1.393(6) . ?
C12 C11 1.515(6) . ?
C58 C63 1.525(6) . ?
C58 C59 1.386(5) . ?
C63 H63 1.0000 . ?
C63 C64 1.530(6) . ?
C63 C65 1.545(6) . ?
C45 C50 1.404(6) . ?
C16 C21 1.412(6) . ?
C16 C17 1.399(6) . ?
C43 C42 1.390(6) . ?
C43 C44 1.517(6) . ?
C13 H13 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C41 C42 1.387(6) . ?
C41 C40 1.506(6) . ?
C51 H51 1.0000 . ?
C51 C52 1.548(6) . ?
C51 C53 1.529(7) . ?
C37 H37 1.0000 . ?
C37 C39 1.523(6) . ?
C37 C33 1.515(6) . ?
C37 C38 1.552(7) . ?
C21 C25 1.515(6) . ?
C21 C20 1.404(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C33 C32 1.390(6) . ?
C42 H42 0.9500 . ?
C62 C61 1.396(6) . ?
C62 C66 1.516(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.378(6) . ?
C34 H34 1.0000 . ?
C34 C29 1.518(6) . ?
C34 C36 1.519(8) . ?
C34 C35 1.536(7) . ?
C22 H22 1.0000 . ?
C22 C17 1.523(6) . ?
C22 C23 1.519(7) . ?
C22 C24 1.533(7) . ?
C50 C49 1.400(7) . ?
C50 C54 1.522(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.375(7) . ?
C60 H60 0.9500 . ?
C29 C30 1.397(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.545(7) . ?
C25 C27 1.522(7) . ?
C17 C18 1.395(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.362(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.365(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C19 H19 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C49 H49 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C56 1.518(9) . ?
C54 C55 1.524(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C68 1.531(9) . ?
C66 C67 1.523(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.376(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30 H30 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.4200 . ?
C7 C6 1.4200 . ?
C8 H8 1.0000 . ?
C8 C9 1.4200 . ?
C9 C5 1.4200 . ?
C9 C10 1.429(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.4200 . ?
C6 H6 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.500(14) . ?
C72 C73 1.562(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.404(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.424(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.387(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 C109 1.50(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.4200 . ?
C106 C105 1.4200 . ?
C107 H107 0.9500 . ?
C107 C108 1.4200 . ?
C108 H108 0.9500 . ?
C108 C109 1.4200 . ?
C109 C105 1.4200 . ?
C105 H105 0.9500 . ?
C4 O4 1.097(8) . ?
C174 H17A 0.9800 . ?
C174 H17B 0.9800 . ?
C174 H17C 0.9800 . ?
C174 C173 1.43(2) . ?
C173 H17D 0.9900 . ?
C173 H17E 0.9900 . ?
C173 C172 1.43(2) . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C172 C171 1.42(2) . ?
C171 H17H 0.9900 . ?
C171 H17I 0.9900 . ?
C171 C170 1.44(2) . ?
C170 H17J 0.9900 . ?
C170 H17K 0.9900 . ?
C170 C169 1.41(2) . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 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
C1 Mn1 C7 85.1(2) . . ?
C1 Mn1 C8 104.8(3) . . ?
C1 Mn1 C9 144.1(3) . . ?
C1 Mn1 C5 137.9(3) . . ?
C1 Mn1 C106 83.9(3) . . ?
C1 Mn1 C107 99.6(4) . . ?
C1 Mn1 C108 136.8(4) . . ?
C1 Mn1 C109 147.8(3) . . ?
C1 Mn1 C105 108.3(3) . . ?
C3 Mn1 C1 90.1(2) . . ?
C3 Mn1 C7 126.7(3) . . ?
C3 Mn1 C8 155.0(3) . . ?
C3 Mn1 C9 121.6(3) . . ?
C3 Mn1 C5 93.1(3) . . ?
C3 Mn1 C106 139.9(4) . . ?
C3 Mn1 C107 169.2(4) . . ?
C3 Mn1 C108 133.0(4) . . ?
C3 Mn1 C109 104.7(4) . . ?
C3 Mn1 C105 107.2(4) . . ?
C7 Mn1 C5 59.87(15) . . ?
C8 Mn1 C7 38.07(15) . . ?
C8 Mn1 C9 39.60(14) . . ?
C8 Mn1 C5 62.41(16) . . ?
C9 Mn1 C7 63.19(17) . . ?
C9 Mn1 C5 36.61(13) . . ?
C106 Mn1 C107 38.3(2) . . ?
C106 Mn1 C108 64.4(3) . . ?
C108 Mn1 C107 37.6(2) . . ?
C109 Mn1 C106 66.3(3) . . ?
C109 Mn1 C107 64.5(3) . . ?
C109 Mn1 C108 38.6(2) . . ?
C105 Mn1 C106 40.0(2) . . ?
C105 Mn1 C107 65.4(3) . . ?
C105 Mn1 C108 65.6(3) . . ?
C105 Mn1 C109 40.2(2) . . ?
C4 Mn1 C1 92.8(3) . . ?
C4 Mn1 C3 93.2(3) . . ?
C4 Mn1 C106 126.6(4) . . ?
C4 Mn1 C107 91.0(4) . . ?
C4 Mn1 C108 84.6(4) . . ?
C4 Mn1 C109 114.3(4) . . ?
C4 Mn1 C105 150.2(4) . . ?
O2 Al1 N2 113.68(15) . . ?
O2 Al1 O3 104.38(17) . . ?
O2 Al1 N1 123.68(15) . . ?
N2 Al1 N1 97.93(14) . . ?
O3 Al1 N2 113.13(15) . . ?
O3 Al1 N1 103.95(14) . . ?
O1 Al2 N4 121.76(16) . . ?
O1 Al2 N3 106.29(14) . . ?
O1 Al2 C2 82.25(19) . . ?
O1 Al2 C1 41.82(16) . . ?
N4 Al2 N3 96.21(14) . . ?
N4 Al2 C1 141.21(16) . . ?
N3 Al2 C1 121.07(17) . . ?
C2 Al2 N4 123.61(17) . . ?
C2 Al2 N3 127.40(16) . . ?
C2 Al2 C1 41.0(2) . . ?
C1 O1 Al2 85.9(2) . . ?
C2 O2 Al1 154.2(3) . . ?
C14 N2 Al1 122.5(2) . . ?
C14 N2 C28 116.7(3) . . ?
C28 N2 Al1 120.4(3) . . ?
C3 O3 Al1 114.6(3) . . ?
C57 N4 Al2 118.7(2) . . ?
C43 N4 Al2 123.6(3) . . ?
C43 N4 C57 117.6(3) . . ?
C45 N3 Al2 119.5(3) . . ?
C41 N3 Al2 123.8(3) . . ?
C41 N3 C45 116.6(3) . . ?
C12 N1 Al1 122.6(3) . . ?
C12 N1 C16 116.8(3) . . ?
C16 N1 Al1 120.4(3) . . ?
O2 C2 Al2 159.6(4) . . ?
O2 C2 C1 115.3(4) . . ?
C1 C2 Al2 84.2(3) . . ?
N2 C14 C13 123.8(4) . . ?
N2 C14 C15 119.4(4) . . ?
C13 C14 C15 116.7(4) . . ?
C45 C46 C51 122.0(4) . . ?
C45 C46 C47 117.9(4) . . ?
C47 C46 C51 120.0(4) . . ?
C58 C57 N4 119.9(4) . . ?
C58 C57 C62 121.7(4) . . ?
C62 C57 N4 118.4(4) . . ?
C33 C28 N2 118.3(3) . . ?
C29 C28 N2 119.7(3) . . ?
C29 C28 C33 122.0(4) . . ?
N1 C12 C13 123.2(4) . . ?
N1 C12 C11 120.0(4) . . ?
C13 C12 C11 116.7(4) . . ?
C57 C58 C63 122.6(3) . . ?
C59 C58 C57 118.0(4) . . ?
C59 C58 C63 119.3(4) . . ?
C58 C63 H63 107.5 . . ?
C58 C63 C64 111.3(3) . . ?
C58 C63 C65 111.9(4) . . ?
C64 C63 H63 107.5 . . ?
C64 C63 C65 110.8(4) . . ?
C65 C63 H63 107.5 . . ?
C46 C45 N3 120.2(4) . . ?
C46 C45 C50 121.9(4) . . ?
C50 C45 N3 118.0(4) . . ?
C21 C16 N1 117.8(3) . . ?
C17 C16 N1 120.6(4) . . ?
C17 C16 C21 121.6(4) . . ?
N4 C43 C42 123.3(4) . . ?
N4 C43 C44 120.5(4) . . ?
C42 C43 C44 116.2(4) . . ?
C14 C13 C12 127.6(4) . . ?
C14 C13 H13 116.2 . . ?
C12 C13 H13 116.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C41 C42 122.7(4) . . ?
N3 C41 C40 120.4(4) . . ?
C42 C41 C40 116.9(4) . . ?
C46 C51 H51 108.1 . . ?
C46 C51 C52 112.7(4) . . ?
C46 C51 C53 109.6(4) . . ?
C52 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C53 C51 C52 110.2(4) . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 109.9(4) . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C39 110.5(4) . . ?
C33 C37 C38 112.8(4) . . ?
C38 C37 H37 107.8 . . ?
C16 C21 C25 123.3(4) . . ?
C20 C21 C16 117.5(4) . . ?
C20 C21 C25 119.1(4) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C33 C37 123.5(3) . . ?
C32 C33 C28 117.8(4) . . ?
C32 C33 C37 118.7(4) . . ?
C43 C42 H42 116.1 . . ?
C41 C42 C43 127.9(4) . . ?
C41 C42 H42 116.1 . . ?
C57 C62 C66 122.3(4) . . ?
C61 C62 C57 117.6(4) . . ?
C61 C62 C66 120.2(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(4) . . ?
C60 C59 H59 119.3 . . ?
C29 C34 H34 108.2 . . ?
C29 C34 C36 111.3(4) . . ?
C29 C34 C35 111.6(4) . . ?
C36 C34 H34 108.2 . . ?
C36 C34 C35 109.3(4) . . ?
C35 C34 H34 108.2 . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C24 111.8(4) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C17 110.9(4) . . ?
C23 C22 C24 110.0(4) . . ?
C24 C22 H22 108.0 . . ?
C45 C50 C54 122.4(4) . . ?
C49 C50 C45 117.4(5) . . ?
C49 C50 C54 120.1(5) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 C62 121.5(4) . . ?
C60 C61 H61 119.3 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.7(4) . . ?
C61 C60 H60 120.1 . . ?
C28 C29 C34 123.6(4) . . ?
C30 C29 C28 117.1(4) . . ?
C30 C29 C34 119.3(4) . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 110.4(4) . . ?
C21 C25 C27 113.0(4) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.0(4) . . ?
C16 C17 C22 123.2(4) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C22 119.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Mn1 C1 Al2 160.1(3) . . ?
O1 C1 Mn1 112.9(3) . . ?
O1 C1 Al2 52.26(18) . . ?
C2 C1 Mn1 140.7(4) . . ?
C2 C1 Al2 54.8(2) . . ?
C2 C1 O1 106.1(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.3 . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.4 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
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 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
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 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.3(5) . . ?
C48 C49 H49 119.3 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C50 C54 H54 107.8 . . ?
C50 C54 C55 110.8(5) . . ?
C56 C54 C50 112.1(6) . . ?
C56 C54 H54 107.8 . . ?
C56 C54 C55 110.5(6) . . ?
C55 C54 H54 107.8 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C62 C66 H66 107.6 . . ?
C62 C66 C68 112.4(5) . . ?
C62 C66 C67 111.2(5) . . ?
C68 C66 H66 107.6 . . ?
C67 C66 H66 107.6 . . ?
C67 C66 C68 110.1(5) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.1 . . ?
O3 C3 Mn1 173.0(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Mn1 C7 H7 122.9 . . ?
C8 C7 Mn1 63.6(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 Mn1 78.8(3) . . ?
C6 C7 H7 126.0 . . ?
C6 C7 C8 108.0 . . ?
Mn1 C8 H8 125.4 . . ?
C7 C8 Mn1 78.3(3) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 Mn1 72.6(3) . . ?
C9 C8 C7 108.0 . . ?
C9 C8 H8 125.4 . . ?
C8 C9 Mn1 67.8(3) . . ?
C8 C9 C5 108.0 . . ?
C8 C9 C10 129.6(10) . . ?
C5 C9 Mn1 80.2(3) . . ?
C5 C9 C10 122.3(10) . . ?
C10 C9 Mn1 115.9(9) . . ?
Mn1 C5 H5 126.6 . . ?
C9 C5 Mn1 63.2(3) . . ?
C9 C5 H5 126.0 . . ?
C9 C5 C6 108.0 . . ?
C6 C5 Mn1 75.5(3) . . ?
C6 C5 H5 126.0 . . ?
Mn1 C6 H6 129.7 . . ?
C7 C6 Mn1 66.1(3) . . ?
C7 C6 C5 108.0 . . ?
C7 C6 H6 126.0 . . ?
C5 C6 Mn1 69.8(3) . . ?
C5 C6 H6 126.0 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H72A C72 H72B 108.4 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
C71 C72 C73 108.3(10) . . ?
C73 C72 H72A 110.0 . . ?
C73 C72 H72B 110.0 . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
H71A C71 H71B 107.4 . . ?
C70 C71 C72 116.3(10) . . ?
C70 C71 H71A 108.2 . . ?
C70 C71 H71B 108.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C71 C70 H70A 106.7 . . ?
C71 C70 H70B 106.7 . . ?
C71 C70 C69 122.7(12) . . ?
H70A C70 H70B 106.6 . . ?
C69 C70 H70A 106.7 . . ?
C69 C70 H70B 106.7 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 113.0(10) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
Mn1 C106 H106 123.9 . . ?
C107 C106 Mn1 74.5(5) . . ?
C107 C106 H106 126.0 . . ?
C107 C106 C105 108.0 . . ?
C105 C106 Mn1 67.1(5) . . ?
C105 C106 H106 126.0 . . ?
Mn1 C107 H107 127.7 . . ?
C106 C107 Mn1 67.2(5) . . ?
C106 C107 H107 126.0 . . ?
C108 C107 Mn1 70.7(5) . . ?
C108 C107 C106 108.0 . . ?
C108 C107 H107 126.0 . . ?
Mn1 C108 H108 127.2 . . ?
C107 C108 Mn1 71.7(5) . . ?
C107 C108 H108 126.0 . . ?
C107 C108 C109 108.0 . . ?
C109 C108 Mn1 66.7(5) . . ?
C109 C108 H108 126.0 . . ?
C110 C109 Mn1 126.5(10) . . ?
C108 C109 Mn1 74.7(5) . . ?
C108 C109 C110 117.1(11) . . ?
C105 C109 Mn1 67.9(5) . . ?
C105 C109 C110 134.8(11) . . ?
C105 C109 C108 108.0 . . ?
Mn1 C105 H105 121.0 . . ?
C106 C105 Mn1 72.9(6) . . ?
C106 C105 H105 126.0 . . ?
C109 C105 Mn1 71.9(5) . . ?
C109 C105 C106 108.0 . . ?
C109 C105 H105 126.0 . . ?
O4 C4 Mn1 171.6(7) . . ?
H17A C174 H17B 109.5 . . ?
H17A C174 H17C 109.5 . . ?
H17B C174 H17C 109.5 . . ?
C173 C174 H17A 109.5 . . ?
C173 C174 H17B 109.5 . . ?
C173 C174 H17C 109.5 . . ?
C174 C173 H17D 108.1 . . ?
C174 C173 H17E 108.1 . . ?
C174 C173 C172 117(3) . . ?
H17D C173 H17E 107.3 . . ?
C172 C173 H17D 108.1 . . ?
C172 C173 H17E 108.1 . . ?
C173 C172 H17F 107.5 . . ?
C173 C172 H17G 107.5 . . ?
H17F C172 H17G 107.0 . . ?
C171 C172 C173 119(3) . . ?
C171 C172 H17F 107.5 . . ?
C171 C172 H17G 107.5 . . ?
C172 C171 H17H 108.1 . . ?
C172 C171 H17I 108.1 . . ?
C172 C171 C170 117(3) . . ?
H17H C171 H17I 107.3 . . ?
C170 C171 H17H 108.1 . . ?
C170 C171 H17I 108.1 . . ?
C171 C170 H17J 107.0 . . ?
C171 C170 H17K 107.0 . . ?
H17J C170 H17K 106.7 . . ?
C169 C170 C171 121(3) . . ?
C169 C170 H17J 107.0 . . ?
C169 C170 H17K 107.0 . . ?
C170 C169 H16A 109.5 . . ?
C170 C169 H16B 109.5 . . ?
C170 C169 H16C 109.5 . . ?
H16A C169 H16B 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?

_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 1.103
_oxdiff_exptl_absorpt_empirical_full_min 0.899
####################################################################### 
# 
# 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_4-Re
_database_code_depnum_ccdc_archive 'CCDC 2095249'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H97 Al2 N4 O6 Re, 1.5(C6 H6)'
_chemical_formula_sum            'C83 H106 Al2 N4 O6 Re'
_chemical_formula_weight         1495.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H63 N4 O6 Al2 Re'
_chemical_oxdiff_usercomment     RK234
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'
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'
Re Re -5.2083 5.8923 '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                   13.5551(2)
_cell_length_b                   15.5294(3)
_cell_length_c                   36.6963(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.819(2)
_cell_angle_gamma                90
_cell_volume                     7684.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6631
_cell_measurement_temperature    173.1(2)
_cell_measurement_theta_max      72.7850
_cell_measurement_theta_min      4.3920
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -2 7 0.0947
2 10 -1 0.0925
0 10 1 0.1078
8 4 -6 0.1034
2 -10 -2 0.1029
0 1 24 0.0151
0 0 -24 0.0148

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.042
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
-9.0007 -1.9988 7.0040 -0.8055 -0.3279 0.6047
1.9944 9.9989 -1.0143 0.8075 0.3178 0.5321
-0.0061 9.9993 0.9863 0.6623 0.2395 0.7000
7.9993 3.9988 -6.0066 0.8632 0.3447 -0.3820
2.0064 -9.9993 -1.9861 -0.5061 -0.2015 -0.8619
-0.0043 1.0065 24.0176 0.3267 -0.9406 0.2141
0.0037 -0.0066 -24.0190 -0.2616 0.9686 -0.1447

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            24830
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.402
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -18.00   1.00    9.35    --  -42.23 125.00-150.00   80
  2  ω    -67.00  35.00   1.00    9.35    --  -42.23  19.00  30.00  102
  3  ω     78.00 177.00   1.00   67.56    --  105.13  61.00 -60.00   99
  4  ω     67.00 138.00   1.00   67.56    --  105.13 -77.00-120.00   71
  5  ω     34.00 117.00   1.00   67.56    --  105.13 -45.00 150.00   83
  6  ω     79.00 168.00   1.00   67.56    --  105.13  45.00   0.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0834876000
_diffrn_orient_matrix_UB_12      0.0652073000
_diffrn_orient_matrix_UB_13      0.0108859000
_diffrn_orient_matrix_UB_21      -0.0011600000
_diffrn_orient_matrix_UB_22      0.0279252000
_diffrn_orient_matrix_UB_23      -0.0403340000
_diffrn_orient_matrix_UB_31      -0.0779284000
_diffrn_orient_matrix_UB_32      0.0693658000
_diffrn_orient_matrix_UB_33      0.0059919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10643
_reflns_number_total             14739
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.105
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         14739
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C71 \\sim C70 \\sim C72 \\sim C172 \\sim C170 \\sim C171: within 1A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C55 \\sim C56 \\sim C57 \\sim C156 \\sim C155 \\sim C157: within 1A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C81 \\sim C83 \\sim C86 \\sim C89 \\sim C80 \\sim C84 \\sim C181 \\sim C183
\\sim C185 \\sim C189 \\sim C186 \\sim C180: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C92 \\sim C93 \\sim C90 \\sim C195 \\sim C190 \\sim C200: within 1A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C92 \\sim C93 \\sim C90 \\sim C195 \\sim C190 \\sim C200 \\sim C100 \\sim C96
\\sim C97 \\sim C194 \\sim C192 \\sim C198: within 1.5A with sigma of 0.01 and
sigma for terminal atoms of 0.01
3. Others
 Sof(C172)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C170)=Sof(H170)=Sof(C171)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C70)=Sof(H70)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=FVAR(1)
 Sof(C156)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C155)=Sof(H155)=Sof(C157)=
 Sof(H15G)=Sof(H15H)=Sof(H15I)=1-FVAR(2)
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=FVAR(2)
 Sof(C181)=Sof(H181)=Sof(C183)=Sof(H183)=Sof(C185)=Sof(H185)=Sof(C189)=
 Sof(H189)=Sof(C186)=Sof(H186)=Sof(C180)=Sof(H180)=1-FVAR(3)
 Sof(C81)=Sof(H81)=Sof(C83)=Sof(H83)=Sof(C86)=Sof(H86)=Sof(C89)=Sof(H89)=
 Sof(C80)=Sof(H80)=Sof(C84)=Sof(H84)=FVAR(3)
 Sof(C90)=Sof(H90)=Sof(C92)=Sof(H92)=Sof(C96)=Sof(H96)=Sof(C100)=Sof(H100)=
 Sof(C97)=Sof(H97)=Sof(C93)=Sof(H93)=0.5*(1-FVAR(5))
 Sof(C195)=Sof(H195)=Sof(C190)=Sof(H190)=Sof(C192)=Sof(H192)=Sof(C194)=
 Sof(H194)=Sof(C198)=Sof(H198)=Sof(C200)=Sof(H200)=0.5*FVAR(5)
4.a Ternary CH refined with riding coordinates:
 C42(H42), C58(H58), C67(H67), C39(H39), C55(H55), C27(H27), C30(H30),
 C70(H70), C170(H170), C155(H155)
4.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C)
4.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C24(H24), C51(H51), C46(H46), C18(H18), C37(H37),
 C36(H36), C52(H52), C35(H35), C63(H63), C64(H64), C53(H53), C65(H65), C81(H81),
  C83(H83), C86(H86), C89(H89), C80(H80), C84(H84), C181(H181), C183(H183),
 C185(H185), C189(H189), C186(H186), C180(H180), C90(H90), C92(H92), C96(H96),
 C100(H100), C97(H97), C93(H93), C195(H195), C190(H190), C192(H192), C194(H194),
  C198(H198), C200(H200)
4.d Fitted hexagon refined as free rotating group:
 C81(C83,C86,C89,C80,C84), C181(C183,C185,C189,C186,C180), C90(C92,C96,C100,
 C97,C93), C195(C190,C192,C194,C198,C200)
4.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C41(H41A,H41B,H41C), C20(H20A,H20B,
 H20C), C48(H48A,H48B,H48C), C59(H59A,H59B,H59C), C0AA(H0AA,H0AB,H0AC),
 C32(H32A,H32B,H32C), C12(H12A,H12B,H12C), C69(H69A,H69B,H69C), C68(H68A,H68B,
 H68C), C2AA(H2AA,H2AB,H2AC), C44(H44A,H44B,H44C), C31(H31A,H31B,H31C),
 C14(H14A,H14B,H14C), C71(H71A,H71B,H71C), C56(H56A,H56B,H56C), C60(H60A,H60B,
 H60C), C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C43(H43A,H43B,H43C), C72(H72A,
 H72B,H72C), C57(H57A,H57B,H57C), C29(H29A,H29B,H29C), C172(H17A,H17B,H17C),
 C171(H17D,H17E,H17F), C156(H15D,H15E,H15F), C157(H15G,H15H,H15I)
;
_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
Re1 Re 0.81457(2) 0.19576(2) 0.57219(2) 0.04285(7) Uani 1 1 d . . . . .
O6 O 0.8034(5) 0.3916(3) 0.57082(17) 0.0954(19) Uani 1 1 d . . . . .
Al1 Al 1.11422(9) 0.08904(9) 0.62575(4) 0.0377(3) Uani 1 1 d . . . . .
Al2 Al 0.98272(10) 0.38499(8) 0.67547(4) 0.0410(3) Uani 1 1 d . . . . .
O5 O 0.7003(3) 0.2026(3) 0.63955(13) 0.0709(12) Uani 1 1 d . . . . .
O4 O 1.1519(3) 0.2838(2) 0.71474(10) 0.0531(9) Uani 1 1 d . . . . .
O3 O 1.1219(2) 0.1570(2) 0.66235(9) 0.0445(7) Uani 1 1 d . . . . .
O1 O 1.0064(2) 0.1230(2) 0.59891(9) 0.0428(7) Uani 1 1 d . . . . .
C1 C 0.9452(3) 0.1876(3) 0.60434(13) 0.0370(9) Uani 1 1 d . . . . .
N2 N 1.2202(3) 0.0911(3) 0.59641(11) 0.0407(8) Uani 1 1 d . . . . .
N4 N 1.0313(3) 0.4970(3) 0.66722(14) 0.0500(10) Uani 1 1 d . . . . .
N3 N 0.8909(3) 0.4149(3) 0.70863(12) 0.0449(9) Uani 1 1 d . . . . .
C25 C 1.3401(4) 0.2919(4) 0.56508(17) 0.0588(14) Uani 1 1 d . . . . .
H25 H 1.327874 0.335578 0.547879 0.071 Uiso 1 1 calc R . . . .
C42 C 0.9016(4) -0.0332(5) 0.65547(19) 0.0659(17) Uani 1 1 d . . . . .
H42 H 0.925648 -0.014684 0.632429 0.079 Uiso 1 1 calc R . . . .
C49 C 0.8088(3) 0.3586(3) 0.71437(15) 0.0440(10) Uani 1 1 d . . . . .
C58 C 0.9174(4) 0.2727(5) 0.7630(2) 0.0667(16) Uani 1 1 d . . . . .
H58 H 0.965472 0.317431 0.758283 0.080 Uiso 1 1 calc R . . . .
O2 O 0.9326(2) 0.3227(2) 0.63812(10) 0.0435(7) Uani 1 1 d . . . . .
N1 N 1.1112(3) -0.0289(3) 0.63594(11) 0.0400(8) Uani 1 1 d . . . . .
C5 C 0.7465(4) 0.2012(4) 0.61500(17) 0.0547(13) Uani 1 1 d . . . . .
C23 C 1.4450(4) 0.2294(4) 0.61410(16) 0.0517(12) Uani 1 1 d . . . . .
H23 H 1.504050 0.230278 0.629377 0.062 Uiso 1 1 calc R . . . .
C24 C 1.4286(4) 0.2908(4) 0.58732(18) 0.0612(15) Uani 1 1 d . . . . .
H24 H 1.477066 0.331759 0.584144 0.073 Uiso 1 1 calc R . . . .
C4 C 1.0841(3) 0.2951(3) 0.68966(14) 0.0441(10) Uani 1 1 d . . . . .
C67 C 1.2486(4) 0.4648(4) 0.67316(19) 0.0595(14) Uani 1 1 d . . . . .
H67 H 1.202033 0.452443 0.691221 0.071 Uiso 1 1 calc R . . . .
C16 C 1.0947(5) -0.1738(4) 0.60838(18) 0.0613(14) Uani 1 1 d . . . . .
H16A H 1.149765 -0.210839 0.615736 0.092 Uiso 1 1 calc GR . . . .
H16B H 1.067025 -0.188879 0.584104 0.092 Uiso 1 1 calc GR . . . .
H16C H 1.045010 -0.180267 0.625068 0.092 Uiso 1 1 calc GR . . . .
C39 C 1.2721(4) -0.1074(4) 0.68611(17) 0.0603(14) Uani 1 1 d . . . . .
H39 H 1.277679 -0.078346 0.662701 0.072 Uiso 1 1 calc R . . . .
C21 C 1.2885(3) 0.1638(3) 0.59471(14) 0.0422(10) Uani 1 1 d . . . . .
C13 C 0.9589(4) 0.1165(4) 0.50787(17) 0.0595(14) Uani 1 1 d . . . . .
H13A H 0.980773 0.171029 0.499405 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.957781 0.075004 0.488429 0.089 Uiso 1 1 calc GR . . . .
H13C H 1.003493 0.097393 0.528260 0.089 Uiso 1 1 calc GR . . . .
C19 C 1.2327(3) 0.0232(3) 0.57561(13) 0.0418(10) Uani 1 1 d . . . . .
C41 C 1.3061(5) -0.2007(6) 0.6827(3) 0.087(2) Uani 1 1 d . . . . .
H41A H 1.307003 -0.228705 0.706091 0.130 Uiso 1 1 calc GR . . . .
H41B H 1.371582 -0.201564 0.674896 0.130 Uiso 1 1 calc GR . . . .
H41C H 1.261236 -0.230386 0.665114 0.130 Uiso 1 1 calc GR . . . .
C22 C 1.3756(3) 0.1659(3) 0.61895(15) 0.0449(10) Uani 1 1 d . . . . .
C20 C 1.3060(4) 0.0242(4) 0.54773(15) 0.0576(13) Uani 1 1 d . . . . .
H20A H 1.293907 0.073245 0.532008 0.086 Uiso 1 1 calc GR . . . .
H20B H 1.299238 -0.027560 0.533375 0.086 Uiso 1 1 calc GR . . . .
H20C H 1.372021 0.027430 0.559936 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.7862(4) 0.1912(4) 0.50877(12) 0.0496(11) Uani 1 1 d . . . . .
C3 C 1.0634(3) 0.2278(3) 0.66081(13) 0.0395(9) Uani 1 1 d . . . . .
C51 C 0.6382(4) 0.3216(3) 0.69941(16) 0.0498(12) Uani 1 1 d . . . . .
H51 H 0.577045 0.331228 0.686140 0.060 Uiso 1 1 calc R . . . .
C2 C 0.9824(3) 0.2466(3) 0.63495(14) 0.0396(9) Uani 1 1 d . . . . .
C8 C 0.8566(4) 0.1258(3) 0.51963(13) 0.0454(11) Uani 1 1 d . . . . .
C55 C 0.7086(6) 0.4428(5) 0.6626(3) 0.0489(18) Uani 0.746(12) 1 d . U P A 1
H55 H 0.772848 0.447679 0.652695 0.059 Uiso 0.746(12) 1 calc R . P A 1
C62 C 1.1898(5) 0.5012(4) 0.63971(19) 0.0637(15) Uani 1 1 d . . . . .
C46 C 0.9699(4) 0.5502(4) 0.72272(19) 0.0598(15) Uani 1 1 d . . . . .
H46 H 0.978343 0.593622 0.740229 0.072 Uiso 1 1 calc R . . . .
C27 C 1.3950(4) 0.1034(3) 0.65040(15) 0.0493(11) Uani 1 1 d . . . . .
H27 H 1.340729 0.061479 0.648721 0.059 Uiso 1 1 calc R . . . .
C17 C 1.1294(3) -0.0816(3) 0.60876(14) 0.0442(10) Uani 1 1 d . . . . .
C48 C 1.0845(5) 0.6413(4) 0.6909(3) 0.083(2) Uani 1 1 d . . . . .
H48A H 1.144433 0.638239 0.707250 0.125 Uiso 1 1 calc GR . . . .
H48B H 1.044799 0.688546 0.697932 0.125 Uiso 1 1 calc GR . . . .
H48C H 1.100757 0.649938 0.666335 0.125 Uiso 1 1 calc GR . . . .
C18 C 1.1798(4) -0.0553(3) 0.57908(14) 0.0448(10) Uani 1 1 d . . . . .
H18 H 1.178580 -0.093356 0.559463 0.054 Uiso 1 1 calc R . . . .
C47 C 1.0269(4) 0.5578(3) 0.6930(2) 0.0611(16) Uani 1 1 d . . . . .
C54 C 0.8206(4) 0.2920(4) 0.73958(16) 0.0540(12) Uani 1 1 d . . . . .
C59 C 0.9594(5) 0.1863(5) 0.7530(2) 0.083(2) Uani 1 1 d . . . . .
H59A H 0.914979 0.141226 0.758721 0.125 Uiso 1 1 calc GR . . . .
H59B H 1.022800 0.177793 0.766714 0.125 Uiso 1 1 calc GR . . . .
H59C H 0.966928 0.185220 0.727291 0.125 Uiso 1 1 calc GR . . . .
C37 C 0.9714(5) -0.1033(5) 0.71366(17) 0.0640(15) Uani 1 1 d . . . . .
H37 H 0.907131 -0.103833 0.720410 0.077 Uiso 1 1 calc R . . . .
C0AA C 0.8255(5) -0.1043(7) 0.6467(3) 0.101(3) Uani 1 1 d . . . . .
H0AA H 0.855117 -0.150292 0.634142 0.151 Uiso 1 1 calc GR . . . .
H0AB H 0.769840 -0.081692 0.631391 0.151 Uiso 1 1 calc GR . . . .
H0AC H 0.803474 -0.125752 0.669045 0.151 Uiso 1 1 calc GR . . . .
C32 C 1.1106(5) 0.3080(5) 0.5534(2) 0.083(2) Uani 1 1 d . . . . .
H32A H 1.101237 0.304065 0.578941 0.125 Uiso 1 1 calc GR . . . .
H32B H 1.047360 0.306597 0.539083 0.125 Uiso 1 1 calc GR . . . .
H32C H 1.143749 0.361074 0.548928 0.125 Uiso 1 1 calc GR . . . .
C12 C 0.8537(5) -0.0207(4) 0.55356(17) 0.0647(15) Uani 1 1 d . . . . .
H12A H 0.922185 -0.012946 0.562490 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.848699 -0.060539 0.533468 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.818145 -0.042826 0.572854 0.097 Uiso 1 1 calc GR . . . .
C69 C 1.3256(5) 0.5297(5) 0.6907(3) 0.088(2) Uani 1 1 d . . . . .
H69A H 1.367984 0.548009 0.672742 0.132 Uiso 1 1 calc GR . . . .
H69B H 1.364770 0.502739 0.710787 0.132 Uiso 1 1 calc GR . . . .
H69C H 1.291927 0.578748 0.699468 0.132 Uiso 1 1 calc GR . . . .
C68 C 1.2999(5) 0.3791(5) 0.6646(2) 0.0747(18) Uani 1 1 d . . . . .
H68A H 1.252181 0.341025 0.652035 0.112 Uiso 1 1 calc GR . . . .
H68B H 1.327150 0.352869 0.687105 0.112 Uiso 1 1 calc GR . . . .
H68C H 1.352113 0.390394 0.649457 0.112 Uiso 1 1 calc GR . . . .
C36 C 1.0470(5) -0.1372(5) 0.73696(18) 0.0693(17) Uani 1 1 d . . . . .
H36 H 1.033728 -0.158955 0.759555 0.083 Uiso 1 1 calc R . . . .
C11 C 0.7106(4) 0.0930(4) 0.54312(15) 0.0522(12) Uani 1 1 d . . . . .
C2AA C 0.6318(5) 0.0439(5) 0.5604(2) 0.078(2) Uani 1 1 d . . . . .
H2AA H 0.662064 0.009824 0.580293 0.117 Uiso 1 1 calc GR . . . .
H2AB H 0.597276 0.006772 0.542419 0.117 Uiso 1 1 calc GR . . . .
H2AC H 0.585765 0.083575 0.569388 0.117 Uiso 1 1 calc GR . . . .
C52 C 0.6482(4) 0.2551(4) 0.72437(18) 0.0598(14) Uani 1 1 d . . . . .
H52 H 0.594214 0.219914 0.727575 0.072 Uiso 1 1 calc R . . . .
C50 C 0.7181(4) 0.3747(3) 0.69372(15) 0.0478(11) Uani 1 1 d . . . . .
C7 C 0.8103(4) 0.0639(3) 0.54090(14) 0.0471(11) Uani 1 1 d . . . . .
C6 C 0.8124(5) 0.3164(4) 0.57325(18) 0.0680(16) Uani 1 1 d . . . . .
C44 C 0.8411(5) 0.4987(4) 0.76034(18) 0.0660(16) Uani 1 1 d . . . . .
H44A H 0.772111 0.496556 0.751382 0.099 Uiso 1 1 calc GR . . . .
H44B H 0.856120 0.553677 0.771488 0.099 Uiso 1 1 calc GR . . . .
H44C H 0.855604 0.453971 0.778149 0.099 Uiso 1 1 calc GR . . . .
C38 C 0.9893(4) -0.0680(4) 0.68006(15) 0.0515(12) Uani 1 1 d . . . . .
C35 C 1.1424(4) -0.1392(4) 0.72721(16) 0.0607(14) Uani 1 1 d . . . . .
H35 H 1.192524 -0.164470 0.742855 0.073 Uiso 1 1 calc R . . . .
C26 C 1.2686(4) 0.2282(4) 0.56811(16) 0.0534(12) Uani 1 1 d . . . . .
C31 C 1.1939(7) 0.2383(5) 0.5021(2) 0.088(2) Uani 1 1 d . . . . .
H31A H 1.132147 0.241753 0.486879 0.132 Uiso 1 1 calc GR . . . .
H31B H 1.229360 0.187821 0.495802 0.132 Uiso 1 1 calc GR . . . .
H31C H 1.232906 0.288537 0.498527 0.132 Uiso 1 1 calc GR . . . .
C63 C 1.2404(7) 0.5228(5) 0.6098(3) 0.090(2) Uani 1 1 d . . . . .
H63 H 1.308785 0.515381 0.611447 0.108 Uiso 1 1 calc R . . . .
C15 C 0.5993(5) 0.2191(6) 0.5146(2) 0.085(2) Uani 1 1 d . . . . .
H15A H 0.548985 0.192684 0.527521 0.128 Uiso 1 1 calc R . . . .
H15B H 0.607980 0.277883 0.522311 0.128 Uiso 1 1 calc R . . . .
H15C H 0.579457 0.217175 0.488760 0.128 Uiso 1 1 calc R . . . .
C30 C 1.1732(5) 0.2328(4) 0.54283(18) 0.0681(18) Uani 1 1 d . . . . .
H30 H 1.135797 0.179833 0.546013 0.082 Uiso 1 1 calc R . . . .
C14 C 0.8021(6) 0.2671(4) 0.48504(18) 0.0689(16) Uani 1 1 d . . . . .
H14A H 0.766360 0.315716 0.493117 0.103 Uiso 1 1 calc GR . . . .
H14B H 0.778630 0.253889 0.460109 0.103 Uiso 1 1 calc GR . . . .
H14C H 0.871560 0.280481 0.486658 0.103 Uiso 1 1 calc GR . . . .
C71 C 0.8697(12) 0.5755(11) 0.5648(5) 0.095(4) Uani 0.618(17) 1 d . U P B 1
H71A H 0.798798 0.577500 0.564189 0.142 Uiso 0.618(17) 1 calc GR . P B 1
H71B H 0.888474 0.527636 0.550408 0.142 Uiso 0.618(17) 1 calc GR . P B 1
H71C H 0.893143 0.628003 0.554829 0.142 Uiso 0.618(17) 1 calc GR . P B 1
C70 C 0.9150(9) 0.5651(7) 0.6039(4) 0.063(3) Uani 0.618(17) 1 d . U P B 1
H70 H 0.885383 0.513802 0.613912 0.075 Uiso 0.618(17) 1 calc R . P B 1
C56 C 0.6306(6) 0.4209(6) 0.6314(2) 0.062(2) Uani 0.746(12) 1 d . U P A 1
H56A H 0.637992 0.361941 0.624378 0.094 Uiso 0.746(12) 1 calc GR . P A 1
H56B H 0.638657 0.457703 0.610888 0.094 Uiso 0.746(12) 1 calc GR . P A 1
H56C H 0.565826 0.429354 0.639221 0.094 Uiso 0.746(12) 1 calc GR . P A 1
C64 C 1.1930(9) 0.5542(7) 0.5786(3) 0.114(4) Uani 1 1 d . . . . .
H64 H 1.228957 0.567758 0.559122 0.137 Uiso 1 1 calc R . . . .
C33 C 1.0871(4) -0.0668(3) 0.67037(13) 0.0422(10) Uani 1 1 d . . . . .
C45 C 0.9024(4) 0.4860(3) 0.72929(16) 0.0509(12) Uani 1 1 d . . . . .
C34 C 1.1647(4) -0.1038(3) 0.69407(15) 0.0496(11) Uani 1 1 d . . . . .
C60 C 0.9026(5) 0.2752(6) 0.8036(2) 0.088(2) Uani 1 1 d . . . . .
H60A H 0.895359 0.333818 0.811186 0.132 Uiso 1 1 calc GR . . . .
H60B H 0.959065 0.249902 0.817555 0.132 Uiso 1 1 calc GR . . . .
H60C H 0.844034 0.243312 0.807739 0.132 Uiso 1 1 calc GR . . . .
C40 C 1.3385(5) -0.0606(5) 0.7158(2) 0.077(2) Uani 1 1 d . . . . .
H40A H 1.339593 -0.091772 0.738390 0.116 Uiso 1 1 calc GR . . . .
H40B H 1.313178 -0.003657 0.718954 0.116 Uiso 1 1 calc GR . . . .
H40C H 1.404557 -0.056916 0.708613 0.116 Uiso 1 1 calc GR . . . .
C28 C 1.3932(6) 0.1526(5) 0.68661(18) 0.0729(18) Uani 1 1 d . . . . .
H28A H 1.448176 0.191846 0.689560 0.109 Uiso 1 1 calc GR . . . .
H28B H 1.398087 0.112492 0.706618 0.109 Uiso 1 1 calc GR . . . .
H28C H 1.332294 0.184222 0.686292 0.109 Uiso 1 1 calc GR . . . .
C53 C 0.7376(4) 0.2406(4) 0.74451(19) 0.0638(15) Uani 1 1 d . . . . .
H53 H 0.743420 0.196180 0.761613 0.077 Uiso 1 1 calc R . . . .
C43 C 0.8558(7) 0.0429(6) 0.6720(3) 0.114(4) Uani 1 1 d . . . . .
H43A H 0.799325 0.061765 0.656122 0.171 Uiso 1 1 calc GR . . . .
H43B H 0.903453 0.088636 0.675236 0.171 Uiso 1 1 calc GR . . . .
H43C H 0.835047 0.027123 0.695378 0.171 Uiso 1 1 calc GR . . . .
C10 C 0.6960(4) 0.1708(4) 0.52292(15) 0.0537(13) Uani 1 1 d . . . . .
C72 C 0.8867(9) 0.6436(9) 0.6269(5) 0.079(3) Uani 0.618(17) 1 d . U P B 1
H72A H 0.924588 0.692870 0.620838 0.118 Uiso 0.618(17) 1 calc GR . P B 1
H72B H 0.900592 0.630790 0.652452 0.118 Uiso 0.618(17) 1 calc GR . P B 1
H72C H 0.817254 0.655688 0.621473 0.118 Uiso 0.618(17) 1 calc GR . P B 1
C57 C 0.6830(9) 0.5313(6) 0.6787(3) 0.094(4) Uani 0.746(12) 1 d . U P A 1
H57A H 0.622253 0.526777 0.689956 0.141 Uiso 0.746(12) 1 calc GR . P A 1
H57B H 0.675372 0.573370 0.659462 0.141 Uiso 0.746(12) 1 calc GR . P A 1
H57C H 0.735510 0.548724 0.696755 0.141 Uiso 0.746(12) 1 calc GR . P A 1
C29 C 1.4918(5) 0.0541(5) 0.6493(3) 0.090(2) Uani 1 1 d . . . . .
H29A H 1.492663 0.026882 0.625879 0.134 Uiso 1 1 calc GR . . . .
H29B H 1.497014 0.010974 0.668198 0.134 Uiso 1 1 calc GR . . . .
H29C H 1.546629 0.093207 0.653276 0.134 Uiso 1 1 calc GR . . . .
C66 C 1.0361(6) 0.5464(4) 0.6037(2) 0.084(2) Uani 1 1 d . . . . .
C61 C 1.0862(4) 0.5154(4) 0.63649(19) 0.0611(15) Uani 1 1 d . . . . .
C65 C 1.0924(9) 0.5663(6) 0.5752(3) 0.120(4) Uani 1 1 d . . . . .
H65 H 1.061214 0.588266 0.553448 0.144 Uiso 1 1 calc R . . . .
C172 C 0.8999(16) 0.6299(16) 0.6077(7) 0.076(4) Uiso 0.382(17) 1 d . U P B 2
H17A H 0.938322 0.643812 0.630378 0.114 Uiso 0.382(17) 1 calc GR . P B 2
H17B H 0.832158 0.620419 0.612085 0.114 Uiso 0.382(17) 1 calc GR . P B 2
H17C H 0.903273 0.676743 0.590791 0.114 Uiso 0.382(17) 1 calc GR . P B 2
C170 C 0.9416(15) 0.5481(14) 0.5915(6) 0.060(4) Uiso 0.382(17) 1 d . U P B 2
H170 H 0.911213 0.499899 0.603508 0.072 Uiso 0.382(17) 1 calc R . P B 2
C171 C 0.9019(19) 0.5423(17) 0.5508(7) 0.086(5) Uiso 0.382(17) 1 d . U P B 2
H17D H 0.926548 0.590059 0.537772 0.130 Uiso 0.382(17) 1 calc GR . P B 2
H17E H 0.830769 0.543881 0.548478 0.130 Uiso 0.382(17) 1 calc GR . P B 2
H17F H 0.923722 0.489397 0.540709 0.130 Uiso 0.382(17) 1 calc GR . P B 2
C156 C 0.695(2) 0.4368(15) 0.6326(7) 0.056(4) Uiso 0.254(12) 1 d . U P A 2
H15D H 0.762175 0.429956 0.626862 0.084 Uiso 0.254(12) 1 calc GR . P A 2
H15E H 0.664184 0.483054 0.618358 0.084 Uiso 0.254(12) 1 calc GR . P A 2
H15F H 0.659014 0.384432 0.627085 0.084 Uiso 0.254(12) 1 calc GR . P A 2
C155 C 0.6950(19) 0.4578(17) 0.6742(7) 0.040(4) Uiso 0.254(12) 1 d . U P A 2
H155 H 0.749651 0.497801 0.681070 0.048 Uiso 0.254(12) 1 calc R . P A 2
C157 C 0.598(2) 0.5033(19) 0.6799(8) 0.069(7) Uiso 0.254(12) 1 d . U P A 2
H15G H 0.543510 0.466137 0.672353 0.103 Uiso 0.254(12) 1 calc GR . P A 2
H15H H 0.593006 0.555182 0.665593 0.103 Uiso 0.254(12) 1 calc GR . P A 2
H15I H 0.597653 0.517388 0.705344 0.103 Uiso 0.254(12) 1 calc GR . P A 2
C81 C 0.5879(6) 0.2783(7) 0.3989(4) 0.109(4) Uani 0.75(2) 1 d . U P C 1
H81 H 0.650065 0.294958 0.392792 0.131 Uiso 0.75(2) 1 calc R . P C 1
C83 C 0.5185(9) 0.3404(5) 0.4061(4) 0.123(4) Uani 0.75(2) 1 d G U P C 1
H83 H 0.534213 0.398508 0.404707 0.148 Uiso 0.75(2) 1 calc R . P C 1
C86 C 0.4257(8) 0.3155(7) 0.4152(4) 0.126(4) Uani 0.75(2) 1 d G U P C 1
H86 H 0.379243 0.357031 0.420014 0.151 Uiso 0.75(2) 1 calc R . P C 1
C89 C 0.4022(6) 0.2286(9) 0.4173(4) 0.116(4) Uani 0.75(2) 1 d G U P C 1
H89 H 0.340124 0.212004 0.423407 0.139 Uiso 0.75(2) 1 calc R . P C 1
C80 C 0.4717(10) 0.1666(5) 0.4101(4) 0.123(5) Uani 0.75(2) 1 d G U P C 1
H80 H 0.455974 0.108453 0.411492 0.147 Uiso 0.75(2) 1 calc R . P C 1
C84 C 0.5645(8) 0.1914(6) 0.4010(4) 0.110(4) Uani 0.75(2) 1 d G U P C 1
H84 H 0.610945 0.149929 0.396184 0.132 Uiso 0.75(2) 1 calc R . P C 1
C181 C 0.579(2) 0.216(3) 0.4059(13) 0.108(6) Uiso 0.25(2) 1 d . U P C 2
H181 H 0.637215 0.194059 0.397820 0.130 Uiso 0.25(2) 1 calc R . P C 2
C183 C 0.568(3) 0.304(3) 0.4104(12) 0.115(5) Uiso 0.25(2) 1 d G U P C 2
H183 H 0.618253 0.341297 0.405235 0.138 Uiso 0.25(2) 1 calc R . P C 2
C185 C 0.481(3) 0.3361(16) 0.4225(12) 0.126(5) Uiso 0.25(2) 1 d G U P C 2
H185 H 0.473770 0.395149 0.425485 0.152 Uiso 0.25(2) 1 calc R . P C 2
C189 C 0.406(2) 0.280(3) 0.4302(11) 0.124(5) Uiso 0.25(2) 1 d G U P C 2
H189 H 0.348248 0.301765 0.438321 0.148 Uiso 0.25(2) 1 calc R . P C 2
C186 C 0.418(3) 0.192(2) 0.4258(12) 0.120(7) Uiso 0.25(2) 1 d G U P C 2
H186 H 0.367208 0.154528 0.430906 0.144 Uiso 0.25(2) 1 calc R . P C 2
C180 C 0.504(3) 0.1597(17) 0.4136(13) 0.123(7) Uiso 0.25(2) 1 d G U P C 2
H180 H 0.511691 0.100674 0.410656 0.148 Uiso 0.25(2) 1 calc R . P C 2
C90 C 0.442(3) 0.529(4) 0.4830(18) 0.118(6) Uiso 0.128(7) 1 d . U P D -1
H90 H 0.375029 0.541785 0.480486 0.142 Uiso 0.128(7) 1 calc R . P D -1
C92 C 0.510(4) 0.589(3) 0.4985(17) 0.115(7) Uiso 0.128(7) 1 d G U P D -1
H92 H 0.488507 0.641649 0.506460 0.138 Uiso 0.128(7) 1 calc R . P D -1
C96 C 0.611(4) 0.570(4) 0.5022(17) 0.119(8) Uiso 0.128(7) 1 d G U P D -1
H96 H 0.656528 0.609551 0.512646 0.143 Uiso 0.128(7) 1 calc R . P D -1
C100 C 0.644(3) 0.490(4) 0.4904(18) 0.121(8) Uiso 0.128(7) 1 d G U P D -1
H100 H 0.711072 0.477589 0.492858 0.145 Uiso 0.128(7) 1 calc R . P D -1
C97 C 0.576(4) 0.431(3) 0.4748(18) 0.123(8) Uiso 0.128(7) 1 d G U P D -1
H97 H 0.597595 0.377725 0.466883 0.147 Uiso 0.128(7) 1 calc R . P D -1
C93 C 0.475(4) 0.450(4) 0.4711(17) 0.121(7) Uiso 0.128(7) 1 d G U P D -1
H93 H 0.429573 0.409821 0.460697 0.145 Uiso 0.128(7) 1 calc R . P D -1
C195 C 0.4189(14) 0.5296(16) 0.4704(7) 0.122(6) Uiso 0.372(7) 1 d . U P D -2
H195 H 0.378669 0.547537 0.449780 0.147 Uiso 0.372(7) 1 calc R . P D -2
C190 C 0.5209(15) 0.5236(16) 0.4693(6) 0.111(6) Uiso 0.372(7) 1 d G U P D -2
H190 H 0.548857 0.537446 0.447947 0.133 Uiso 0.372(7) 1 calc R . P D -2
C192 C 0.5811(11) 0.4969(17) 0.5002(7) 0.114(6) Uiso 0.372(7) 1 d G U P D -2
H192 H 0.649341 0.492810 0.499424 0.136 Uiso 0.372(7) 1 calc R . P D -2
C194 C 0.5394(16) 0.4762(17) 0.5321(6) 0.117(7) Uiso 0.372(7) 1 d G U P D -2
H194 H 0.579638 0.458266 0.552734 0.140 Uiso 0.372(7) 1 calc R . P D -2
C198 C 0.4374(17) 0.4822(17) 0.5332(7) 0.130(7) Uiso 0.372(7) 1 d G U P D -2
H198 H 0.409451 0.468357 0.554568 0.156 Uiso 0.372(7) 1 calc R . P D -2
C200 C 0.3772(11) 0.5089(17) 0.5024(8) 0.130(7) Uiso 0.372(7) 1 d G U P D -2
H200 H 0.308966 0.512992 0.503091 0.156 Uiso 0.372(7) 1 calc R . P D -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
Re1 C1 2.030(4) . ?
Re1 C5 1.902(6) . ?
Re1 C9 2.321(5) . ?
Re1 C8 2.334(5) . ?
Re1 C11 2.317(5) . ?
Re1 C7 2.346(5) . ?
Re1 C6 1.874(7) . ?
Re1 C10 2.327(5) . ?
O6 C6 1.177(8) . ?
Al1 O3 1.703(4) . ?
Al1 O1 1.758(3) . ?
Al1 N2 1.881(4) . ?
Al1 N1 1.871(4) . ?
Al2 N4 1.894(4) . ?
Al2 N3 1.885(5) . ?
Al2 O2 1.757(3) . ?
Al2 C4 1.990(5) . ?
O5 C5 1.149(7) . ?
O4 C4 1.246(6) . ?
O3 C3 1.353(6) . ?
O1 C1 1.330(6) . ?
C1 C2 1.497(6) . ?
N2 C21 1.464(6) . ?
N2 C19 1.323(7) . ?
N4 C47 1.342(8) . ?
N4 C61 1.442(9) . ?
N3 C49 1.447(6) . ?
N3 C45 1.339(7) . ?
C25 C24 1.381(8) . ?
C25 C26 1.397(8) . ?
C42 C0AA 1.523(10) . ?
C42 C38 1.517(8) . ?
C42 C43 1.492(11) . ?
C49 C54 1.386(8) . ?
C49 C50 1.400(7) . ?
C58 C54 1.524(8) . ?
C58 C59 1.517(11) . ?
C58 C60 1.525(11) . ?
O2 C2 1.372(6) . ?
N1 C17 1.333(7) . ?
N1 C33 1.461(6) . ?
C23 C24 1.372(9) . ?
C23 C22 1.385(7) . ?
C4 C3 1.494(7) . ?
C67 C62 1.504(9) . ?
C67 C69 1.543(9) . ?
C67 C68 1.548(9) . ?
C16 C17 1.506(7) . ?
C39 C41 1.530(10) . ?
C39 C34 1.514(8) . ?
C39 C40 1.524(9) . ?
C21 C22 1.404(7) . ?
C21 C26 1.405(8) . ?
C13 C8 1.500(7) . ?
C19 C20 1.497(7) . ?
C19 C18 1.427(7) . ?
C22 C27 1.511(8) . ?
C9 C8 1.423(8) . ?
C9 C14 1.494(9) . ?
C9 C10 1.412(8) . ?
C3 C2 1.407(7) . ?
C51 C52 1.378(9) . ?
C51 C50 1.393(7) . ?
C8 C7 1.423(8) . ?
C55 C50 1.553(10) . ?
C55 C56 1.516(11) . ?
C55 C57 1.550(13) . ?
C62 C63 1.392(11) . ?
C62 C61 1.415(9) . ?
C46 C47 1.404(10) . ?
C46 C45 1.391(8) . ?
C27 C28 1.535(9) . ?
C27 C29 1.523(9) . ?
C17 C18 1.404(7) . ?
C48 C47 1.519(8) . ?
C54 C53 1.405(8) . ?
C37 C36 1.372(9) . ?
C37 C38 1.392(8) . ?
C32 C30 1.517(11) . ?
C12 C7 1.494(8) . ?
C36 C35 1.377(9) . ?
C11 C2AA 1.503(8) . ?
C11 C7 1.436(8) . ?
C11 C10 1.421(9) . ?
C52 C53 1.373(9) . ?
C50 C155 1.49(3) . ?
C44 C45 1.490(9) . ?
C38 C33 1.408(8) . ?
C35 C34 1.396(8) . ?
C26 C30 1.515(8) . ?
C31 C30 1.549(11) . ?
C63 C64 1.346(13) . ?
C15 C10 1.514(8) . ?
C71 C70 1.512(18) . ?
C70 C72 1.553(19) . ?
C70 C66 1.667(16) . ?
C64 C65 1.369(16) . ?
C33 C34 1.416(7) . ?
C66 C61 1.405(10) . ?
C66 C65 1.391(15) . ?
C66 C170 1.31(2) . ?
C172 C170 1.53(3) . ?
C170 C171 1.54(3) . ?
C156 C155 1.56(3) . ?
C155 C157 1.52(4) . ?
C81 C83 1.3900 . ?
C81 C84 1.3900 . ?
C83 C86 1.3900 . ?
C86 C89 1.3900 . ?
C89 C80 1.3900 . ?
C80 C84 1.3900 . ?
C181 C183 1.3900 . ?
C181 C180 1.3900 . ?
C183 C185 1.3900 . ?
C185 C189 1.3900 . ?
C189 C186 1.3900 . ?
C186 C180 1.3900 . ?
C90 C92 1.3900 . ?
C90 C93 1.3900 . ?
C92 C96 1.3900 . ?
C96 C100 1.3900 . ?
C100 C97 1.3900 . ?
C97 C93 1.3900 . ?
C195 C190 1.3900 . ?
C195 C200 1.3900 . ?
C190 C192 1.3900 . ?
C192 C194 1.3900 . ?
C194 C198 1.3900 . ?
C198 C200 1.3900 . ?

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
C1 Re1 C9 128.82(18) . . ?
C1 Re1 C8 100.35(17) . . ?
C1 Re1 C11 132.7(2) . . ?
C1 Re1 C7 101.92(18) . . ?
C1 Re1 C10 159.14(19) . . ?
C5 Re1 C1 89.43(19) . . ?
C5 Re1 C9 141.67(19) . . ?
C5 Re1 C8 151.9(2) . . ?
C5 Re1 C11 95.0(2) . . ?
C5 Re1 C7 116.9(2) . . ?
C5 Re1 C10 107.1(2) . . ?
C9 Re1 C8 35.59(19) . . ?
C9 Re1 C7 59.3(2) . . ?
C9 Re1 C10 35.37(19) . . ?
C8 Re1 C7 35.40(19) . . ?
C11 Re1 C9 59.1(2) . . ?
C11 Re1 C8 59.12(18) . . ?
C11 Re1 C7 35.86(19) . . ?
C11 Re1 C10 35.6(2) . . ?
C6 Re1 C1 93.7(2) . . ?
C6 Re1 C5 85.9(3) . . ?
C6 Re1 C9 92.9(3) . . ?
C6 Re1 C8 119.2(3) . . ?
C6 Re1 C11 133.5(2) . . ?
C6 Re1 C7 152.0(2) . . ?
C6 Re1 C10 99.9(2) . . ?
C10 Re1 C8 59.17(18) . . ?
C10 Re1 C7 59.56(19) . . ?
O3 Al1 O1 103.71(17) . . ?
O3 Al1 N2 116.85(18) . . ?
O3 Al1 N1 116.73(19) . . ?
O1 Al1 N2 108.30(18) . . ?
O1 Al1 N1 111.81(17) . . ?
N1 Al1 N2 99.49(18) . . ?
N4 Al2 C4 116.34(19) . . ?
N3 Al2 N4 98.1(2) . . ?
N3 Al2 C4 119.2(2) . . ?
O2 Al2 N4 119.6(2) . . ?
O2 Al2 N3 114.24(18) . . ?
O2 Al2 C4 91.16(18) . . ?
C3 O3 Al1 118.8(3) . . ?
C1 O1 Al1 129.6(3) . . ?
O1 C1 Re1 118.7(3) . . ?
O1 C1 C2 114.0(4) . . ?
C2 C1 Re1 127.3(3) . . ?
C21 N2 Al1 124.1(3) . . ?
C19 N2 Al1 117.8(3) . . ?
C19 N2 C21 118.1(4) . . ?
C47 N4 Al2 119.6(4) . . ?
C47 N4 C61 118.3(5) . . ?
C61 N4 Al2 121.5(4) . . ?
C49 N3 Al2 120.9(3) . . ?
C45 N3 Al2 121.4(4) . . ?
C45 N3 C49 117.6(5) . . ?
C24 C25 C26 120.8(5) . . ?
C38 C42 C0AA 109.9(6) . . ?
C43 C42 C0AA 111.1(7) . . ?
C43 C42 C38 111.9(7) . . ?
C54 C49 N3 120.6(4) . . ?
C54 C49 C50 122.0(5) . . ?
C50 C49 N3 117.4(5) . . ?
C54 C58 C60 110.8(5) . . ?
C59 C58 C54 111.1(6) . . ?
C59 C58 C60 110.4(6) . . ?
C2 O2 Al2 112.7(3) . . ?
C17 N1 Al1 116.3(3) . . ?
C17 N1 C33 118.3(4) . . ?
C33 N1 Al1 125.4(3) . . ?
O5 C5 Re1 175.7(4) . . ?
C24 C23 C22 121.6(5) . . ?
C23 C24 C25 120.0(5) . . ?
O4 C4 Al2 137.0(4) . . ?
O4 C4 C3 119.7(4) . . ?
C3 C4 Al2 103.3(3) . . ?
C62 C67 C69 112.0(5) . . ?
C62 C67 C68 111.7(6) . . ?
C69 C67 C68 110.3(5) . . ?
C34 C39 C41 110.8(5) . . ?
C34 C39 C40 110.8(6) . . ?
C40 C39 C41 110.3(6) . . ?
C22 C21 N2 119.1(4) . . ?
C22 C21 C26 120.9(4) . . ?
C26 C21 N2 120.0(4) . . ?
N2 C19 C20 121.3(4) . . ?
N2 C19 C18 122.3(4) . . ?
C18 C19 C20 116.4(5) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C27 119.1(5) . . ?
C21 C22 C27 122.6(4) . . ?
C8 C9 Re1 72.7(3) . . ?
C8 C9 C14 126.5(5) . . ?
C14 C9 Re1 122.8(4) . . ?
C10 C9 Re1 72.5(3) . . ?
C10 C9 C8 108.5(5) . . ?
C10 C9 C14 124.9(5) . . ?
O3 C3 C4 118.2(4) . . ?
O3 C3 C2 127.6(4) . . ?
C2 C3 C4 114.2(4) . . ?
C52 C51 C50 121.2(5) . . ?
O2 C2 C1 117.4(4) . . ?
O2 C2 C3 118.6(4) . . ?
C3 C2 C1 124.0(4) . . ?
C13 C8 Re1 126.3(3) . . ?
C9 C8 Re1 71.7(3) . . ?
C9 C8 C13 126.9(5) . . ?
C9 C8 C7 108.4(4) . . ?
C7 C8 Re1 72.7(3) . . ?
C7 C8 C13 124.4(5) . . ?
C56 C55 C50 113.7(6) . . ?
C56 C55 C57 108.7(7) . . ?
C57 C55 C50 109.2(8) . . ?
C63 C62 C67 118.1(7) . . ?
C63 C62 C61 117.4(7) . . ?
C61 C62 C67 124.5(6) . . ?
C45 C46 C47 128.2(5) . . ?
C22 C27 C28 108.9(5) . . ?
C22 C27 C29 112.8(5) . . ?
C29 C27 C28 111.2(6) . . ?
N1 C17 C16 120.6(5) . . ?
N1 C17 C18 122.9(4) . . ?
C18 C17 C16 116.5(5) . . ?
C17 C18 C19 127.3(5) . . ?
N4 C47 C46 123.7(5) . . ?
N4 C47 C48 120.4(7) . . ?
C46 C47 C48 115.9(6) . . ?
C49 C54 C58 123.9(5) . . ?
C49 C54 C53 118.1(5) . . ?
C53 C54 C58 118.0(5) . . ?
C36 C37 C38 121.1(6) . . ?
C37 C36 C35 120.6(6) . . ?
C2AA C11 Re1 125.5(4) . . ?
C7 C11 Re1 73.2(3) . . ?
C7 C11 C2AA 125.3(6) . . ?
C10 C11 Re1 72.6(3) . . ?
C10 C11 C2AA 125.8(6) . . ?
C10 C11 C7 108.6(5) . . ?
C53 C52 C51 120.2(5) . . ?
C49 C50 C55 121.5(5) . . ?
C49 C50 C155 122.9(11) . . ?
C51 C50 C49 117.8(5) . . ?
C51 C50 C55 120.4(5) . . ?
C51 C50 C155 117.1(11) . . ?
C8 C7 Re1 71.9(3) . . ?
C8 C7 C12 125.6(5) . . ?
C8 C7 C11 106.8(5) . . ?
C12 C7 Re1 128.7(4) . . ?
C11 C7 Re1 71.0(3) . . ?
C11 C7 C12 127.0(5) . . ?
O6 C6 Re1 172.9(6) . . ?
C37 C38 C42 118.1(5) . . ?
C37 C38 C33 118.8(5) . . ?
C33 C38 C42 123.1(5) . . ?
C36 C35 C34 120.6(6) . . ?
C25 C26 C21 118.3(5) . . ?
C25 C26 C30 118.2(5) . . ?
C21 C26 C30 123.5(5) . . ?
C64 C63 C62 121.8(9) . . ?
C32 C30 C31 111.4(6) . . ?
C26 C30 C32 110.2(6) . . ?
C26 C30 C31 111.5(6) . . ?
C71 C70 C72 109.4(11) . . ?
C71 C70 C66 108.7(11) . . ?
C72 C70 C66 115.9(8) . . ?
C63 C64 C65 120.8(9) . . ?
C38 C33 N1 121.5(4) . . ?
C38 C33 C34 120.0(5) . . ?
C34 C33 N1 118.5(4) . . ?
N3 C45 C46 122.3(5) . . ?
N3 C45 C44 120.0(5) . . ?
C46 C45 C44 117.7(5) . . ?
C35 C34 C39 116.8(5) . . ?
C35 C34 C33 118.8(5) . . ?
C33 C34 C39 124.4(5) . . ?
C52 C53 C54 120.8(6) . . ?
C9 C10 Re1 72.1(3) . . ?
C9 C10 C11 107.6(5) . . ?
C9 C10 C15 125.4(6) . . ?
C11 C10 Re1 71.8(3) . . ?
C11 C10 C15 126.7(6) . . ?
C15 C10 Re1 126.1(4) . . ?
C61 C66 C70 116.6(8) . . ?
C65 C66 C70 125.4(8) . . ?
C65 C66 C61 117.7(8) . . ?
C170 C66 C61 132.0(12) . . ?
C170 C66 C65 109.2(12) . . ?
C62 C61 N4 119.4(5) . . ?
C66 C61 N4 119.6(6) . . ?
C66 C61 C62 121.0(7) . . ?
C64 C65 C66 121.2(9) . . ?
C66 C170 C172 105.6(16) . . ?
C66 C170 C171 124.3(18) . . ?
C172 C170 C171 108.6(18) . . ?
C50 C155 C156 105.5(18) . . ?
C50 C155 C157 118(2) . . ?
C157 C155 C156 109(2) . . ?
C83 C81 C84 120.0 . . ?
C81 C83 C86 120.0 . . ?
C89 C86 C83 120.0 . . ?
C86 C89 C80 120.0 . . ?
C84 C80 C89 120.0 . . ?
C80 C84 C81 120.0 . . ?
C183 C181 C180 120.0 . . ?
C181 C183 C185 120.0 . . ?
C189 C185 C183 120.0 . . ?
C185 C189 C186 120.0 . . ?
C180 C186 C189 120.0 . . ?
C186 C180 C181 120.0 . . ?
C92 C90 C93 120.0 . . ?
C96 C92 C90 120.0 . . ?
C100 C96 C92 120.00(6) . . ?
C96 C100 C97 120.0 . . ?
C93 C97 C100 120.0 . . ?
C97 C93 C90 120.0 . . ?
C190 C195 C200 120.0 . . ?
C195 C190 C192 120.0 . . ?
C190 C192 C194 120.0 . . ?
C192 C194 C198 120.0 . . ?
C200 C198 C194 120.0 . . ?
C198 C200 C195 120.0 . . ?

_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 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.883
####################################################################### 
# 
# 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_3-Mo
_database_code_depnum_ccdc_archive 'CCDC 2095252'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H82 Al2 Mo N4 O8, 0.13(C7 H8), 0.13(C6 H14)'
_chemical_formula_sum            'C67.62 H84.75 Al2 Mo N4 O8'
_chemical_formula_weight         1231.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H82 N4 O8 Al2 Mo'
_chemical_oxdiff_usercomment     RK560
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'
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                   28.5349(5)
_cell_length_b                   20.7875(3)
_cell_length_c                   26.1992(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.641(2)
_cell_angle_gamma                90
_cell_volume                     14342.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12708
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      72.9750
_cell_measurement_theta_min      3.6110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -2 -16 0.1463
-2 -4 16 0.1639
0 13 -6 0.1950
-2 12 8 0.2053
1 -13 -1 0.2054
17 -1 -1 0.0643
-17 1 1 0.0643
-15 -3 14 0.1532
-12 -9 -1 0.1395
16 7 -6 0.1462

_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.129
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
2.9195 -1.9923 -15.9580 -0.2181 -0.0390 0.9495
-1.9119 -4.0065 15.9459 0.6396 0.0335 -0.7970
-0.0450 12.9995 -5.9622 -1.0335 -0.0671 -0.0083
-1.9707 11.9933 7.9946 -0.6475 -0.0448 -0.7714
1.0083 -12.9963 -1.0168 0.8746 0.0602 0.4036
17.0332 -1.0082 -1.0800 0.2500 -0.9336 -0.1322
-17.0332 1.0082 1.0800 -0.2500 0.9336 0.1322
-14.9529 -2.9988 14.0176 0.3648 0.7648 -0.5412
-12.0243 -8.9905 -0.9489 0.4440 0.7523 0.4602
15.9961 6.9928 -6.0471 -0.4301 -0.9100 -0.0483

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27591
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.656
_diffrn_reflns_theta_min         3.356
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 176.00   1.00   23.77    --  105.13 125.00 120.00   83
  2  ω     73.00 167.00   1.00   23.77    --  105.13  77.00 -90.00   94
  3  ω     75.00 151.00   1.00   23.77    --  105.13 125.00-180.00   76
  4  ω     37.00 133.00   1.00   23.77    --  105.13 -61.00 120.00   96
  5  ω   -110.00 -18.00   1.00    4.36    --  -42.23 -57.00-150.00   92
  6  ω   -117.00 -27.00   1.00    4.36    --  -42.23 -38.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121851000
_diffrn_orient_matrix_UB_12      -0.0682603000
_diffrn_orient_matrix_UB_13      0.0244189000
_diffrn_orient_matrix_UB_21      -0.0557342000
_diffrn_orient_matrix_UB_22      -0.0084290000
_diffrn_orient_matrix_UB_23      -0.0066993000
_diffrn_orient_matrix_UB_31      -0.0130971000
_diffrn_orient_matrix_UB_32      -0.0274995000
_diffrn_orient_matrix_UB_33      -0.0584618000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16366
_reflns_number_total             27591
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         27591
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      0.942
_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)+(0.1489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2193
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.372(13)
 0.628(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C73-C80
 1.5 with sigma of 0.02
 C67-C68 = C68-C69 = C69-C70 = C70-C71 = C71-C72
 1.55 with sigma of 0.02
 C67-C69 = C68-C70 = C69-C71 = C70-C72
 2.26 with sigma of 0.02
 C78-C80 \\sim C80-C74
 with sigma of 0.01
4. Restrained planarity
 C80, C76, H76, C77, C75, H77, C78, C74, H75, H78, C73
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C73 \\sim C76 \\sim C77 \\sim C75 \\sim C78 \\sim C74 \\sim C80: within 4A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C69 \\sim C72 \\sim C71 \\sim C70 \\sim C68 \\sim C67: within 8A with sigma of
0.1 and sigma for terminal atoms of 0.1
6. Others
 Fixed Sof: C76(0.25) H76(0.25) C77(0.25) H77(0.25) C78(0.25) H78(0.25)
 C73(0.25) C74(0.25) H74(0.25) C75(0.25) H75(0.25) C80(0.25) H80A(0.25)
 H80B(0.25) H80C(0.25) C72(0.25) H72A(0.25) H72B(0.25) H72C(0.25) C70(0.25)
 H70A(0.25) H70B(0.25) C68(0.25) H68A(0.25) H68B(0.25) C69(0.25) H69A(0.25)
 H69B(0.25) C67(0.25) H67A(0.25) H67B(0.25) H67C(0.25) C71(0.25) H71A(0.25)
 H71B(0.25)
7.a Ternary CH refined with riding coordinates:
 C64B(H64B), C29A(H29A), C29B(H29B), C46B(H46B), C64A(H64A), C61A(H61A),
 C58A(H58A), C61B(H61B), C20A(H20A), C32B(H32B), C46A(H46A), C32A(H32A),
 C49A(H49A), C58B(H58B), C49B(H49B), C20B(H20B)
7.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B)
7.c Me refined with riding coordinates:
 C80(H80A,H80B,H80C), C72(H72A,H72B,H72C), C67(H67A,H67B,H67C)
7.d Aromatic/amide H refined with riding coordinates:
 C44B(H44B), C37B(H37B), C27B(H27B), C56A(H56A), C42B(H42B), C18A(H18A),
 C11B(H11B), C11A(H11A), C17A(H17A), C37A(H37A), C43B(H43B), C26A(H26A),
 C55A(H55A), C54A(H54A), C42A(H42A), C25B(H25B), C27A(H27A), C25A(H25A),
 C26B(H26B), C44A(H44A), C43A(H43A), C56B(H56B), C18B(H18B), C16B(H16B),
 C55B(H55B), C17B(H17B), C16A(H16A), C54B(H54B), C76(H76), C77(H77), C78(H78),
 C74(H74), C75(H75)
7.e Fitted hexagon refined as free rotating group:
 C76(C77,C78,C73,C74,C75)
7.f Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C65A(H65D,H65E,H65F), C39A(H39D,H39E,H39F), C65B(H65A,
 H65B,H65C), C35B(H35A,H35B,H35C), C30A(H30D,H30E,H30F), C47A(H47D,H47E,H47F),
 C9B(H9BA,H9BB,H9BC), C13B(H13A,H13B,H13C), C47B(H47A,H47B,H47C), C63B(H63A,
 H63B,H63C), C66A(H66D,H66E,H66F), C48B(H48A,H48B,H48C), C66B(H66A,H66B,H66C),
 C13A(H13D,H13E,H13F), C35A(H35D,H35E,H35F), C48A(H48D,H48E,H48F), C39B(H39A,
 H39B,H39C), C60A(H60D,H60E,H60F), C51B(H51A,H51B,H51C), C60B(H60A,H60B,H60C),
 C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F), C30B(H30A,H30B,H30C), C22A(H22D,
 H22E,H22F), C63A(H63D,H63E,H63F), C34B(H34A,H34B,H34C), C59A(H59D,H59E,H59F),
 C21A(H21D,H21E,H21F), C33B(H33A,H33B,H33C), C21B(H21A,H21B,H21C), C31A(H31D,
 H31E,H31F), C62A(H62D,H62E,H62F), C22B(H22A,H22B,H22C), C51A(H51D,H51E,H51F),
 C59B(H59A,H59B,H59C), C62B(H62A,H62B,H62C), C50B(H50A,H50B,H50C), C31B(H31A,
 H31B,H31C), C50A(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mo1B Mo 0.24223(2) 0.71383(2) 0.41122(2) 0.04020(11) Uani 1 1 d . . . . .
Mo1A Mo 0.26162(2) 0.21487(2) 0.32256(2) 0.04047(11) Uani 1 1 d . . . . .
Al3A Al 0.16476(5) 0.37742(6) 0.40744(5) 0.0347(3) Uani 1 1 d . . . . .
Al6B Al 0.35465(4) 0.65606(6) 0.31883(5) 0.0332(3) Uani 1 1 d . . . . .
Al3B Al 0.33402(5) 0.87605(6) 0.32333(5) 0.0337(3) Uani 1 1 d . . . . .
Al6A Al 0.15596(5) 0.15670(6) 0.42164(5) 0.0356(3) Uani 1 1 d . . . . .
C3A C 0.15959(14) 0.2836(2) 0.41554(16) 0.0325(8) Uani 1 1 d . . . . .
C3B C 0.34453(15) 0.7826(2) 0.31878(16) 0.0333(8) Uani 1 1 d . . . . .
O2B O 0.29786(11) 0.83925(13) 0.35743(12) 0.0374(6) Uani 1 1 d . . . . .
O1B O 0.31692(11) 0.66723(13) 0.35801(12) 0.0348(6) Uani 1 1 d . . . . .
O1A O 0.19315(11) 0.16923(14) 0.38242(12) 0.0379(6) Uani 1 1 d . . . . .
C1B C 0.29646(15) 0.72132(19) 0.36788(16) 0.0321(8) Uani 1 1 d . . . . .
O2A O 0.20181(11) 0.34232(14) 0.37353(12) 0.0375(6) Uani 1 1 d . . . . .
C1A C 0.20975(14) 0.22340(19) 0.36806(15) 0.0312(8) Uani 1 1 d . . . . .
C2A C 0.19058(15) 0.27950(19) 0.38557(16) 0.0322(8) Uani 1 1 d . . . . .
O3A O 0.14128(11) 0.23421(15) 0.43525(12) 0.0394(7) Uani 1 1 d . . . . .
O3B O 0.36582(11) 0.73400(14) 0.30262(12) 0.0376(6) Uani 1 1 d . . . . .
C2B C 0.31316(15) 0.7776(2) 0.34851(16) 0.0334(8) Uani 1 1 d . . . . .
N3A N 0.10940(14) 0.42939(19) 0.36655(15) 0.0413(8) Uani 1 1 d . . . . .
N3B N 0.38703(14) 0.93181(17) 0.36261(14) 0.0388(8) Uani 1 1 d . . . . .
C23B C 0.29426(17) 0.6198(2) 0.20243(17) 0.0396(9) Uani 1 1 d . . . . .
C14B C 0.46161(17) 0.6303(2) 0.3911(2) 0.0455(11) Uani 1 1 d . . . . .
N1A N 0.10201(13) 0.10188(18) 0.38366(15) 0.0409(8) Uani 1 1 d . . . . .
N4A N 0.19611(13) 0.43383(17) 0.46628(15) 0.0375(7) Uani 1 1 d . . . . .
N1B N 0.41083(14) 0.60528(18) 0.35763(16) 0.0420(8) Uani 1 1 d . . . . .
N2B N 0.32193(13) 0.59992(17) 0.25944(15) 0.0367(7) Uani 1 1 d . . . . .
C41B C 0.43556(17) 0.9064(2) 0.46175(18) 0.0406(9) Uani 1 1 d . . . . .
C52A C 0.23771(16) 0.4105(2) 0.51489(18) 0.0391(9) Uani 1 1 d . . . . .
N2A N 0.19168(14) 0.10356(17) 0.48182(14) 0.0388(8) Uani 1 1 d . . . . .
C40B C 0.43131(16) 0.9046(2) 0.40620(18) 0.0394(9) Uani 1 1 d . . . . .
C14A C 0.05036(17) 0.1228(2) 0.3506(2) 0.0448(10) Uani 1 1 d . . . . .
C44B C 0.51048(19) 0.8483(3) 0.4332(2) 0.0533(12) Uani 1 1 d . . . . .
H44B H 0.535633 0.828906 0.424102 0.064 Uiso 1 1 calc R . . . .
C36A C 0.10688(19) 0.4920(3) 0.3771(2) 0.0508(12) Uani 1 1 d . . . . .
C40A C 0.06667(17) 0.4001(2) 0.3227(2) 0.0460(11) Uani 1 1 d . . . . .
C64B C 0.43194(19) 0.6532(2) 0.4695(2) 0.0493(11) Uani 1 1 d . . . . .
H64B H 0.400949 0.632534 0.443784 0.059 Uiso 1 1 calc R . . . .
C19B C 0.47137(18) 0.6506(2) 0.4445(2) 0.0479(11) Uani 1 1 d . . . . .
N4B N 0.29995(14) 0.93023(18) 0.26340(15) 0.0408(8) Uani 1 1 d . . . . .
C10A C 0.11579(17) 0.0401(2) 0.38102(19) 0.0422(10) Uani 1 1 d . . . . .
C12B C 0.32216(16) 0.5387(2) 0.27362(19) 0.0407(9) Uani 1 1 d . . . . .
C37B C 0.3509(2) 1.0231(2) 0.3044(2) 0.0499(12) Uani 1 1 d . . . . .
H37B H 0.353110 1.067401 0.301268 0.060 Uiso 1 1 calc R . . . .
C24B C 0.24776(18) 0.6515(2) 0.18740(19) 0.0437(10) Uani 1 1 d . . . . .
C12A C 0.19492(17) 0.0423(2) 0.46785(19) 0.0420(10) Uani 1 1 d . . . . .
C29A C 0.29024(18) 0.1718(2) 0.5124(2) 0.0458(10) Uani 1 1 d . . . . .
H29A H 0.267132 0.157536 0.475715 0.055 Uiso 1 1 calc R . . . .
C28A C 0.1981(2) 0.1106(2) 0.57804(19) 0.0475(11) Uani 1 1 d . . . . .
C24A C 0.26548(19) 0.1576(2) 0.55325(19) 0.0443(10) Uani 1 1 d . . . . .
C28B C 0.3159(2) 0.6068(3) 0.1634(2) 0.0509(11) Uani 1 1 d . . . . .
C38B C 0.31100(19) 0.9925(2) 0.26219(19) 0.0453(10) Uani 1 1 d . . . . .
C27B C 0.2889(2) 0.6271(3) 0.1086(2) 0.0602(14) Uani 1 1 d . . . . .
H27B H 0.302238 0.618962 0.081964 0.072 Uiso 1 1 calc R . . . .
C53A C 0.28751(18) 0.4222(2) 0.5206(2) 0.0478(11) Uani 1 1 d . . . . .
C8A C 0.3032(2) 0.2013(2) 0.2776(2) 0.0500(11) Uani 1 1 d . . . . .
C5B C 0.24353(19) 0.8082(3) 0.4273(2) 0.0519(12) Uani 1 1 d . . . . .
C56A C 0.2661(2) 0.3571(3) 0.6029(2) 0.0548(13) Uani 1 1 d . . . . .
H56A H 0.259237 0.334895 0.630022 0.066 Uiso 1 1 calc R . . . .
C29B C 0.22253(17) 0.6638(2) 0.2283(2) 0.0473(11) Uani 1 1 d . . . . .
H29B H 0.248957 0.659857 0.265565 0.057 Uiso 1 1 calc R . . . .
C38A C 0.18298(18) 0.4954(2) 0.4661(2) 0.0444(10) Uani 1 1 d . . . . .
C10B C 0.40079(19) 0.5428(2) 0.3611(2) 0.0468(11) Uani 1 1 d . . . . .
O5B O 0.23996(17) 0.8628(2) 0.4354(2) 0.0725(12) Uani 1 1 d . . . . .
C45B C 0.46852(17) 0.8751(2) 0.3914(2) 0.0457(10) Uani 1 1 d . . . . .
C46B C 0.3956(2) 0.9361(3) 0.4789(2) 0.0511(11) Uani 1 1 d . . . . .
H46B H 0.371674 0.959778 0.447197 0.061 Uiso 1 1 calc R . . . .
C23A C 0.21937(18) 0.1240(2) 0.53885(18) 0.0424(10) Uani 1 1 d . . . . .
C57A C 0.22612(19) 0.3768(2) 0.55470(18) 0.0442(10) Uani 1 1 d . . . . .
C15A C 0.01428(19) 0.1214(3) 0.3747(2) 0.0540(12) Uani 1 1 d . . . . .
C42B C 0.47879(19) 0.8790(2) 0.50131(19) 0.0478(11) Uani 1 1 d . . . . .
H42B H 0.482831 0.880606 0.538244 0.057 Uiso 1 1 calc R . . . .
C18A C -0.01179(18) 0.1635(3) 0.2658(2) 0.0559(13) Uani 1 1 d . . . . .
H18A H -0.020650 0.177893 0.229643 0.067 Uiso 1 1 calc R . . . .
C15B C 0.49829(19) 0.6342(3) 0.3673(3) 0.0593(14) Uani 1 1 d . . . . .
C11B C 0.35598(19) 0.5141(2) 0.3241(2) 0.0484(11) Uani 1 1 d . . . . .
H11B H 0.347887 0.474033 0.334318 0.058 Uiso 1 1 calc R . . . .
C64A C 0.07721(18) 0.1517(2) 0.2703(2) 0.0467(11) Uani 1 1 d . . . . .
H64A H 0.109425 0.133302 0.295498 0.056 Uiso 1 1 calc R . . . .
C52B C 0.26012(18) 0.9031(2) 0.21510(19) 0.0445(10) Uani 1 1 d . . . . .
C19A C 0.03860(17) 0.1443(2) 0.2965(2) 0.0458(11) Uani 1 1 d . . . . .
C7B C 0.2373(2) 0.6186(3) 0.3867(3) 0.0597(13) Uani 1 1 d . . . . .
C11A C 0.16193(18) 0.0152(2) 0.41783(19) 0.0464(10) Uani 1 1 d . . . . .
H11A H 0.171948 -0.023868 0.408004 0.056 Uiso 1 1 calc R . . . .
C17A C -0.04770(19) 0.1614(3) 0.2879(3) 0.0649(16) Uani 1 1 d . . . . .
H17A H -0.080830 0.173882 0.266714 0.078 Uiso 1 1 calc R . . . .
C9A C 0.0805(2) -0.0037(2) 0.3374(2) 0.0529(12) Uani 1 1 d . . . . .
H9AA H 0.047106 -0.001170 0.338083 0.079 Uiso 1 1 calc GR . . . .
H9AB H 0.092654 -0.047098 0.344684 0.079 Uiso 1 1 calc GR . . . .
H9AC H 0.079099 0.009347 0.301731 0.079 Uiso 1 1 calc GR . . . .
O7B O 0.2335(2) 0.5679(2) 0.3708(2) 0.0850(14) Uani 1 1 d . . . . .
C36B C 0.38770(19) 0.9946(2) 0.3509(2) 0.0452(10) Uani 1 1 d . . . . .
C6B C 0.1754(2) 0.7322(3) 0.3483(3) 0.0554(13) Uani 1 1 d . . . . .
C41A C 0.06374(19) 0.4022(3) 0.2684(2) 0.0508(12) Uani 1 1 d . . . . .
O8A O 0.32604(17) 0.1929(2) 0.24955(19) 0.0687(11) Uani 1 1 d . . . . .
C65A C 0.0854(2) 0.2235(3) 0.2638(2) 0.0546(12) Uani 1 1 d . . . . .
H65D H 0.054602 0.242073 0.238035 0.082 Uiso 1 1 calc GR . . . .
H65E H 0.112030 0.228949 0.250302 0.082 Uiso 1 1 calc GR . . . .
H65F H 0.094762 0.244374 0.299002 0.082 Uiso 1 1 calc GR . . . .
C37A C 0.1422(2) 0.5231(2) 0.4227(2) 0.0520(12) Uani 1 1 d . . . . .
H37A H 0.138204 0.567353 0.424661 0.062 Uiso 1 1 calc R . . . .
C43B C 0.51569(19) 0.8498(2) 0.4880(2) 0.0526(12) Uani 1 1 d . . . . .
H43B H 0.543814 0.831178 0.515391 0.063 Uiso 1 1 calc R . . . .
C26A C 0.2697(2) 0.1645(3) 0.6470(2) 0.0596(14) Uani 1 1 d . . . . .
H26A H 0.286550 0.177963 0.683370 0.071 Uiso 1 1 calc R . . . .
C39A C 0.2118(2) 0.5387(2) 0.5138(2) 0.0575(13) Uani 1 1 d . . . . .
H39D H 0.218333 0.516413 0.547922 0.086 Uiso 1 1 calc GR . . . .
H39E H 0.192000 0.576540 0.512309 0.086 Uiso 1 1 calc GR . . . .
H39F H 0.243384 0.550879 0.511539 0.086 Uiso 1 1 calc GR . . . .
C65B C 0.4196(2) 0.7230(3) 0.4771(3) 0.0608(14) Uani 1 1 d . . . . .
H65A H 0.448288 0.742417 0.505666 0.091 Uiso 1 1 calc GR . . . .
H65B H 0.390753 0.724476 0.487287 0.091 Uiso 1 1 calc GR . . . .
H65C H 0.412118 0.745963 0.443061 0.091 Uiso 1 1 calc GR . . . .
C8B C 0.1996(2) 0.7019(3) 0.4556(3) 0.0579(13) Uani 1 1 d . . . . .
C53B C 0.2093(2) 0.9097(3) 0.2086(2) 0.0540(12) Uani 1 1 d . . . . .
O8B O 0.17724(19) 0.6959(2) 0.4842(2) 0.0854(15) Uani 1 1 d . . . . .
C55A C 0.3156(2) 0.3703(3) 0.6105(2) 0.0637(16) Uani 1 1 d . . . . .
H55A H 0.341906 0.358210 0.643167 0.076 Uiso 1 1 calc R . . . .
C61A C 0.1715(2) 0.3644(3) 0.5488(2) 0.0577(13) Uani 1 1 d . . . . .
H61A H 0.149304 0.370798 0.509944 0.069 Uiso 1 1 calc R . . . .
C35B C 0.4295(2) 1.0373(3) 0.3888(2) 0.0627(15) Uani 1 1 d . . . . .
H35A H 0.426601 1.040468 0.424038 0.094 Uiso 1 1 calc GR . . . .
H35B H 0.426434 1.079425 0.372733 0.094 Uiso 1 1 calc GR . . . .
H35C H 0.461876 1.019317 0.393646 0.094 Uiso 1 1 calc GR . . . .
C30A C 0.2988(2) 0.2435(3) 0.5098(2) 0.0564(13) Uani 1 1 d . . . . .
H30D H 0.267403 0.265948 0.502038 0.085 Uiso 1 1 calc GR . . . .
H30E H 0.310984 0.252162 0.481046 0.085 Uiso 1 1 calc GR . . . .
H30F H 0.323461 0.257838 0.544612 0.085 Uiso 1 1 calc GR . . . .
C5A C 0.2614(2) 0.3118(3) 0.3091(3) 0.0592(13) Uani 1 1 d . . . . .
C58A C 0.3008(2) 0.4549(3) 0.4761(3) 0.0597(14) Uani 1 1 d . . . . .
H58A H 0.269634 0.474459 0.449746 0.072 Uiso 1 1 calc R . . . .
C61B C 0.3291(2) 0.8637(3) 0.1834(2) 0.0613(14) Uani 1 1 d . . . . .
H61B H 0.349718 0.872020 0.222517 0.074 Uiso 1 1 calc R . . . .
C54A C 0.3264(2) 0.4013(3) 0.5699(2) 0.0602(15) Uani 1 1 d . . . . .
H54A H 0.360132 0.408643 0.575155 0.072 Uiso 1 1 calc R . . . .
C47A C 0.0814(3) 0.4798(3) 0.2041(3) 0.0763(18) Uani 1 1 d . . . . .
H47D H 0.058926 0.457358 0.172019 0.114 Uiso 1 1 calc GR . . . .
H47E H 0.108275 0.499319 0.196050 0.114 Uiso 1 1 calc GR . . . .
H47F H 0.062848 0.512597 0.214208 0.114 Uiso 1 1 calc GR . . . .
C42A C 0.0211(2) 0.3753(3) 0.2275(2) 0.0630(15) Uani 1 1 d . . . . .
H42A H 0.017632 0.376487 0.190780 0.076 Uiso 1 1 calc R . . . .
C9B C 0.4370(2) 0.5008(3) 0.4056(2) 0.0650(16) Uani 1 1 d . . . . .
H9BA H 0.470503 0.505300 0.405772 0.097 Uiso 1 1 calc GR . . . .
H9BB H 0.426348 0.456775 0.398571 0.097 Uiso 1 1 calc GR . . . .
H9BC H 0.437133 0.513621 0.440889 0.097 Uiso 1 1 calc GR . . . .
C25B C 0.2229(2) 0.6705(3) 0.1325(2) 0.0584(14) Uani 1 1 d . . . . .
H25B H 0.191825 0.691493 0.121987 0.070 Uiso 1 1 calc R . . . .
C13B C 0.2857(2) 0.4910(2) 0.2346(2) 0.0564(13) Uani 1 1 d . . . . .
H13A H 0.268096 0.511111 0.199432 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.261654 0.477133 0.249756 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.304342 0.454517 0.230011 0.085 Uiso 1 1 calc GR . . . .
C47B C 0.4193(3) 0.9838(3) 0.5269(3) 0.0694(16) Uani 1 1 d . . . . .
H47A H 0.440782 0.960886 0.559281 0.104 Uiso 1 1 calc GR . . . .
H47B H 0.392786 1.005101 0.534470 0.104 Uiso 1 1 calc GR . . . .
H47C H 0.439002 1.015102 0.516981 0.104 Uiso 1 1 calc GR . . . .
C63B C 0.3417(3) 0.7951(3) 0.1705(3) 0.0739(18) Uani 1 1 d . . . . .
H63A H 0.333497 0.764903 0.193586 0.111 Uiso 1 1 calc GR . . . .
H63B H 0.377215 0.792241 0.177585 0.111 Uiso 1 1 calc GR . . . .
H63C H 0.322178 0.785345 0.132379 0.111 Uiso 1 1 calc GR . . . .
C20A C 0.0269(2) 0.1007(3) 0.4338(2) 0.0592(14) Uani 1 1 d . . . . .
H20A H 0.061461 0.115527 0.455522 0.071 Uiso 1 1 calc R . . . .
C57B C 0.2742(2) 0.8717(3) 0.1757(2) 0.0537(12) Uani 1 1 d . . . . .
C32B C 0.3658(2) 0.5731(3) 0.1768(2) 0.0638(15) Uani 1 1 d . . . . .
H32B H 0.379852 0.563157 0.216442 0.077 Uiso 1 1 calc R . . . .
C46A C 0.1040(2) 0.4323(3) 0.2522(2) 0.0592(14) Uani 1 1 d . . . . .
H46A H 0.127117 0.456280 0.284175 0.071 Uiso 1 1 calc R . . . .
C66A C 0.0617(2) 0.1170(3) 0.2148(2) 0.0611(14) Uani 1 1 d . . . . .
H66D H 0.057059 0.072040 0.219852 0.092 Uiso 1 1 calc GR . . . .
H66E H 0.087707 0.122293 0.200430 0.092 Uiso 1 1 calc GR . . . .
H66F H 0.030410 0.134852 0.189208 0.092 Uiso 1 1 calc GR . . . .
C32A C 0.1488(2) 0.0747(3) 0.5648(2) 0.0594(14) Uani 1 1 d . . . . .
H32A H 0.134911 0.064236 0.525269 0.071 Uiso 1 1 calc R . . . .
C48B C 0.3662(2) 0.8839(3) 0.4950(2) 0.0576(13) Uani 1 1 d . . . . .
H48A H 0.350061 0.855934 0.464029 0.086 Uiso 1 1 calc GR . . . .
H48B H 0.340934 0.903534 0.505697 0.086 Uiso 1 1 calc GR . . . .
H48C H 0.389237 0.859466 0.525419 0.086 Uiso 1 1 calc GR . . . .
C66B C 0.4492(2) 0.6173(3) 0.5257(2) 0.0657(15) Uani 1 1 d . . . . .
H66A H 0.457935 0.573720 0.520959 0.099 Uiso 1 1 calc GR . . . .
H66B H 0.422026 0.617329 0.538771 0.099 Uiso 1 1 calc GR . . . .
H66C H 0.478233 0.638593 0.552157 0.099 Uiso 1 1 calc GR . . . .
C27A C 0.2245(2) 0.1316(3) 0.6316(2) 0.0582(13) Uani 1 1 d . . . . .
H27A H 0.211211 0.123145 0.658233 0.070 Uiso 1 1 calc R . . . .
C25A C 0.2897(2) 0.1775(2) 0.6076(2) 0.0526(12) Uani 1 1 d . . . . .
H25A H 0.320125 0.200027 0.617830 0.063 Uiso 1 1 calc R . . . .
C13A C 0.2353(2) -0.0014(3) 0.5071(2) 0.0629(15) Uani 1 1 d . . . . .
H13D H 0.256134 0.022702 0.539050 0.094 Uiso 1 1 calc GR . . . .
H13E H 0.256092 -0.018140 0.488731 0.094 Uiso 1 1 calc GR . . . .
H13F H 0.219434 -0.036281 0.518254 0.094 Uiso 1 1 calc GR . . . .
C26B C 0.2430(3) 0.6591(3) 0.0936(2) 0.0648(15) Uani 1 1 d . . . . .
H26B H 0.225884 0.672660 0.057262 0.078 Uiso 1 1 calc R . . . .
O6B O 0.13485(16) 0.7425(3) 0.3174(2) 0.0829(14) Uani 1 1 d . . . . .
C4B C 0.3003(2) 0.6944(3) 0.4847(3) 0.0656(15) Uani 1 1 d . . . . .
C35A C 0.0639(2) 0.5322(3) 0.3388(3) 0.0745(19) Uani 1 1 d . . . . .
H35D H 0.064395 0.531430 0.302378 0.112 Uiso 1 1 calc GR . . . .
H35E H 0.067731 0.575764 0.352065 0.112 Uiso 1 1 calc GR . . . .
H35F H 0.032212 0.515248 0.337557 0.112 Uiso 1 1 calc GR . . . .
O5A O 0.2654(2) 0.3638(2) 0.3004(3) 0.0956(17) Uani 1 1 d . . . . .
C45A C 0.0286(2) 0.3698(3) 0.3366(3) 0.0609(14) Uani 1 1 d . . . . .
C44A C -0.0124(2) 0.3442(3) 0.2951(3) 0.0726(18) Uani 1 1 d . . . . .
H44A H -0.038062 0.324855 0.303345 0.087 Uiso 1 1 calc R . . . .
C49A C 0.0316(3) 0.3686(4) 0.3954(3) 0.083(2) Uani 1 1 d . . . . .
H49A H 0.066235 0.381785 0.418697 0.100 Uiso 1 1 calc R . . . .
C7A C 0.2631(4) 0.1202(3) 0.3434(4) 0.096(3) Uani 1 1 d . . . . .
C43A C -0.0163(2) 0.3466(3) 0.2416(3) 0.077(2) Uani 1 1 d . . . . .
H43A H -0.044608 0.328728 0.213928 0.092 Uiso 1 1 calc R . . . .
C48A C 0.1350(2) 0.3809(3) 0.2378(2) 0.0682(16) Uani 1 1 d . . . . .
H48D H 0.150997 0.353454 0.269159 0.102 Uiso 1 1 calc GR . . . .
H48E H 0.160582 0.401212 0.227882 0.102 Uiso 1 1 calc GR . . . .
H48F H 0.113068 0.355793 0.207176 0.102 Uiso 1 1 calc GR . . . .
C56B C 0.2354(3) 0.8483(3) 0.1284(2) 0.0680(17) Uani 1 1 d . . . . .
H56B H 0.243688 0.827057 0.101741 0.082 Uiso 1 1 calc R . . . .
C18B C 0.52016(19) 0.6748(3) 0.4758(2) 0.0584(13) Uani 1 1 d . . . . .
H18B H 0.527876 0.688134 0.512058 0.070 Uiso 1 1 calc R . . . .
C58B C 0.1940(2) 0.9409(3) 0.2527(3) 0.0646(15) Uani 1 1 d . . . . .
H58B H 0.224367 0.960867 0.280098 0.078 Uiso 1 1 calc R . . . .
C39B C 0.2798(2) 1.0344(2) 0.2138(2) 0.0603(14) Uani 1 1 d . . . . .
H39A H 0.274806 1.012508 0.179815 0.091 Uiso 1 1 calc GR . . . .
H39B H 0.297289 1.074188 0.215215 0.091 Uiso 1 1 calc GR . . . .
H39C H 0.247401 1.043019 0.215605 0.091 Uiso 1 1 calc GR . . . .
C16B C 0.5454(2) 0.6598(3) 0.3996(3) 0.0692(17) Uani 1 1 d . . . . .
H16B H 0.569895 0.664246 0.384501 0.083 Uiso 1 1 calc R . . . .
C55B C 0.1853(3) 0.8559(3) 0.1203(3) 0.0753(19) Uani 1 1 d . . . . .
H55B H 0.160074 0.841173 0.087784 0.090 Uiso 1 1 calc R . . . .
C17B C 0.5566(2) 0.6789(3) 0.4534(3) 0.0713(18) Uani 1 1 d . . . . .
H17B H 0.588797 0.694604 0.474678 0.086 Uiso 1 1 calc R . . . .
C16A C -0.0353(2) 0.1410(3) 0.3415(3) 0.0640(15) Uani 1 1 d . . . . .
H16A H -0.060339 0.140078 0.356068 0.077 Uiso 1 1 calc R . . . .
C49B C 0.4640(2) 0.8745(3) 0.3314(2) 0.0632(15) Uani 1 1 d . . . . .
H49B H 0.428617 0.883610 0.307388 0.076 Uiso 1 1 calc R . . . .
C60A C 0.3190(2) 0.4050(3) 0.4444(3) 0.0675(15) Uani 1 1 d . . . . .
H60D H 0.348550 0.383313 0.469670 0.101 Uiso 1 1 calc GR . . . .
H60E H 0.327291 0.426320 0.416492 0.101 Uiso 1 1 calc GR . . . .
H60F H 0.292533 0.374120 0.427303 0.101 Uiso 1 1 calc GR . . . .
C51B C 0.4789(3) 0.8105(3) 0.3147(3) 0.0747(18) Uani 1 1 d . . . . .
H51A H 0.513786 0.801569 0.337190 0.112 Uiso 1 1 calc GR . . . .
H51B H 0.474568 0.812120 0.276517 0.112 Uiso 1 1 calc GR . . . .
H51C H 0.457784 0.777164 0.319745 0.112 Uiso 1 1 calc GR . . . .
C20B C 0.4885(2) 0.6108(4) 0.3090(3) 0.0714(17) Uani 1 1 d . . . . .
H20B H 0.452643 0.619451 0.286618 0.086 Uiso 1 1 calc R . . . .
C60B C 0.1753(2) 0.8897(3) 0.2824(3) 0.0757(18) Uani 1 1 d . . . . .
H60A H 0.145827 0.868737 0.256323 0.114 Uiso 1 1 calc GR . . . .
H60B H 0.166674 0.909760 0.310691 0.114 Uiso 1 1 calc GR . . . .
H60C H 0.201599 0.858512 0.298982 0.114 Uiso 1 1 calc GR . . . .
O4B O 0.3281(2) 0.6830(3) 0.5284(2) 0.1014(19) Uani 1 1 d . . . . .
C54B C 0.1722(2) 0.8854(3) 0.1604(3) 0.0713(17) Uani 1 1 d . . . . .
H54B H 0.138164 0.889095 0.154973 0.086 Uiso 1 1 calc R . . . .
C6A C 0.3285(2) 0.2287(4) 0.3876(3) 0.0696(17) Uani 1 1 d . . . . .
C34A C 0.1562(3) 0.0118(3) 0.5975(3) 0.082(2) Uani 1 1 d . . . . .
H34D H 0.184174 -0.011663 0.594888 0.123 Uiso 1 1 calc GR . . . .
H34E H 0.125895 -0.013646 0.582537 0.123 Uiso 1 1 calc GR . . . .
H34F H 0.163227 0.021400 0.635592 0.123 Uiso 1 1 calc GR . . . .
C33A C 0.1106(2) 0.1165(4) 0.5768(3) 0.079(2) Uani 1 1 d . . . . .
H33D H 0.121928 0.123504 0.615914 0.119 Uiso 1 1 calc GR . . . .
H33E H 0.078177 0.095350 0.563699 0.119 Uiso 1 1 calc GR . . . .
H33F H 0.107451 0.157118 0.558295 0.119 Uiso 1 1 calc GR . . . .
C30B C 0.2012(3) 0.7308(3) 0.2234(3) 0.0747(18) Uani 1 1 d . . . . .
H30A H 0.227138 0.761445 0.225857 0.112 Uiso 1 1 calc GR . . . .
H30B H 0.189593 0.738213 0.252732 0.112 Uiso 1 1 calc GR . . . .
H30C H 0.173299 0.735317 0.188395 0.112 Uiso 1 1 calc GR . . . .
C22A C 0.0266(3) 0.0275(4) 0.4404(3) 0.0792(19) Uani 1 1 d . . . . .
H22D H -0.006507 0.011052 0.418402 0.119 Uiso 1 1 calc GR . . . .
H22E H 0.034812 0.016994 0.478541 0.119 Uiso 1 1 calc GR . . . .
H22F H 0.051262 0.008634 0.428315 0.119 Uiso 1 1 calc GR . . . .
O6A O 0.36788(18) 0.2372(4) 0.4215(2) 0.116(2) Uani 1 1 d . . . . .
C63A C 0.1634(3) 0.2963(3) 0.5648(3) 0.0770(19) Uani 1 1 d . . . . .
H63D H 0.176916 0.266187 0.546260 0.115 Uiso 1 1 calc GR . . . .
H63E H 0.127675 0.288547 0.554173 0.115 Uiso 1 1 calc GR . . . .
H63F H 0.180332 0.291027 0.604085 0.115 Uiso 1 1 calc GR . . . .
O7A O 0.2653(4) 0.0677(3) 0.3568(4) 0.178(4) Uani 1 1 d . . . . .
C34B C 0.3590(3) 0.5089(4) 0.1444(3) 0.087(2) Uani 1 1 d . . . . .
H34A H 0.332118 0.484361 0.148419 0.130 Uiso 1 1 calc GR . . . .
H34B H 0.390029 0.484643 0.158857 0.130 Uiso 1 1 calc GR . . . .
H34C H 0.350728 0.517892 0.105995 0.130 Uiso 1 1 calc GR . . . .
C59A C 0.3404(3) 0.5087(3) 0.4988(4) 0.092(2) Uani 1 1 d . . . . .
H59D H 0.329073 0.538591 0.519575 0.138 Uiso 1 1 calc GR . . . .
H59E H 0.344521 0.530639 0.468610 0.138 Uiso 1 1 calc GR . . . .
H59F H 0.372231 0.490330 0.522438 0.138 Uiso 1 1 calc GR . . . .
C21A C -0.0081(3) 0.1319(4) 0.4591(3) 0.086(2) Uani 1 1 d . . . . .
H21D H -0.005938 0.177894 0.457350 0.129 Uiso 1 1 calc GR . . . .
H21E H 0.002258 0.118808 0.497045 0.129 Uiso 1 1 calc GR . . . .
H21F H -0.042509 0.118526 0.438837 0.129 Uiso 1 1 calc GR . . . .
C33B C 0.4038(3) 0.6166(5) 0.1646(3) 0.092(3) Uani 1 1 d . . . . .
H33A H 0.391164 0.626049 0.125813 0.139 Uiso 1 1 calc GR . . . .
H33B H 0.435894 0.594900 0.175356 0.139 Uiso 1 1 calc GR . . . .
H33C H 0.408144 0.655898 0.185165 0.139 Uiso 1 1 calc GR . . . .
C21B C 0.5195(3) 0.6472(5) 0.2821(4) 0.095(3) Uani 1 1 d . . . . .
H21A H 0.513214 0.692471 0.282603 0.143 Uiso 1 1 calc GR . . . .
H21B H 0.509809 0.633054 0.244484 0.143 Uiso 1 1 calc GR . . . .
H21C H 0.554978 0.638793 0.302128 0.143 Uiso 1 1 calc GR . . . .
C31A C 0.3398(3) 0.1361(4) 0.5272(4) 0.095(3) Uani 1 1 d . . . . .
H31D H 0.364459 0.153585 0.560640 0.143 Uiso 1 1 calc GR . . . .
H31E H 0.351708 0.140630 0.497757 0.143 Uiso 1 1 calc GR . . . .
H31F H 0.334621 0.091367 0.532516 0.143 Uiso 1 1 calc GR . . . .
C62A C 0.1556(4) 0.4126(4) 0.5836(5) 0.121(4) Uani 1 1 d . . . . .
H62D H 0.179805 0.411596 0.621122 0.182 Uiso 1 1 calc GR . . . .
H62E H 0.122652 0.401386 0.582524 0.182 Uiso 1 1 calc GR . . . .
H62F H 0.154540 0.455123 0.568783 0.182 Uiso 1 1 calc GR . . . .
C22B C 0.4953(4) 0.5396(5) 0.3093(4) 0.120(3) Uani 1 1 d . . . . .
H22A H 0.529979 0.528979 0.331296 0.180 Uiso 1 1 calc GR . . . .
H22B H 0.486896 0.524766 0.272078 0.180 Uiso 1 1 calc GR . . . .
H22C H 0.473410 0.519286 0.324542 0.180 Uiso 1 1 calc GR . . . .
C51A C 0.0244(3) 0.3042(5) 0.4149(4) 0.111(3) Uani 1 1 d . . . . .
H51D H -0.009663 0.289788 0.394230 0.166 Uiso 1 1 calc GR . . . .
H51E H 0.030197 0.306221 0.453428 0.166 Uiso 1 1 calc GR . . . .
H51F H 0.047977 0.274560 0.409599 0.166 Uiso 1 1 calc GR . . . .
C4A C 0.2043(3) 0.1957(5) 0.2507(3) 0.105(3) Uani 1 1 d . . . . .
C59B C 0.1540(3) 0.9936(4) 0.2291(4) 0.097(3) Uani 1 1 d . . . . .
H59A H 0.164991 1.023146 0.207860 0.146 Uiso 1 1 calc GR . . . .
H59B H 0.149582 1.016135 0.258928 0.146 Uiso 1 1 calc GR . . . .
H59C H 0.122363 0.974444 0.205832 0.146 Uiso 1 1 calc GR . . . .
C62B C 0.3447(4) 0.9125(4) 0.1499(4) 0.108(3) Uani 1 1 d . . . . .
H62A H 0.379710 0.906237 0.155857 0.162 Uiso 1 1 calc GR . . . .
H62B H 0.340039 0.955187 0.161170 0.162 Uiso 1 1 calc GR . . . .
H62C H 0.324054 0.907039 0.111308 0.162 Uiso 1 1 calc GR . . . .
O4A O 0.1739(2) 0.1883(6) 0.2065(3) 0.193(5) Uani 1 1 d . . . . .
C50B C 0.4975(5) 0.9268(4) 0.3231(4) 0.132(4) Uani 1 1 d . . . . .
H50A H 0.489458 0.967229 0.335521 0.198 Uiso 1 1 calc GR . . . .
H50B H 0.491633 0.929744 0.284558 0.198 Uiso 1 1 calc GR . . . .
H50C H 0.532453 0.916498 0.343938 0.198 Uiso 1 1 calc GR . . . .
C31B C 0.1820(2) 0.6126(4) 0.2230(3) 0.083(2) Uani 1 1 d . . . . .
H31A H 0.159335 0.608753 0.184993 0.125 Uiso 1 1 calc GR . . . .
H31B H 0.163132 0.625062 0.244881 0.125 Uiso 1 1 calc GR . . . .
H31C H 0.198223 0.571944 0.235931 0.125 Uiso 1 1 calc GR . . . .
C50A C -0.0036(6) 0.4189(7) 0.4039(6) 0.195(7) Uani 1 1 d . . . . .
H50D H -0.038311 0.406869 0.383414 0.293 Uiso 1 1 calc GR . . . .
H50E H 0.002854 0.460039 0.391273 0.293 Uiso 1 1 calc GR . . . .
H50F H 0.002393 0.421585 0.442551 0.293 Uiso 1 1 calc GR . . . .
C76 C 0.5026(5) 0.2323(6) 0.3670(6) 0.058(4) Uiso 0.25 1 d . U P . .
H76 H 0.520985 0.196789 0.385876 0.069 Uiso 0.25 1 calc R . P . .
C77 C 0.5268(4) 0.2808(7) 0.3498(6) 0.068(4) Uiso 0.25 1 d G U P . .
H77 H 0.561270 0.277673 0.357127 0.082 Uiso 0.25 1 calc R . P . .
C78 C 0.4993(5) 0.3339(6) 0.3216(7) 0.059(4) Uiso 0.25 1 d DG U P . .
H78 H 0.515478 0.366325 0.310090 0.071 Uiso 0.25 1 calc R . P . .
C73 C 0.4478(5) 0.3386(6) 0.3107(7) 0.072(4) Uiso 0.25 1 d DG U P . .
C74 C 0.4236(4) 0.2901(7) 0.3279(7) 0.072(4) Uiso 0.25 1 d DG U P . .
H74 H 0.389117 0.293210 0.320551 0.087 Uiso 0.25 1 calc R . P . .
C75 C 0.4511(5) 0.2370(6) 0.3561(7) 0.073(4) Uiso 0.25 1 d G U P . .
H75 H 0.434908 0.204557 0.367588 0.088 Uiso 0.25 1 calc R . P . .
C80 C 0.4189(7) 0.3886(10) 0.2770(8) 0.084(4) Uiso 0.25 1 d D U P . .
H80A H 0.384290 0.384995 0.273580 0.126 Uiso 0.25 1 calc R . P . .
H80B H 0.432456 0.429306 0.293458 0.126 Uiso 0.25 1 calc R . P . .
H80C H 0.420325 0.385758 0.241066 0.126 Uiso 0.25 1 calc R . P . .
C72 C 0.1143(8) 0.8636(10) 0.4699(9) 0.057(5) Uiso 0.25 1 d D U P . .
H72A H 0.140455 0.886853 0.498524 0.086 Uiso 0.25 1 calc R . P . .
H72B H 0.127864 0.845995 0.444570 0.086 Uiso 0.25 1 calc R . P . .
H72C H 0.086779 0.892114 0.450490 0.086 Uiso 0.25 1 calc R . P . .
C70 C 0.0551(12) 0.7821(13) 0.4409(12) 0.106(11) Uiso 0.25 1 d D U P . .
H70A H 0.023435 0.806058 0.427230 0.127 Uiso 0.25 1 calc R . P . .
H70B H 0.067318 0.775015 0.411589 0.127 Uiso 0.25 1 calc R . P . .
C68 C 0.0052(10) 0.6911(12) 0.4336(15) 0.104(10) Uiso 0.25 1 d D U P . .
H68A H -0.000357 0.697129 0.395028 0.125 Uiso 0.25 1 calc R . P . .
H68B H -0.024437 0.704850 0.440348 0.125 Uiso 0.25 1 calc R . P . .
C69 C 0.0526(16) 0.7211(14) 0.4717(17) 0.17(2) Uiso 0.25 1 d D U P . .
H69A H 0.081647 0.693554 0.477500 0.206 Uiso 0.25 1 calc R . P . .
H69B H 0.050829 0.730793 0.507132 0.206 Uiso 0.25 1 calc R . P . .
C67 C 0.0227(15) 0.6204(12) 0.4549(17) 0.123(13) Uiso 0.25 1 d D U P . .
H67A H -0.003629 0.590561 0.434900 0.185 Uiso 0.25 1 calc R . P . .
H67B H 0.053053 0.610125 0.449022 0.185 Uiso 0.25 1 calc R . P . .
H67C H 0.029348 0.617726 0.493638 0.185 Uiso 0.25 1 calc R . P . .
C71 C 0.0960(17) 0.8117(17) 0.4944(12) 0.145(16) Uiso 0.25 1 d D U P . .
H71A H 0.081109 0.827708 0.519584 0.174 Uiso 0.25 1 calc R . P . .
H71B H 0.122647 0.781081 0.513598 0.174 Uiso 0.25 1 calc R . 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
Mo1B C1B 2.250(4) . ?
Mo1B C5B 2.004(5) . ?
Mo1B C7B 2.069(6) . ?
Mo1B C6B 2.019(6) . ?
Mo1B C8B 1.995(6) . ?
Mo1B C4B 2.040(6) . ?
Mo1A C1A 2.236(4) . ?
Mo1A C8A 1.988(5) . ?
Mo1A C5A 2.046(6) . ?
Mo1A C7A 2.038(7) . ?
Mo1A C6A 2.032(6) . ?
Mo1A C4A 2.002(7) . ?
Al3A C3A 1.974(4) . ?
Al3A O2A 1.778(3) . ?
Al3A C2A 2.311(4) . ?
Al3A N3A 1.873(4) . ?
Al3A N4A 1.868(4) . ?
Al6B O1B 1.766(3) . ?
Al6B O3B 1.735(3) . ?
Al6B N1B 1.861(4) . ?
Al6B N2B 1.880(4) . ?
Al3B C3B 1.977(4) . ?
Al3B O2B 1.777(3) . ?
Al3B C2B 2.298(4) . ?
Al3B N3B 1.869(4) . ?
Al3B N4B 1.872(4) . ?
Al6A O1A 1.758(3) . ?
Al6A O3A 1.736(3) . ?
Al6A N1A 1.865(4) . ?
Al6A N2A 1.873(4) . ?
C3A C2A 1.393(6) . ?
C3A O3A 1.341(5) . ?
C3B O3B 1.328(5) . ?
C3B C2B 1.399(6) . ?
O2B C2B 1.403(5) . ?
O1B C1B 1.337(5) . ?
O1A C1A 1.331(5) . ?
C1B C2B 1.428(6) . ?
O2A C2A 1.409(5) . ?
C1A C2A 1.436(6) . ?
N3A C36A 1.338(7) . ?
N3A C40A 1.448(6) . ?
N3B C40B 1.453(6) . ?
N3B C36B 1.342(6) . ?
C23B N2B 1.455(6) . ?
C23B C24B 1.395(7) . ?
C23B C28B 1.410(7) . ?
C14B N1B 1.470(6) . ?
C14B C19B 1.384(7) . ?
C14B C15B 1.411(8) . ?
N1A C14A 1.459(6) . ?
N1A C10A 1.352(6) . ?
N4A C52A 1.450(5) . ?
N4A C38A 1.332(6) . ?
N1B C10B 1.341(6) . ?
N2B C12B 1.325(6) . ?
C41B C40B 1.414(6) . ?
C41B C46B 1.509(7) . ?
C41B C42B 1.391(6) . ?
C52A C53A 1.391(7) . ?
C52A C57A 1.398(7) . ?
N2A C12A 1.339(6) . ?
N2A C23A 1.459(6) . ?
C40B C45B 1.404(7) . ?
C14A C15A 1.401(7) . ?
C14A C19A 1.398(7) . ?
C44B C45B 1.391(7) . ?
C44B C43B 1.387(8) . ?
C36A C37A 1.391(7) . ?
C36A C35A 1.504(7) . ?
C40A C41A 1.393(7) . ?
C40A C45A 1.419(7) . ?
C64B C19B 1.505(8) . ?
C64B C65B 1.524(7) . ?
C64B C66B 1.553(7) . ?
C19B C18B 1.409(7) . ?
N4B C38B 1.335(6) . ?
N4B C52B 1.451(6) . ?
C10A C11A 1.398(7) . ?
C10A C9A 1.504(6) . ?
C12B C11B 1.400(7) . ?
C12B C13B 1.512(6) . ?
C37B C38B 1.398(7) . ?
C37B C36B 1.398(7) . ?
C24B C29B 1.526(7) . ?
C24B C25B 1.394(7) . ?
C12A C11A 1.404(6) . ?
C12A C13A 1.515(6) . ?
C29A C24A 1.520(7) . ?
C29A C30A 1.516(7) . ?
C29A C31A 1.509(8) . ?
C28A C23A 1.406(7) . ?
C28A C32A 1.511(8) . ?
C28A C27A 1.384(7) . ?
C24A C23A 1.406(7) . ?
C24A C25A 1.385(7) . ?
C28B C27B 1.407(8) . ?
C28B C32B 1.503(8) . ?
C38B C39B 1.514(6) . ?
C27B C26B 1.384(9) . ?
C53A C58A 1.517(8) . ?
C53A C54A 1.409(7) . ?
C8A O8A 1.168(6) . ?
C5B O5B 1.167(7) . ?
C56A C57A 1.398(7) . ?
C56A C55A 1.376(9) . ?
C29B C30B 1.504(8) . ?
C29B C31B 1.539(8) . ?
C38A C37A 1.400(7) . ?
C38A C39A 1.503(7) . ?
C10B C11B 1.407(7) . ?
C10B C9B 1.503(7) . ?
C45B C49B 1.526(8) . ?
C46B C47B 1.539(8) . ?
C46B C48B 1.527(8) . ?
C57A C61A 1.528(8) . ?
C15A C20A 1.511(8) . ?
C15A C16A 1.407(7) . ?
C42B C43B 1.372(8) . ?
C18A C19A 1.408(7) . ?
C18A C17A 1.358(9) . ?
C15B C16B 1.390(8) . ?
C15B C20B 1.523(9) . ?
C64A C19A 1.514(7) . ?
C64A C65A 1.529(7) . ?
C64A C66A 1.527(7) . ?
C52B C53B 1.399(7) . ?
C52B C57B 1.402(8) . ?
C7B O7B 1.124(7) . ?
C17A C16A 1.377(9) . ?
C36B C35B 1.511(7) . ?
C6B O6B 1.149(7) . ?
C41A C42A 1.392(7) . ?
C41A C46A 1.506(8) . ?
C26A C27A 1.376(8) . ?
C26A C25A 1.386(8) . ?
C8B O8B 1.163(7) . ?
C53B C58B 1.529(9) . ?
C53B C54B 1.393(8) . ?
C55A C54A 1.375(9) . ?
C61A C63A 1.519(8) . ?
C61A C62A 1.535(10) . ?
C5A O5A 1.119(7) . ?
C58A C60A 1.540(9) . ?
C58A C59A 1.537(8) . ?
C61B C63B 1.540(8) . ?
C61B C57B 1.510(9) . ?
C61B C62B 1.517(10) . ?
C47A C46A 1.535(8) . ?
C42A C43A 1.391(10) . ?
C25B C26B 1.369(9) . ?
C20A C22A 1.532(10) . ?
C20A C21A 1.538(9) . ?
C57B C56B 1.394(8) . ?
C32B C34B 1.554(9) . ?
C32B C33B 1.536(10) . ?
C46A C48A 1.524(9) . ?
C32A C34A 1.532(8) . ?
C32A C33A 1.520(9) . ?
C4B O4B 1.140(7) . ?
C45A C44A 1.363(9) . ?
C45A C49A 1.508(10) . ?
C44A C43A 1.364(11) . ?
C49A C51A 1.476(11) . ?
C49A C50A 1.527(14) . ?
C7A O7A 1.141(9) . ?
C56B C55B 1.370(10) . ?
C18B C17B 1.380(9) . ?
C58B C60B 1.532(10) . ?
C58B C59B 1.529(8) . ?
C16B C17B 1.380(10) . ?
C55B C54B 1.387(10) . ?
C49B C51B 1.513(9) . ?
C49B C50B 1.518(10) . ?
C20B C21B 1.528(10) . ?
C20B C22B 1.492(11) . ?
C6A O6A 1.145(8) . ?
C4A O4A 1.160(9) . ?
C76 C77 1.3900 . ?
C76 C75 1.3900 . ?
C77 C78 1.3900 . ?
C78 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 C80 1.407(17) . ?
C74 C75 1.3900 . ?
C72 C71 1.451(19) . ?
C70 C69 1.521(19) . ?
C70 C71 1.565(19) . ?
C68 C69 1.474(19) . ?
C68 C67 1.582(19) . ?

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
C5B Mo1B C1B 94.45(19) . . ?
C5B Mo1B C7B 174.5(2) . . ?
C5B Mo1B C6B 85.5(2) . . ?
C5B Mo1B C4B 93.1(2) . . ?
C7B Mo1B C1B 83.55(18) . . ?
C6B Mo1B C1B 101.06(19) . . ?
C6B Mo1B C7B 89.9(2) . . ?
C6B Mo1B C4B 167.6(2) . . ?
C8B Mo1B C1B 174.10(19) . . ?
C8B Mo1B C5B 88.0(2) . . ?
C8B Mo1B C7B 94.4(2) . . ?
C8B Mo1B C6B 84.5(2) . . ?
C8B Mo1B C4B 83.2(2) . . ?
C4B Mo1B C1B 91.31(19) . . ?
C4B Mo1B C7B 92.1(3) . . ?
C8A Mo1A C1A 174.66(17) . . ?
C8A Mo1A C5A 90.0(2) . . ?
C8A Mo1A C7A 93.8(2) . . ?
C8A Mo1A C6A 86.2(2) . . ?
C8A Mo1A C4A 82.7(2) . . ?
C5A Mo1A C1A 93.18(19) . . ?
C7A Mo1A C1A 83.3(2) . . ?
C7A Mo1A C5A 174.7(3) . . ?
C6A Mo1A C1A 98.20(19) . . ?
C6A Mo1A C5A 86.9(3) . . ?
C6A Mo1A C7A 89.7(4) . . ?
C4A Mo1A C1A 92.7(2) . . ?
C4A Mo1A C5A 95.0(4) . . ?
C4A Mo1A C7A 89.1(4) . . ?
C4A Mo1A C6A 168.8(3) . . ?
C3A Al3A C2A 36.89(15) . . ?
O2A Al3A C3A 74.43(15) . . ?
O2A Al3A C2A 37.54(14) . . ?
O2A Al3A N3A 118.93(16) . . ?
O2A Al3A N4A 118.81(16) . . ?
N3A Al3A C3A 123.37(18) . . ?
N3A Al3A C2A 130.21(16) . . ?
N4A Al3A C3A 124.30(17) . . ?
N4A Al3A C2A 131.33(15) . . ?
N4A Al3A N3A 98.08(17) . . ?
O1B Al6B N1B 110.30(17) . . ?
O1B Al6B N2B 110.06(16) . . ?
O3B Al6B O1B 103.30(15) . . ?
O3B Al6B N1B 117.56(17) . . ?
O3B Al6B N2B 117.16(16) . . ?
N1B Al6B N2B 98.56(16) . . ?
C3B Al3B C2B 37.24(16) . . ?
O2B Al3B C3B 74.82(16) . . ?
O2B Al3B C2B 37.59(14) . . ?
O2B Al3B N3B 119.59(16) . . ?
O2B Al3B N4B 117.78(17) . . ?
N3B Al3B C3B 122.24(17) . . ?
N3B Al3B C2B 129.69(16) . . ?
N3B Al3B N4B 97.91(17) . . ?
N4B Al3B C3B 125.65(17) . . ?
N4B Al3B C2B 131.95(16) . . ?
O1A Al6A N1A 109.80(17) . . ?
O1A Al6A N2A 108.91(16) . . ?
O3A Al6A O1A 103.31(15) . . ?
O3A Al6A N1A 117.51(17) . . ?
O3A Al6A N2A 118.07(17) . . ?
N1A Al6A N2A 99.13(17) . . ?
C2A C3A Al3A 84.8(3) . . ?
O3A C3A Al3A 148.6(3) . . ?
O3A C3A C2A 126.6(4) . . ?
O3B C3B Al3B 149.8(3) . . ?
O3B C3B C2B 126.2(4) . . ?
C2B C3B Al3B 83.9(3) . . ?
C2B O2B Al3B 91.8(2) . . ?
C1B O1B Al6B 129.2(3) . . ?
C1A O1A Al6A 130.6(3) . . ?
O1B C1B Mo1B 118.4(3) . . ?
O1B C1B C2B 112.9(3) . . ?
C2B C1B Mo1B 128.7(3) . . ?
C2A O2A Al3A 92.2(2) . . ?
O1A C1A Mo1A 117.7(3) . . ?
O1A C1A C2A 112.1(3) . . ?
C2A C1A Mo1A 130.3(3) . . ?
C3A C2A Al3A 58.3(2) . . ?
C3A C2A O2A 108.6(3) . . ?
C3A C2A C1A 129.2(4) . . ?
O2A C2A Al3A 50.26(18) . . ?
O2A C2A C1A 122.3(3) . . ?
C1A C2A Al3A 172.5(3) . . ?
C3A O3A Al6A 118.0(3) . . ?
C3B O3B Al6B 118.8(3) . . ?
C3B C2B Al3B 58.8(2) . . ?
C3B C2B O2B 109.4(3) . . ?
C3B C2B C1B 129.2(4) . . ?
O2B C2B Al3B 50.60(18) . . ?
O2B C2B C1B 121.4(4) . . ?
C1B C2B Al3B 172.0(3) . . ?
C36A N3A Al3A 122.9(3) . . ?
C36A N3A C40A 118.5(4) . . ?
C40A N3A Al3A 118.6(3) . . ?
C40B N3B Al3B 117.8(3) . . ?
C36B N3B Al3B 123.9(3) . . ?
C36B N3B C40B 118.3(4) . . ?
C24B C23B N2B 120.3(4) . . ?
C24B C23B C28B 121.3(4) . . ?
C28B C23B N2B 118.3(4) . . ?
C19B C14B N1B 118.6(4) . . ?
C19B C14B C15B 122.3(5) . . ?
C15B C14B N1B 119.1(5) . . ?
C14A N1A Al6A 124.9(3) . . ?
C10A N1A Al6A 114.2(3) . . ?
C10A N1A C14A 120.0(4) . . ?
C52A N4A Al3A 119.0(3) . . ?
C38A N4A Al3A 123.7(3) . . ?
C38A N4A C52A 117.3(4) . . ?
C14B N1B Al6B 124.7(3) . . ?
C10B N1B Al6B 115.2(3) . . ?
C10B N1B C14B 119.3(4) . . ?
C23B N2B Al6B 125.0(3) . . ?
C12B N2B Al6B 114.6(3) . . ?
C12B N2B C23B 120.2(4) . . ?
C40B C41B C46B 122.8(4) . . ?
C42B C41B C40B 117.1(4) . . ?
C42B C41B C46B 120.0(4) . . ?
C53A C52A N4A 119.6(4) . . ?
C53A C52A C57A 122.1(4) . . ?
C57A C52A N4A 118.3(4) . . ?
C12A N2A Al6A 113.8(3) . . ?
C12A N2A C23A 119.3(4) . . ?
C23A N2A Al6A 126.5(3) . . ?
C41B C40B N3B 120.2(4) . . ?
C45B C40B N3B 118.3(4) . . ?
C45B C40B C41B 121.5(4) . . ?
C15A C14A N1A 118.4(4) . . ?
C19A C14A N1A 119.4(4) . . ?
C19A C14A C15A 122.2(4) . . ?
C43B C44B C45B 121.5(5) . . ?
N3A C36A C37A 123.5(4) . . ?
N3A C36A C35A 119.9(5) . . ?
C37A C36A C35A 116.6(5) . . ?
C41A C40A N3A 119.8(4) . . ?
C41A C40A C45A 121.7(5) . . ?
C45A C40A N3A 118.5(5) . . ?
C19B C64B C65B 109.8(4) . . ?
C19B C64B C66B 112.3(5) . . ?
C65B C64B C66B 109.8(5) . . ?
C14B C19B C64B 123.9(4) . . ?
C14B C19B C18B 117.9(5) . . ?
C18B C19B C64B 118.1(5) . . ?
C38B N4B Al3B 123.5(3) . . ?
C38B N4B C52B 118.0(4) . . ?
C52B N4B Al3B 118.5(3) . . ?
N1A C10A C11A 122.1(4) . . ?
N1A C10A C9A 119.4(4) . . ?
C11A C10A C9A 118.5(4) . . ?
N2B C12B C11B 122.9(4) . . ?
N2B C12B C13B 120.8(4) . . ?
C11B C12B C13B 116.3(4) . . ?
C38B C37B C36B 127.4(4) . . ?
C23B C24B C29B 122.4(4) . . ?
C25B C24B C23B 118.4(5) . . ?
C25B C24B C29B 119.2(5) . . ?
N2A C12A C11A 123.0(4) . . ?
N2A C12A C13A 119.9(4) . . ?
C11A C12A C13A 117.1(4) . . ?
C30A C29A C24A 110.5(4) . . ?
C31A C29A C24A 111.5(5) . . ?
C31A C29A C30A 110.1(5) . . ?
C23A C28A C32A 123.8(4) . . ?
C27A C28A C23A 117.3(5) . . ?
C27A C28A C32A 118.9(5) . . ?
C23A C24A C29A 123.2(4) . . ?
C25A C24A C29A 118.7(4) . . ?
C25A C24A C23A 118.0(5) . . ?
C23B C28B C32B 124.0(5) . . ?
C27B C28B C23B 117.5(5) . . ?
C27B C28B C32B 118.4(5) . . ?
N4B C38B C37B 123.3(4) . . ?
N4B C38B C39B 120.6(4) . . ?
C37B C38B C39B 116.1(4) . . ?
C26B C27B C28B 121.4(6) . . ?
C52A C53A C58A 122.8(4) . . ?
C52A C53A C54A 117.2(5) . . ?
C54A C53A C58A 120.0(5) . . ?
O8A C8A Mo1A 177.5(5) . . ?
O5B C5B Mo1B 174.3(5) . . ?
C55A C56A C57A 120.5(5) . . ?
C24B C29B C31B 111.2(4) . . ?
C30B C29B C24B 112.3(5) . . ?
C30B C29B C31B 111.6(5) . . ?
N4A C38A C37A 122.9(4) . . ?
N4A C38A C39A 120.6(4) . . ?
C37A C38A C39A 116.4(4) . . ?
N1B C10B C11B 121.7(4) . . ?
N1B C10B C9B 121.0(4) . . ?
C11B C10B C9B 117.3(5) . . ?
C40B C45B C49B 121.0(4) . . ?
C44B C45B C40B 118.1(5) . . ?
C44B C45B C49B 120.9(5) . . ?
C41B C46B C47B 111.3(5) . . ?
C41B C46B C48B 110.4(4) . . ?
C48B C46B C47B 110.3(5) . . ?
C28A C23A N2A 118.3(4) . . ?
C24A C23A N2A 120.1(4) . . ?
C24A C23A C28A 121.6(4) . . ?
C52A C57A C56A 118.4(5) . . ?
C52A C57A C61A 122.3(4) . . ?
C56A C57A C61A 119.2(5) . . ?
C14A C15A C20A 122.9(5) . . ?
C14A C15A C16A 117.0(5) . . ?
C16A C15A C20A 120.1(5) . . ?
C43B C42B C41B 122.6(5) . . ?
C17A C18A C19A 121.3(5) . . ?
C14B C15B C20B 122.9(5) . . ?
C16B C15B C14B 117.5(6) . . ?
C16B C15B C20B 119.6(6) . . ?
C12B C11B C10B 127.6(5) . . ?
C19A C64A C65A 108.6(4) . . ?
C19A C64A C66A 112.8(4) . . ?
C66A C64A C65A 110.9(4) . . ?
C53B C52B N4B 119.7(5) . . ?
C53B C52B C57B 122.1(5) . . ?
C57B C52B N4B 118.2(5) . . ?
C14A C19A C18A 117.6(5) . . ?
C14A C19A C64A 124.0(4) . . ?
C18A C19A C64A 118.2(4) . . ?
O7B C7B Mo1B 176.6(6) . . ?
C10A C11A C12A 127.7(5) . . ?
C18A C17A C16A 120.4(5) . . ?
N3B C36B C37B 122.6(4) . . ?
N3B C36B C35B 120.0(4) . . ?
C37B C36B C35B 117.5(4) . . ?
O6B C6B Mo1B 171.6(5) . . ?
C40A C41A C46A 123.3(5) . . ?
C42A C41A C40A 117.7(5) . . ?
C42A C41A C46A 119.0(5) . . ?
C36A C37A C38A 127.3(5) . . ?
C42B C43B C44B 119.1(5) . . ?
C27A C26A C25A 119.2(5) . . ?
O8B C8B Mo1B 176.0(6) . . ?
C52B C53B C58B 122.2(5) . . ?
C54B C53B C52B 117.7(6) . . ?
C54B C53B C58B 120.0(5) . . ?
C54A C55A C56A 120.3(5) . . ?
C57A C61A C62A 110.6(5) . . ?
C63A C61A C57A 112.9(5) . . ?
C63A C61A C62A 109.5(6) . . ?
O5A C5A Mo1A 173.0(5) . . ?
C53A C58A C60A 110.4(5) . . ?
C53A C58A C59A 113.1(6) . . ?
C59A C58A C60A 110.4(5) . . ?
C57B C61B C63B 113.0(5) . . ?
C57B C61B C62B 111.7(6) . . ?
C62B C61B C63B 110.3(6) . . ?
C55A C54A C53A 121.3(5) . . ?
C43A C42A C41A 120.1(6) . . ?
C26B C25B C24B 121.8(5) . . ?
C15A C20A C22A 112.8(5) . . ?
C15A C20A C21A 112.6(5) . . ?
C22A C20A C21A 109.8(6) . . ?
C52B C57B C61B 121.9(5) . . ?
C56B C57B C52B 117.6(6) . . ?
C56B C57B C61B 120.5(5) . . ?
C28B C32B C34B 111.4(5) . . ?
C28B C32B C33B 111.0(6) . . ?
C33B C32B C34B 110.0(6) . . ?
C41A C46A C47A 111.9(5) . . ?
C41A C46A C48A 111.0(5) . . ?
C48A C46A C47A 110.4(5) . . ?
C28A C32A C34A 112.1(5) . . ?
C28A C32A C33A 110.5(5) . . ?
C33A C32A C34A 109.1(6) . . ?
C26A C27A C28A 122.4(5) . . ?
C24A C25A C26A 121.4(5) . . ?
C25B C26B C27B 119.5(5) . . ?
O4B C4B Mo1B 171.3(5) . . ?
C40A C45A C49A 121.4(6) . . ?
C44A C45A C40A 118.4(6) . . ?
C44A C45A C49A 120.1(6) . . ?
C45A C44A C43A 120.7(6) . . ?
C45A C49A C50A 110.9(7) . . ?
C51A C49A C45A 114.1(8) . . ?
C51A C49A C50A 112.6(8) . . ?
O7A C7A Mo1A 177.7(12) . . ?
C44A C43A C42A 121.4(6) . . ?
C55B C56B C57B 121.4(6) . . ?
C17B C18B C19B 120.8(6) . . ?
C53B C58B C60B 110.3(5) . . ?
C53B C58B C59B 112.7(6) . . ?
C59B C58B C60B 110.5(6) . . ?
C17B C16B C15B 121.4(6) . . ?
C56B C55B C54B 120.2(6) . . ?
C16B C17B C18B 120.0(5) . . ?
C17A C16A C15A 121.5(6) . . ?
C51B C49B C45B 112.6(5) . . ?
C51B C49B C50B 109.0(6) . . ?
C50B C49B C45B 109.5(6) . . ?
C15B C20B C21B 113.0(6) . . ?
C22B C20B C15B 109.8(7) . . ?
C22B C20B C21B 113.2(7) . . ?
C55B C54B C53B 121.0(6) . . ?
O6A C6A Mo1A 174.9(6) . . ?
O4A C4A Mo1A 172.7(8) . . ?
C77 C76 C75 120.0 . . ?
C78 C77 C76 120.0 . . ?
C73 C78 C77 120.0 . . ?
C78 C73 C74 120.0 . . ?
C78 C73 C80 119.9(4) . . ?
C74 C73 C80 119.7(4) . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C69 C70 C71 91.3(13) . . ?
C69 C68 C67 94.0(14) . . ?
C68 C69 C70 102.2(17) . . ?
C72 C71 C70 99.6(15) . . ?

_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 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.810
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.372(13)
2 0.628(13)
####################################################################### 
# 
# 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_4-Mn
_database_code_depnum_ccdc_archive 'CCDC 2095246'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H89 Al2 Mn N4 O6, 2(C7 H8)'
_chemical_formula_sum            'C84 H105 Al2 Mn N4 O6'
_chemical_formula_weight         1375.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H89 Al2 Mn N4 O6'
_chemical_oxdiff_usercomment     RK548
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'
Mn Mn -0.5299 2.8052 '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/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                   16.8869(7)
_cell_length_b                   22.7289(9)
_cell_length_c                   19.8568(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.256(4)
_cell_angle_gamma                90
_cell_volume                     7619.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5622
_cell_measurement_temperature    173.1(2)
_cell_measurement_theta_max      72.5360
_cell_measurement_theta_min      3.8560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -7 -11 0.1037
-8 -2 -8 0.0992
-7 7 8 0.0951
7 3 9 0.0909
11 -3 -1 0.1085
1 15 1 0.0405
3 10 -9 0.0570
0 -13 -5 0.0840
-2 -13 5 0.0986
-2 2 13 0.1109
6 -11 5 0.0918
-5 9 -8 0.0453
-5 13 3 0.0512

_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.139
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
2.0015 -6.9442 -11.0316 0.0512 -0.0401 0.9884
-7.9985 -1.9529 -8.0307 -0.6052 0.5552 0.5321
-7.0009 6.9634 8.0188 -0.4185 0.3683 -0.8314
6.9985 2.9485 9.0333 0.5404 -0.5046 -0.6412
11.0001 -3.0011 -0.9887 0.6847 -0.7162 0.2663
1.0046 15.0104 1.0701 -0.6163 -0.6207 -0.5340
3.0065 10.0626 -8.9520 -0.6242 -0.7215 0.3230
-0.0026 -12.9852 -5.0605 0.4360 0.4160 0.7519
-2.0060 -13.0429 4.9391 0.6785 0.7038 0.0534
-2.0038 1.9270 13.0099 0.2529 0.2549 -0.9658
5.9952 -11.0433 4.9665 1.0055 0.0368 0.0651
-4.9948 9.0583 -7.9744 -0.9634 -0.0780 0.2116
-4.9971 12.9985 3.0482 -0.7686 -0.0738 -0.6629

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24570
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.668
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -19.00   1.00    8.89    --  -42.36 -57.00-120.00   92
  2  ω   -117.00 -32.00   1.00    8.89    --  -42.36 -38.00 150.00   85
  3  ω     50.00 134.00   1.00   55.34    --  105.13 -61.00 150.00   84
  4  ω     52.00 134.00   1.00   55.34    --  105.13 -61.00 -30.00   82
  5  ω     24.00 109.00   1.00   55.34    --  105.13 -95.00   0.00   85
  6  ω     78.00 170.00   1.00   55.34    --  105.13  77.00 -60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0525101000
_diffrn_orient_matrix_UB_12      -0.0470315000
_diffrn_orient_matrix_UB_13      0.0344947000
_diffrn_orient_matrix_UB_21      -0.0740666000
_diffrn_orient_matrix_UB_22      -0.0373707000
_diffrn_orient_matrix_UB_23      0.0137179000
_diffrn_orient_matrix_UB_31      0.0095305000
_diffrn_orient_matrix_UB_32      -0.0313577000
_diffrn_orient_matrix_UB_33      -0.0681268000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11769
_reflns_number_total             24570
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         24570
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      0.867
_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)+(0.1275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2248
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7524(10)
 0.2476(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C70'-C76'
 1.5 with sigma of 0.02
 C71'-C76' \\sim C76'-C75'
 with sigma of 0.02
4. Restrained planarity
 C83', C81', C82', C77', C78', C79', C80'
 with sigma of 0.1
 C72', C71', C70', C75', C74', C73', C76'
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C81 \\sim C80 \\sim C79 \\sim C78 \\sim C77 \\sim C82 \\sim C83 \\sim C83'
\\sim C81' \\sim C80' \\sim C82' \\sim C79' \\sim C77' \\sim C78': within 1A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C70 \\sim C71 \\sim C76 \\sim C72'
\\sim C73' \\sim C71' \\sim C74' \\sim C70' \\sim C75' \\sim C76': within 1.5A
with sigma of 0.01 and sigma for terminal atoms of 0.01
6. Others
 Sof(C83')=Sof(H76')=Sof(H0AA)=Sof(H8AA)=Sof(C81')=Sof(H72')=Sof(C82')=
 Sof(H71')=Sof(C77')=Sof(C78')=Sof(H75')=Sof(C79')=Sof(H74')=Sof(C80')=
 Sof(H73')=1-FVAR(1)
 Sof(C81)=Sof(H81)=Sof(C80)=Sof(H80)=Sof(C79)=Sof(H79)=Sof(C78)=Sof(H78)=
 Sof(C77)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(1)
 Sof(C72')=Sof(H81')=Sof(C71')=Sof(H82')=Sof(C70')=Sof(C75')=Sof(H78')=
 Sof(C74')=Sof(H79')=Sof(C73')=Sof(H80')=Sof(C76')=Sof(H83')=Sof(H9AA)=
 Sof(H0BA)=1-FVAR(2)
 Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=
 Sof(C70)=Sof(C71)=Sof(H71)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C56(H56), C53(H53), C24(H24), C27(H27), C39(H39), C36(H36), C65(H65), C68(H68)
7.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C)
7.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C44(H44), C61(H61), C49(H49), C62(H62), C32(H32), C50(H50),
 C34(H34), C51(H51), C33(H33), C22(H22), C63(H63), C20(H20), C21(H21), C72(H72),
  C73(H73), C74(H74), C75(H75), C71(H71), C81(H81), C80(H80), C79(H79),
 C78(H78), C82(H82), C8(H8), C11(H11), C10(H10), C9(H9), C81'(H72'), C82'(H71'),
  C78'(H75'), C79'(H74'), C80'(H73'), C72'(H81'), C71'(H82'), C75'(H78'),
 C74'(H79'), C73'(H80')
7.d Fitted hexagon refined as free rotating group:
 C72(C73,C74,C75,C70,C71), C81(C80,C79,C78,C77,C82), C81'(C82',C77',C78',C79',
 C80'), C72'(C71',C70',C75',C74',C73')
7.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C55(H55A,H55B,H55C), C54(H54A,H54B,
 H54C), C13(H13A,H13B,H13C), C58(H58A,H58B,H58C), C28(H28A,H28B,H28C), C37(H37A,
 H37B,H37C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C66(H66A,H66B,H66C), C3AA(H3AA,H3AB,H3AC), C41(H41A,H41B,
 H41C), C40(H40A,H40B,H40C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C69(H69A,
 H69B,H69C), C83(H83A,H83B,H83C), C12(H12A,H12B,H12C), C76(H76A,H76B,H76C),
 C83'(H76',H0AA,H8AA), C76'(H83',H9AA,H0BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mn1 Mn 0.74953(4) 0.76761(4) 0.22605(4) 0.03653(19) Uani 1 1 d . . . . .
Al2 Al 0.51284(7) 0.63220(6) 0.25451(6) 0.0318(3) Uani 1 1 d . . . . .
Al1 Al 0.52179(7) 0.86873(6) 0.24638(6) 0.0311(3) Uani 1 1 d . . . . .
O1 O 0.61558(17) 0.83772(14) 0.24105(17) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.46364(17) 0.80721(14) 0.25727(17) 0.0374(7) Uani 1 1 d . . . . .
O2 O 0.59379(17) 0.68016(14) 0.24521(17) 0.0372(7) Uani 1 1 d . . . . .
C1 C 0.6400(3) 0.7819(2) 0.2394(2) 0.0325(9) Uani 1 1 d . . . . .
O4 O 0.36780(19) 0.70956(17) 0.2619(2) 0.0494(9) Uani 1 1 d . . . . .
N3 N 0.5036(2) 0.57268(18) 0.18841(18) 0.0341(8) Uani 1 1 d . . . . .
N4 N 0.5174(2) 0.58305(18) 0.33105(18) 0.0339(8) Uani 1 1 d . . . . .
O6 O 0.7583(2) 0.64151(19) 0.2520(3) 0.0735(13) Uani 1 1 d . . . . .
N1 N 0.5024(2) 0.92325(18) 0.31392(18) 0.0358(8) Uani 1 1 d . . . . .
N2 N 0.4961(2) 0.91657(18) 0.17302(18) 0.0346(8) Uani 1 1 d . . . . .
C42 C 0.5560(4) 0.4912(3) 0.3898(3) 0.0543(14) Uani 1 1 d . . . . .
H42A H 0.577150 0.515931 0.425042 0.081 Uiso 1 1 calc GR . . . .
H42B H 0.593139 0.460365 0.380587 0.081 Uiso 1 1 calc GR . . . .
H42C H 0.506995 0.474232 0.403811 0.081 Uiso 1 1 calc GR . . . .
C4 C 0.4395(2) 0.7018(2) 0.2576(2) 0.0347(10) Uani 1 1 d . . . . .
O5 O 0.7887(3) 0.7967(3) 0.3662(2) 0.0866(17) Uani 1 1 d . . . . .
C15 C 0.4227(3) 0.9837(2) 0.2409(3) 0.0452(12) Uani 1 1 d . . . . .
H15 H 0.382186 1.011445 0.240158 0.054 Uiso 1 1 calc R . . . .
C47 C 0.4714(3) 0.5880(2) 0.1219(2) 0.0366(10) Uani 1 1 d . . . . .
C56 C 0.3331(3) 0.5821(3) 0.1696(3) 0.0525(14) Uani 1 1 d . . . . .
H56 H 0.361044 0.589702 0.212440 0.063 Uiso 1 1 calc R . . . .
C59 C 0.4896(3) 0.6045(2) 0.3953(2) 0.0387(10) Uani 1 1 d . . . . .
C2 C 0.5741(2) 0.7385(2) 0.2475(2) 0.0321(9) Uani 1 1 d . . . . .
C3 C 0.4946(2) 0.7526(2) 0.2546(2) 0.0324(9) Uani 1 1 d . . . . .
C45 C 0.5259(3) 0.5174(2) 0.2010(2) 0.0373(10) Uani 1 1 d . . . . .
C44 C 0.5506(3) 0.4983(2) 0.2651(2) 0.0412(11) Uani 1 1 d . . . . .
H44 H 0.576059 0.462007 0.267047 0.049 Uiso 1 1 calc R . . . .
C61 C 0.3884(3) 0.6103(3) 0.4769(3) 0.0570(15) Uani 1 1 d . . . . .
H61 H 0.337618 0.601039 0.490602 0.068 Uiso 1 1 calc R . . . .
C49 C 0.4902(3) 0.6133(2) 0.0061(3) 0.0456(12) Uani 1 1 d . . . . .
H49 H 0.523204 0.619582 -0.030087 0.055 Uiso 1 1 calc R . . . .
C53 C 0.6130(3) 0.5892(3) 0.0747(3) 0.0457(12) Uani 1 1 d . . . . .
H53 H 0.624800 0.568334 0.116902 0.055 Uiso 1 1 calc R . . . .
C52 C 0.3901(3) 0.5943(2) 0.1135(3) 0.0437(11) Uani 1 1 d . . . . .
C14 C 0.4545(3) 0.9687(2) 0.3043(2) 0.0414(11) Uani 1 1 d . . . . .
C30 C 0.5326(3) 0.9058(2) 0.1088(2) 0.0396(11) Uani 1 1 d . . . . .
C43 C 0.5416(3) 0.5274(2) 0.3269(2) 0.0398(11) Uani 1 1 d . . . . .
C16 C 0.4454(3) 0.9616(2) 0.1786(2) 0.0394(10) Uani 1 1 d . . . . .
C60 C 0.4136(3) 0.5887(3) 0.4158(3) 0.0479(13) Uani 1 1 d . . . . .
C48 C 0.5234(3) 0.5964(2) 0.0679(2) 0.0384(10) Uani 1 1 d . . . . .
C46 C 0.5236(3) 0.4711(2) 0.1464(3) 0.0476(12) Uani 1 1 d . . . . .
H46A H 0.479568 0.478609 0.116142 0.071 Uiso 1 1 calc GR . . . .
H46B H 0.517718 0.432971 0.166370 0.071 Uiso 1 1 calc GR . . . .
H46C H 0.571927 0.472417 0.121884 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.5358(3) 0.9117(2) 0.3807(2) 0.0427(11) Uani 1 1 d . . . . .
C55 C 0.6538(3) 0.6485(3) 0.0779(3) 0.0592(15) Uani 1 1 d . . . . .
H55A H 0.642062 0.670045 0.037302 0.089 Uiso 1 1 calc GR . . . .
H55B H 0.710018 0.642849 0.082450 0.089 Uiso 1 1 calc GR . . . .
H55C H 0.635247 0.670150 0.115911 0.089 Uiso 1 1 calc GR . . . .
C24 C 0.6601(4) 0.9661(3) 0.3448(3) 0.0624(16) Uani 1 1 d . . . . .
H24 H 0.638814 0.956063 0.299974 0.075 Uiso 1 1 calc R . . . .
C54 C 0.6457(3) 0.5526(3) 0.0167(3) 0.0555(14) Uani 1 1 d . . . . .
H54A H 0.618108 0.515755 0.013950 0.083 Uiso 1 1 calc GR . . . .
H54B H 0.701184 0.545480 0.024780 0.083 Uiso 1 1 calc GR . . . .
H54C H 0.638481 0.573695 -0.024842 0.083 Uiso 1 1 calc GR . . . .
C23 C 0.4913(3) 0.8790(3) 0.4273(3) 0.0488(13) Uani 1 1 d . . . . .
C62 C 0.4352(4) 0.6445(3) 0.5178(3) 0.0606(16) Uani 1 1 d . . . . .
H62 H 0.416969 0.657686 0.559024 0.073 Uiso 1 1 calc R . . . .
C35 C 0.5943(3) 0.9431(3) 0.0890(3) 0.0451(12) Uani 1 1 d . . . . .
C13 C 0.4308(4) 1.0072(3) 0.3629(3) 0.0572(15) Uani 1 1 d . . . . .
H13A H 0.381156 0.993751 0.379905 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.425430 1.047187 0.347946 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.470714 1.005003 0.397973 0.086 Uiso 1 1 calc GR . . . .
C32 C 0.5496(4) 0.8468(3) 0.0103(3) 0.0618(16) Uani 1 1 d . . . . .
H32 H 0.534498 0.815297 -0.016875 0.074 Uiso 1 1 calc R . . . .
C50 C 0.4099(3) 0.6208(3) -0.0031(3) 0.0519(13) Uani 1 1 d . . . . .
H50 H 0.389308 0.632127 -0.044927 0.062 Uiso 1 1 calc R . . . .
C58 C 0.2590(3) 0.6204(4) 0.1673(4) 0.0709(19) Uani 1 1 d . . . . .
H58A H 0.274075 0.661061 0.164940 0.106 Uiso 1 1 calc GR . . . .
H58B H 0.229177 0.613918 0.207276 0.106 Uiso 1 1 calc GR . . . .
H58C H 0.227097 0.610371 0.128412 0.106 Uiso 1 1 calc GR . . . .
C64 C 0.5387(3) 0.6405(3) 0.4364(2) 0.0472(12) Uani 1 1 d . . . . .
C6 C 0.7485(3) 0.6906(2) 0.2420(3) 0.0486(13) Uani 1 1 d . . . . .
C27 C 0.4091(4) 0.8553(3) 0.4110(3) 0.0619(17) Uani 1 1 d . . . . .
H27 H 0.395145 0.865931 0.364436 0.074 Uiso 1 1 calc R . . . .
C39 C 0.6209(3) 0.9973(3) 0.1284(3) 0.0530(13) Uani 1 1 d . . . . .
H39 H 0.584092 1.002720 0.165352 0.064 Uiso 1 1 calc R . . . .
C31 C 0.5083(3) 0.8574(3) 0.0696(3) 0.0471(12) Uani 1 1 d . . . . .
C19 C 0.6124(3) 0.9321(3) 0.3952(3) 0.0505(13) Uani 1 1 d . . . . .
C34 C 0.6323(3) 0.9296(3) 0.0295(3) 0.0580(16) Uani 1 1 d . . . . .
H34 H 0.673032 0.953830 0.015301 0.070 Uiso 1 1 calc R . . . .
C51 C 0.3605(3) 0.6118(3) 0.0493(3) 0.0505(13) Uani 1 1 d . . . . .
H51 H 0.306279 0.617152 0.042799 0.061 Uiso 1 1 calc R . . . .
C33 C 0.6116(4) 0.8816(3) -0.0087(3) 0.0655(18) Uani 1 1 d . . . . .
H33 H 0.639410 0.872702 -0.047355 0.079 Uiso 1 1 calc R . . . .
C36 C 0.4403(4) 0.8177(3) 0.0883(3) 0.0607(15) Uani 1 1 d . . . . .
H36 H 0.427204 0.825795 0.135227 0.073 Uiso 1 1 calc R . . . .
C65 C 0.3578(3) 0.5512(3) 0.3733(3) 0.0624(17) Uani 1 1 d . . . . .
H65 H 0.386320 0.538300 0.333508 0.075 Uiso 1 1 calc R . . . .
C22 C 0.5274(4) 0.8687(3) 0.4901(3) 0.0651(17) Uani 1 1 d . . . . .
H22 H 0.499875 0.847715 0.522206 0.078 Uiso 1 1 calc R . . . .
C68 C 0.6220(4) 0.6599(4) 0.4160(3) 0.0679(19) Uani 1 1 d . . . . .
H68 H 0.626725 0.653166 0.367546 0.081 Uiso 1 1 calc R . . . .
C63 C 0.5101(4) 0.6594(3) 0.4971(3) 0.0576(15) Uani 1 1 d . . . . .
H63 H 0.542102 0.682773 0.524795 0.069 Uiso 1 1 calc R . . . .
C17 C 0.4130(3) 0.9921(3) 0.1166(3) 0.0542(14) Uani 1 1 d . . . . .
H17A H 0.377801 1.023073 0.129614 0.081 Uiso 1 1 calc R . . . .
H17B H 0.455852 1.008433 0.091721 0.081 Uiso 1 1 calc R . . . .
H17C H 0.384540 0.964279 0.088862 0.081 Uiso 1 1 calc R . . . .
C28 C 0.3468(5) 0.8822(5) 0.4573(4) 0.090(3) Uani 1 1 d . . . . .
H28A H 0.357382 0.869971 0.502938 0.135 Uiso 1 1 calc GR . . . .
H28B H 0.295005 0.869041 0.443302 0.135 Uiso 1 1 calc GR . . . .
H28C H 0.349176 0.924322 0.454683 0.135 Uiso 1 1 calc GR . . . .
C37 C 0.4622(6) 0.7529(3) 0.0828(4) 0.094(3) Uani 1 1 d . . . . .
H37A H 0.470780 0.743146 0.036515 0.140 Uiso 1 1 calc GR . . . .
H37B H 0.419917 0.729227 0.099668 0.140 Uiso 1 1 calc GR . . . .
H37C H 0.509733 0.745453 0.108858 0.140 Uiso 1 1 calc GR . . . .
C20 C 0.6444(4) 0.9190(3) 0.4604(3) 0.0675(18) Uani 1 1 d . . . . .
H20 H 0.695392 0.931384 0.472050 0.081 Uiso 1 1 calc R . . . .
C21 C 0.6013(4) 0.8884(4) 0.5057(3) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.622924 0.880965 0.548355 0.088 Uiso 1 1 calc R . . . .
C5 C 0.7702(3) 0.7844(3) 0.3121(3) 0.0556(15) Uani 1 1 d . . . . .
C57 C 0.3100(5) 0.5178(4) 0.1683(5) 0.093(3) Uani 1 1 d . . . . .
H57A H 0.285047 0.508571 0.125706 0.140 Uiso 1 1 calc GR . . . .
H57B H 0.273907 0.509980 0.203860 0.140 Uiso 1 1 calc GR . . . .
H57C H 0.356595 0.493972 0.174507 0.140 Uiso 1 1 calc GR . . . .
C72 C 0.4200(6) 0.1518(4) 0.2022(6) 0.102(3) Uani 0.654(10) 1 d . U P A 1
H72 H 0.393607 0.120338 0.221483 0.122 Uiso 0.654(10) 1 calc R . P A 1
C73 C 0.5019(6) 0.1502(5) 0.1965(6) 0.107(3) Uani 0.654(10) 1 d G U P A 1
H73 H 0.530237 0.117664 0.211931 0.128 Uiso 0.654(10) 1 calc R . P A 1
C74 C 0.5413(4) 0.1973(6) 0.1677(7) 0.099(3) Uani 0.654(10) 1 d G U P A 1
H74 H 0.596086 0.196216 0.163845 0.119 Uiso 0.654(10) 1 calc R . P A 1
C75 C 0.4989(6) 0.2460(5) 0.1446(6) 0.099(3) Uani 0.654(10) 1 d G U P A 1
H75 H 0.525304 0.277441 0.125311 0.119 Uiso 0.654(10) 1 calc R . P A 1
C70 C 0.4170(6) 0.2476(4) 0.1503(6) 0.102(3) Uani 0.654(10) 1 d G U P A 1
C71 C 0.3776(4) 0.2005(5) 0.1791(6) 0.096(3) Uani 0.654(10) 1 d G U P A 1
H71 H 0.322824 0.201564 0.182949 0.116 Uiso 0.654(10) 1 calc R . P A 1
C67 C 0.2868(3) 0.5870(4) 0.3493(3) 0.078(2) Uani 1 1 d . . . . .
H67A H 0.255665 0.597786 0.387245 0.118 Uiso 1 1 calc GR . . . .
H67B H 0.255183 0.563971 0.318427 0.118 Uiso 1 1 calc GR . . . .
H67C H 0.304723 0.621915 0.327083 0.118 Uiso 1 1 calc GR . . . .
C25 C 0.6491(5) 1.0321(4) 0.3539(6) 0.100(3) Uani 1 1 d . . . . .
H25A H 0.595393 1.042597 0.342425 0.150 Uiso 1 1 calc GR . . . .
H25B H 0.684447 1.052821 0.325032 0.150 Uiso 1 1 calc GR . . . .
H25C H 0.660479 1.042547 0.399947 0.150 Uiso 1 1 calc GR . . . .
C26 C 0.7477(4) 0.9512(4) 0.3454(4) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.771342 0.962673 0.387833 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.772906 0.971999 0.309650 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.754262 0.909662 0.339139 0.113 Uiso 1 1 calc GR . . . .
C66 C 0.3312(4) 0.4956(4) 0.4120(4) 0.080(2) Uani 1 1 d . . . . .
H66A H 0.376802 0.472287 0.423959 0.120 Uiso 1 1 calc GR . . . .
H66B H 0.295857 0.472839 0.383770 0.120 Uiso 1 1 calc GR . . . .
H66C H 0.304513 0.507109 0.452049 0.120 Uiso 1 1 calc GR . . . .
C3AA C 0.6362(6) 0.7238(5) 0.4293(5) 0.105(3) Uani 1 1 d . . . . .
H3AA H 0.597688 0.746698 0.404514 0.158 Uiso 1 1 calc GR . . . .
H3AB H 0.688386 0.734214 0.415268 0.158 Uiso 1 1 calc GR . . . .
H3AC H 0.631556 0.731499 0.476567 0.158 Uiso 1 1 calc GR . . . .
C41 C 0.6178(4) 1.0524(3) 0.0854(4) 0.078(2) Uani 1 1 d . . . . .
H41A H 0.656572 1.049713 0.050867 0.117 Uiso 1 1 calc GR . . . .
H41B H 0.628895 1.086154 0.113115 0.117 Uiso 1 1 calc GR . . . .
H41C H 0.566022 1.056307 0.064951 0.117 Uiso 1 1 calc GR . . . .
C40 C 0.7036(4) 0.9885(3) 0.1594(4) 0.0706(18) Uani 1 1 d . . . . .
H40A H 0.703962 0.953883 0.187202 0.106 Uiso 1 1 calc GR . . . .
H40B H 0.717624 1.022099 0.186418 0.106 Uiso 1 1 calc GR . . . .
H40C H 0.741183 0.983899 0.124249 0.106 Uiso 1 1 calc GR . . . .
C29 C 0.4071(4) 0.7887(4) 0.4170(4) 0.079(2) Uani 1 1 d . . . . .
H29A H 0.447599 0.771942 0.389731 0.118 Uiso 1 1 calc GR . . . .
H29B H 0.356227 0.774407 0.401800 0.118 Uiso 1 1 calc GR . . . .
H29C H 0.416119 0.777529 0.463142 0.118 Uiso 1 1 calc GR . . . .
C38 C 0.3668(5) 0.8320(5) 0.0437(5) 0.098(3) Uani 1 1 d . . . . .
H38A H 0.351971 0.872401 0.050196 0.148 Uiso 1 1 calc GR . . . .
H38B H 0.323689 0.806937 0.055980 0.148 Uiso 1 1 calc GR . . . .
H38C H 0.378875 0.825721 -0.002732 0.148 Uiso 1 1 calc GR . . . .
C69 C 0.6840(5) 0.6222(6) 0.4523(7) 0.132(5) Uani 1 1 d . . . . .
H69A H 0.677698 0.625430 0.500104 0.198 Uiso 1 1 calc GR . . . .
H69B H 0.736001 0.635420 0.440818 0.198 Uiso 1 1 calc GR . . . .
H69C H 0.677559 0.581827 0.438930 0.198 Uiso 1 1 calc GR . . . .
C81 C 0.3569(6) 0.3941(5) 0.2812(8) 0.115(5) Uani 0.583(10) 1 d . U P B 1
H81 H 0.383410 0.429079 0.272639 0.138 Uiso 0.583(10) 1 calc R . P B 1
C80 C 0.2773(6) 0.3884(4) 0.2629(7) 0.113(6) Uani 0.583(10) 1 d G U P B 1
H80 H 0.250624 0.419488 0.242164 0.136 Uiso 0.583(10) 1 calc R . P B 1
C79 C 0.2376(4) 0.3361(5) 0.2757(6) 0.087(4) Uani 0.583(10) 1 d G U P B 1
H79 H 0.184366 0.332259 0.263464 0.104 Uiso 0.583(10) 1 calc R . P B 1
C78 C 0.2775(6) 0.2896(4) 0.3067(7) 0.096(4) Uani 0.583(10) 1 d G U P B 1
H78 H 0.250894 0.254621 0.315238 0.116 Uiso 0.583(10) 1 calc R . P B 1
C77 C 0.3570(6) 0.2953(4) 0.3250(6) 0.082(4) Uani 0.583(10) 1 d G U P B 1
C82 C 0.3967(4) 0.3476(5) 0.3122(7) 0.104(4) Uani 0.583(10) 1 d G U P B 1
H82 H 0.449939 0.351440 0.324414 0.124 Uiso 0.583(10) 1 calc R . P B 1
C83 C 0.3980(10) 0.2440(8) 0.3578(9) 0.102(5) Uani 0.583(10) 1 d . U P B 1
H83A H 0.364579 0.227497 0.391456 0.153 Uiso 0.583(10) 1 calc GR . P B 1
H83B H 0.446879 0.256835 0.378534 0.153 Uiso 0.583(10) 1 calc GR . P B 1
H83C H 0.408791 0.214630 0.324435 0.153 Uiso 0.583(10) 1 calc GR . P B 1
C8 C 0.8629(3) 0.8019(3) 0.1969(3) 0.0491(13) Uani 1 1 d . . . . .
H8 H 0.907038 0.802343 0.225738 0.059 Uiso 1 1 calc R . . . .
C7 C 0.8420(3) 0.7558(3) 0.1520(3) 0.0500(13) Uani 1 1 d . . . . .
C11 C 0.7698(3) 0.7731(3) 0.1184(2) 0.0490(12) Uani 1 1 d . . . . .
H11 H 0.741938 0.751339 0.086130 0.059 Uiso 1 1 calc R . . . .
C10 C 0.7485(3) 0.8292(3) 0.1430(3) 0.0499(13) Uani 1 1 d . . . . .
H10 H 0.703881 0.850656 0.129631 0.060 Uiso 1 1 calc R . . . .
C12 C 0.8872(4) 0.7004(4) 0.1394(4) 0.075(2) Uani 1 1 d . . . . .
H12A H 0.918482 0.690550 0.178792 0.112 Uiso 1 1 calc GR . . . .
H12B H 0.921421 0.706112 0.101974 0.112 Uiso 1 1 calc GR . . . .
H12C H 0.850863 0.668963 0.129396 0.112 Uiso 1 1 calc GR . . . .
C9 C 0.8057(3) 0.8471(3) 0.1906(3) 0.0498(13) Uani 1 1 d . . . . .
H9 H 0.806144 0.882476 0.214138 0.060 Uiso 1 1 calc R . . . .
C76 C 0.3634(11) 0.2939(9) 0.1268(9) 0.124(4) Uani 0.654(10) 1 d . U P A 1
H76A H 0.360813 0.324182 0.160341 0.187 Uiso 0.654(10) 1 calc GR . P A 1
H76B H 0.311557 0.277673 0.118864 0.187 Uiso 0.654(10) 1 calc GR . P A 1
H76C H 0.382625 0.310256 0.085681 0.187 Uiso 0.654(10) 1 calc GR . P A 1
C83' C 0.2231(13) 0.3705(11) 0.2541(11) 0.093(5) Uiso 0.417(10) 1 d . U P B 2
H76' H 0.210818 0.406360 0.277210 0.139 Uiso 0.417(10) 1 calc GR . P B 2
H0AA H 0.180040 0.343296 0.258269 0.139 Uiso 0.417(10) 1 calc GR . P B 2
H8AA H 0.231290 0.378738 0.207375 0.139 Uiso 0.417(10) 1 calc GR . P B 2
C81' C 0.4350(8) 0.3472(8) 0.3121(11) 0.112(6) Uiso 0.417(10) 1 d . U P B 2
H72' H 0.483522 0.366530 0.311572 0.134 Uiso 0.417(10) 1 calc R . P B 2
C82' C 0.3681(10) 0.3736(6) 0.2834(10) 0.106(5) Uiso 0.417(10) 1 d G U P B 2
H71' H 0.371853 0.410557 0.263701 0.127 Uiso 0.417(10) 1 calc R . P B 2
C77' C 0.2956(8) 0.3446(7) 0.2841(7) 0.084(6) Uiso 0.417(10) 1 d G U P B 2
C78' C 0.2900(7) 0.2893(7) 0.3135(9) 0.090(5) Uiso 0.417(10) 1 d G U P B 2
H75' H 0.241504 0.269980 0.313974 0.108 Uiso 0.417(10) 1 calc R . P B 2
C79' C 0.3569(9) 0.2630(6) 0.3422(10) 0.094(5) Uiso 0.417(10) 1 d G U P B 2
H74' H 0.353172 0.225953 0.361845 0.113 Uiso 0.417(10) 1 calc R . P B 2
C80' C 0.4294(8) 0.2919(7) 0.3415(8) 0.096(7) Uiso 0.417(10) 1 d G U P B 2
H73' H 0.474181 0.274227 0.360645 0.115 Uiso 0.417(10) 1 calc R . P B 2
C72' C 0.3832(8) 0.2298(9) 0.1460(11) 0.087(4) Uiso 0.346(10) 1 d . U P A 2
H81' H 0.330579 0.239484 0.136738 0.104 Uiso 0.346(10) 1 calc R . P A 2
C71' C 0.4017(8) 0.1782(9) 0.1804(11) 0.086(4) Uiso 0.346(10) 1 d DG U P A 2
H82' H 0.361362 0.153334 0.194246 0.103 Uiso 0.346(10) 1 calc R . P A 2
C70' C 0.4803(10) 0.1636(9) 0.1942(12) 0.102(4) Uiso 0.346(10) 1 d DG U P A 2
C75' C 0.5405(7) 0.2007(11) 0.1735(15) 0.103(4) Uiso 0.346(10) 1 d DG U P A 2
H78' H 0.593153 0.191027 0.182701 0.123 Uiso 0.346(10) 1 calc R . P A 2
C74' C 0.5221(10) 0.2524(10) 0.1390(14) 0.103(4) Uiso 0.346(10) 1 d G U P A 2
H79' H 0.562371 0.277177 0.125193 0.123 Uiso 0.346(10) 1 calc R . P A 2
C73' C 0.4434(11) 0.2669(8) 0.1253(11) 0.102(4) Uiso 0.346(10) 1 d G U P A 2
H80' H 0.431085 0.301407 0.102211 0.122 Uiso 0.346(10) 1 calc R . P A 2
C76' C 0.5014(16) 0.1216(14) 0.2463(16) 0.135(6) Uiso 0.346(10) 1 d D U P A 2
H83' H 0.476586 0.132556 0.287499 0.202 Uiso 0.346(10) 1 calc GR . P A 2
H9AA H 0.557873 0.121315 0.253086 0.202 Uiso 0.346(10) 1 calc GR . P A 2
H0BA H 0.483777 0.083124 0.232915 0.202 Uiso 0.346(10) 1 calc GR . 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
Mn1 C1 1.902(4) . ?
Mn1 C6 1.778(6) . ?
Mn1 C5 1.778(6) . ?
Mn1 C8 2.158(5) . ?
Mn1 C7 2.184(4) . ?
Mn1 C11 2.176(5) . ?
Mn1 C10 2.164(5) . ?
Mn1 C9 2.165(5) . ?
Al2 O2 1.761(3) . ?
Al2 N3 1.889(4) . ?
Al2 N4 1.886(4) . ?
Al2 C4 2.010(5) . ?
Al1 O1 1.739(3) . ?
Al1 O3 1.725(3) . ?
Al1 N1 1.860(4) . ?
Al1 N2 1.861(4) . ?
O1 C1 1.334(6) . ?
O3 C3 1.348(6) . ?
O2 C2 1.368(6) . ?
C1 C2 1.499(6) . ?
O4 C4 1.228(5) . ?
N3 C47 1.460(6) . ?
N3 C45 1.334(6) . ?
N4 C59 1.454(6) . ?
N4 C43 1.332(7) . ?
O6 C6 1.146(7) . ?
N1 C14 1.323(6) . ?
N1 C18 1.454(6) . ?
N2 C30 1.449(6) . ?
N2 C16 1.340(6) . ?
C42 C43 1.513(7) . ?
C4 C3 1.486(7) . ?
O5 C5 1.146(7) . ?
C15 C14 1.400(7) . ?
C15 C16 1.397(7) . ?
C47 C52 1.387(7) . ?
C47 C48 1.413(7) . ?
C56 C52 1.514(8) . ?
C56 C58 1.524(9) . ?
C56 C57 1.512(10) . ?
C59 C60 1.401(7) . ?
C59 C64 1.411(8) . ?
C2 C3 1.391(6) . ?
C45 C44 1.401(7) . ?
C45 C46 1.510(7) . ?
C44 C43 1.405(7) . ?
C61 C60 1.383(8) . ?
C61 C62 1.365(10) . ?
C49 C48 1.393(7) . ?
C49 C50 1.374(7) . ?
C53 C48 1.524(7) . ?
C53 C55 1.515(8) . ?
C53 C54 1.532(8) . ?
C52 C51 1.415(8) . ?
C14 C13 1.518(7) . ?
C30 C35 1.405(7) . ?
C30 C31 1.405(8) . ?
C16 C17 1.506(7) . ?
C60 C65 1.515(9) . ?
C18 C23 1.416(8) . ?
C18 C19 1.398(8) . ?
C24 C19 1.510(9) . ?
C24 C25 1.524(12) . ?
C24 C26 1.517(9) . ?
C23 C27 1.516(9) . ?
C23 C22 1.395(8) . ?
C62 C63 1.380(8) . ?
C35 C39 1.521(9) . ?
C35 C34 1.391(8) . ?
C32 C31 1.401(8) . ?
C32 C33 1.372(10) . ?
C50 C51 1.364(9) . ?
C64 C68 1.537(8) . ?
C64 C63 1.377(7) . ?
C27 C28 1.539(9) . ?
C27 C29 1.520(11) . ?
C39 C41 1.517(9) . ?
C39 C40 1.528(9) . ?
C31 C36 1.513(9) . ?
C19 C20 1.423(8) . ?
C34 C33 1.369(10) . ?
C36 C37 1.523(10) . ?
C36 C38 1.544(9) . ?
C65 C67 1.516(10) . ?
C65 C66 1.551(10) . ?
C22 C21 1.355(10) . ?
C68 C3AA 1.495(12) . ?
C68 C69 1.522(13) . ?
C20 C21 1.362(11) . ?
C72 C73 1.3900 . ?
C72 C71 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 C76 1.459(18) . ?
C81 C80 1.3900 . ?
C81 C82 1.3900 . ?
C80 C79 1.3900 . ?
C79 C78 1.3900 . ?
C78 C77 1.3900 . ?
C77 C82 1.3900 . ?
C77 C83 1.499(19) . ?
C8 C7 1.415(8) . ?
C8 C9 1.413(8) . ?
C7 C11 1.431(8) . ?
C7 C12 1.497(9) . ?
C11 C10 1.415(9) . ?
C10 C9 1.399(8) . ?
C83' C77' 1.47(2) . ?
C81' C82' 1.3900 . ?
C81' C80' 1.3900 . ?
C82' C77' 1.3900 . ?
C77' C78' 1.3900 . ?
C78' C79' 1.3900 . ?
C79' C80' 1.3900 . ?
C72' C71' 1.3900 . ?
C72' C73' 1.3900 . ?
C71' C70' 1.3900 . ?
C70' C75' 1.3900 . ?
C70' C76' 1.45(2) . ?
C75' C74' 1.3900 . ?
C74' C73' 1.3900 . ?

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
C1 Mn1 C8 147.9(2) . . ?
C1 Mn1 C7 145.7(2) . . ?
C1 Mn1 C11 107.60(19) . . ?
C1 Mn1 C10 90.23(19) . . ?
C1 Mn1 C9 109.7(2) . . ?
C6 Mn1 C1 97.5(2) . . ?
C6 Mn1 C5 92.4(3) . . ?
C6 Mn1 C8 114.5(2) . . ?
C6 Mn1 C7 90.5(2) . . ?
C6 Mn1 C11 103.5(3) . . ?
C6 Mn1 C10 140.6(3) . . ?
C6 Mn1 C9 152.2(2) . . ?
C5 Mn1 C1 90.0(2) . . ?
C5 Mn1 C8 91.4(2) . . ?
C5 Mn1 C7 123.0(2) . . ?
C5 Mn1 C11 154.1(2) . . ?
C5 Mn1 C10 126.3(3) . . ?
C5 Mn1 C9 93.1(3) . . ?
C8 Mn1 C7 38.0(2) . . ?
C8 Mn1 C11 63.6(2) . . ?
C8 Mn1 C10 63.5(2) . . ?
C8 Mn1 C9 38.2(2) . . ?
C11 Mn1 C7 38.3(2) . . ?
C10 Mn1 C7 63.9(2) . . ?
C10 Mn1 C11 38.1(2) . . ?
C10 Mn1 C9 37.7(2) . . ?
C9 Mn1 C7 63.9(2) . . ?
C9 Mn1 C11 63.5(2) . . ?
O2 Al2 N3 115.00(16) . . ?
O2 Al2 N4 115.66(17) . . ?
O2 Al2 C4 89.81(17) . . ?
N3 Al2 C4 122.91(18) . . ?
N4 Al2 N3 97.87(18) . . ?
N4 Al2 C4 117.07(18) . . ?
O1 Al1 N1 119.27(17) . . ?
O1 Al1 N2 112.72(17) . . ?
O3 Al1 O1 101.58(16) . . ?
O3 Al1 N1 109.87(18) . . ?
O3 Al1 N2 116.62(17) . . ?
N1 Al1 N2 97.66(18) . . ?
C1 O1 Al1 132.0(3) . . ?
C3 O3 Al1 121.3(3) . . ?
C2 O2 Al2 114.0(2) . . ?
O1 C1 Mn1 117.9(3) . . ?
O1 C1 C2 113.1(4) . . ?
C2 C1 Mn1 129.0(3) . . ?
C47 N3 Al2 118.8(3) . . ?
C45 N3 Al2 121.7(3) . . ?
C45 N3 C47 119.5(4) . . ?
C59 N4 Al2 120.0(3) . . ?
C43 N4 Al2 121.3(3) . . ?
C43 N4 C59 118.6(4) . . ?
C14 N1 Al1 122.1(3) . . ?
C14 N1 C18 119.8(4) . . ?
C18 N1 Al1 117.9(3) . . ?
C30 N2 Al1 119.6(3) . . ?
C16 N2 Al1 121.3(3) . . ?
C16 N2 C30 119.1(4) . . ?
O4 C4 Al2 136.4(4) . . ?
O4 C4 C3 120.7(4) . . ?
C3 C4 Al2 102.9(3) . . ?
C16 C15 C14 126.9(4) . . ?
C52 C47 N3 118.8(4) . . ?
C52 C47 C48 121.6(4) . . ?
C48 C47 N3 119.6(4) . . ?
C52 C56 C58 114.1(5) . . ?
C57 C56 C52 109.4(5) . . ?
C57 C56 C58 110.0(5) . . ?
C60 C59 N4 118.9(4) . . ?
C60 C59 C64 120.8(5) . . ?
C64 C59 N4 120.3(4) . . ?
O2 C2 C1 117.0(3) . . ?
O2 C2 C3 117.5(4) . . ?
C3 C2 C1 125.5(4) . . ?
O3 C3 C4 118.1(4) . . ?
O3 C3 C2 126.3(4) . . ?
C2 C3 C4 115.6(4) . . ?
N3 C45 C44 122.7(4) . . ?
N3 C45 C46 121.2(4) . . ?
C44 C45 C46 116.1(5) . . ?
C45 C44 C43 127.7(5) . . ?
C62 C61 C60 122.6(5) . . ?
C50 C49 C48 121.9(5) . . ?
C48 C53 C54 111.5(4) . . ?
C55 C53 C48 110.9(5) . . ?
C55 C53 C54 110.0(5) . . ?
C47 C52 C56 122.5(5) . . ?
C47 C52 C51 117.8(5) . . ?
C51 C52 C56 119.7(5) . . ?
N1 C14 C15 122.8(4) . . ?
N1 C14 C13 120.7(4) . . ?
C15 C14 C13 116.5(4) . . ?
C35 C30 N2 118.5(5) . . ?
C31 C30 N2 119.6(4) . . ?
C31 C30 C35 121.8(5) . . ?
N4 C43 C42 120.6(5) . . ?
N4 C43 C44 122.8(4) . . ?
C44 C43 C42 116.5(5) . . ?
N2 C16 C15 122.4(4) . . ?
N2 C16 C17 120.4(4) . . ?
C15 C16 C17 117.1(4) . . ?
C59 C60 C65 123.1(5) . . ?
C61 C60 C59 117.7(5) . . ?
C61 C60 C65 119.2(5) . . ?
C47 C48 C53 123.4(4) . . ?
C49 C48 C47 117.4(4) . . ?
C49 C48 C53 119.2(4) . . ?
C23 C18 N1 119.3(5) . . ?
C19 C18 N1 117.8(5) . . ?
C19 C18 C23 122.8(5) . . ?
C19 C24 C25 110.9(6) . . ?
C19 C24 C26 114.6(6) . . ?
C26 C24 C25 109.8(6) . . ?
C18 C23 C27 123.0(5) . . ?
C22 C23 C18 116.3(6) . . ?
C22 C23 C27 120.7(5) . . ?
C61 C62 C63 118.9(5) . . ?
C30 C35 C39 123.8(5) . . ?
C34 C35 C30 117.6(6) . . ?
C34 C35 C39 118.6(5) . . ?
C33 C32 C31 122.0(6) . . ?
C51 C50 C49 119.9(5) . . ?
C59 C64 C68 123.0(5) . . ?
C63 C64 C59 118.2(5) . . ?
C63 C64 C68 118.8(5) . . ?
O6 C6 Mn1 171.2(4) . . ?
C23 C27 C28 111.5(6) . . ?
C23 C27 C29 111.0(5) . . ?
C29 C27 C28 109.4(6) . . ?
C35 C39 C40 111.0(5) . . ?
C41 C39 C35 112.0(5) . . ?
C41 C39 C40 110.8(5) . . ?
C30 C31 C36 123.1(5) . . ?
C32 C31 C30 117.1(5) . . ?
C32 C31 C36 119.9(6) . . ?
C18 C19 C24 122.5(5) . . ?
C18 C19 C20 116.7(6) . . ?
C20 C19 C24 120.8(5) . . ?
C33 C34 C35 122.0(6) . . ?
C50 C51 C52 121.3(5) . . ?
C34 C33 C32 119.5(5) . . ?
C31 C36 C37 111.9(6) . . ?
C31 C36 C38 109.8(5) . . ?
C37 C36 C38 110.9(7) . . ?
C60 C65 C67 110.6(6) . . ?
C60 C65 C66 111.5(5) . . ?
C67 C65 C66 111.0(5) . . ?
C21 C22 C23 122.2(6) . . ?
C3AA C68 C64 112.1(6) . . ?
C3AA C68 C69 111.0(7) . . ?
C69 C68 C64 109.8(7) . . ?
C64 C63 C62 121.8(6) . . ?
C21 C20 C19 120.7(6) . . ?
C22 C21 C20 121.3(6) . . ?
O5 C5 Mn1 175.1(5) . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C70 120.0 . . ?
C75 C70 C76 127.2(11) . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C76 112.8(11) . . ?
C70 C71 C72 120.0 . . ?
C80 C81 C82 120.0 . . ?
C81 C80 C79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C77 C78 C79 120.0 . . ?
C78 C77 C83 118.3(10) . . ?
C82 C77 C78 120.0 . . ?
C82 C77 C83 121.7(10) . . ?
C77 C82 C81 120.0 . . ?
C7 C8 Mn1 72.0(3) . . ?
C9 C8 Mn1 71.2(3) . . ?
C9 C8 C7 108.8(5) . . ?
C8 C7 Mn1 70.0(3) . . ?
C8 C7 C11 106.7(5) . . ?
C8 C7 C12 127.3(6) . . ?
C11 C7 Mn1 70.5(3) . . ?
C11 C7 C12 125.9(6) . . ?
C12 C7 Mn1 126.2(4) . . ?
C7 C11 Mn1 71.2(3) . . ?
C10 C11 Mn1 70.5(3) . . ?
C10 C11 C7 108.0(5) . . ?
C11 C10 Mn1 71.4(3) . . ?
C9 C10 Mn1 71.2(3) . . ?
C9 C10 C11 108.4(5) . . ?
C8 C9 Mn1 70.6(3) . . ?
C10 C9 Mn1 71.1(3) . . ?
C10 C9 C8 108.0(5) . . ?
C82' C81' C80' 120.0 . . ?
C77' C82' C81' 120.0 . . ?
C82' C77' C83' 122.1(15) . . ?
C82' C77' C78' 120.0 . . ?
C78' C77' C83' 117.9(15) . . ?
C79' C78' C77' 120.0 . . ?
C78' C79' C80' 120.0 . . ?
C79' C80' C81' 120.0 . . ?
C71' C72' C73' 120.0 . . ?
C70' C71' C72' 120.0 . . ?
C71' C70' C75' 120.0 . . ?
C71' C70' C76' 121.1(10) . . ?
C75' C70' C76' 116.2(10) . . ?
C74' C75' C70' 120.0 . . ?
C75' C74' C73' 120.0 . . ?
C74' C73' C72' 120.0 . . ?

_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.775
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7524(10)
2 0.2476(10)
####################################################################### 
# 
# 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_4-Cr
_database_code_depnum_ccdc_archive 'CCDC 2095251'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H82 Al2 Cr N4 O9, C7 H8'
_chemical_formula_sum            'C74 H90 Al2 Cr N4 O9'
_chemical_formula_weight         1285.45
_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 0.0181 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'
Cr Cr -0.1635 2.4439 '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                   15.2826(5)
_cell_length_b                   21.3743(9)
_cell_length_c                   21.5531(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.741(3)
_cell_angle_gamma                90
_cell_volume                     7032.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      73.3150
_cell_measurement_theta_min      4.0150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -9 -1 0.0181
7 10 0 0.0155
-7 -10 0 0.0244
-4 -7 11 0.1074
-2 7 12 0.1050
-8 9 -1 0.0318
-5 1 -11 0.1236
5 -2 11 0.1042
-7 9 1 0.0165

_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23573
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.537
_diffrn_reflns_theta_min         3.558
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  25.00   1.00   21.27    --  -42.36  77.00  60.00   89
  2  ω     16.00  99.00   1.00   21.27    --   42.36  57.00 -60.00   83
  3  ω     77.00 159.00   1.00   75.28    --  105.13  61.00 -90.00   82
  4  ω     91.00 176.00   1.00   75.28    --  105.13  61.00 150.00   85
  5  ω     72.00 107.00   1.00   75.28    --  105.13 -61.00 150.00   35
  6  ω     32.00 118.00   1.00   75.28    --  105.13 -77.00  30.00   86
  7  ω     50.00 121.00   1.00   75.28    --  105.13-125.00 -30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8280
_reflns_number_total             13489
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.033
_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)+(0.0035P)²+3.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C62(H62), C50(H50), C53(H53), C36(H36), C65(H65), C24(H24), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C47(H47), C60(H60), C48(H48), C58(H58), C12(H12), C18(H18),
 C31(H31), C59(H59), C46(H46), C30(H30), C29(H29), C19(H19), C41(H41), C69(H69),
  C72(H72), C70(H70), C73(H73), C71(H71)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C55(H55A,H55B,H55C), C66(H66A,H66B,H66C), C51(H51A,H51B,
 H51C), C14(H14A,H14B,H14C), C39(H39A,H39B,H39C), C67(H67A,H67B,H67C), C37(H37A,
 H37B,H37C), C64(H64A,H64B,H64C), C22(H22A,H22B,H22C), C54(H54A,H54B,H54C),
 C38(H38A,H38B,H38C), C52(H52A,H52B,H52C), C63(H63A,H63B,H63C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C23(H23A,H23B,H23C), C10(H10A,H10B,H10C), C74(H74A,
 H74B,H74C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C)
;
_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
Cr1 Cr 0.73323(4) 0.22606(3) 0.32302(3) 0.02882(14) Uani 1 1 d . . . . .
Al2 Al 0.96837(6) 0.36512(5) 0.23468(5) 0.0240(2) Uani 1 1 d . . . . .
Al1 Al 0.62925(7) 0.42362(6) 0.25710(5) 0.0274(2) Uani 1 1 d . . . . .
O1 O 0.65346(15) 0.34576(13) 0.27840(12) 0.0297(6) Uani 1 1 d . . . . .
O2 O 0.88276(15) 0.32057(13) 0.26449(12) 0.0298(6) Uani 1 1 d . . . . .
N3 N 1.01938(19) 0.32632(15) 0.16777(14) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.73174(16) 0.44981(13) 0.23882(13) 0.0324(6) Uani 1 1 d . . . . .
N4 N 1.06826(18) 0.37248(14) 0.28826(13) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.89466(18) 0.49415(14) 0.20865(16) 0.0439(7) Uani 1 1 d . . . . .
C57 C 1.0360(3) 0.3772(2) 0.06726(18) 0.0329(9) Uani 1 1 d . . . . .
C49 C 1.0525(2) 0.4054(2) 0.39685(18) 0.0329(9) Uani 1 1 d . . . . .
C21 C 0.4740(3) 0.3960(2) 0.4026(2) 0.0449(11) Uani 1 1 d . . . . .
H21 H 0.451564 0.419171 0.365932 0.054 Uiso 1 1 calc R . . . .
C61 C 0.9121(2) 0.30609(18) 0.07960(17) 0.0297(8) Uani 1 1 d . . . . .
C17 C 0.5981(3) 0.4126(2) 0.4817(2) 0.0487(12) Uani 1 1 d . . . . .
H17 H 0.567780 0.386846 0.508047 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5621(3) 0.4246(2) 0.42313(19) 0.0378(9) Uani 1 1 d . . . . .
C6 C 0.6117(3) 0.2166(2) 0.3210(2) 0.0446(11) Uani 1 1 d . . . . .
C43 C 1.1174(3) 0.2448(2) 0.1295(2) 0.0463(11) Uani 1 1 d . . . . .
H43A H 1.067351 0.223539 0.111006 0.069 Uiso 1 1 calc GR . . . .
H43B H 1.157698 0.214706 0.147524 0.069 Uiso 1 1 calc GR . . . .
H43C H 1.145733 0.268277 0.098168 0.069 Uiso 1 1 calc GR . . . .
C44 C 1.0727(2) 0.42029(18) 0.33593(17) 0.0282(8) Uani 1 1 d . . . . .
C47 C 1.0850(3) 0.5125(2) 0.4262(2) 0.0485(12) Uani 1 1 d . . . . .
H47 H 1.089869 0.543305 0.456652 0.058 Uiso 1 1 calc R . . . .
C60 C 0.8867(3) 0.3171(2) 0.01748(18) 0.0375(9) Uani 1 1 d . . . . .
H60 H 0.835971 0.298237 0.000884 0.045 Uiso 1 1 calc R . . . .
C48 C 1.0601(3) 0.4526(2) 0.4412(2) 0.0415(10) Uani 1 1 d . . . . .
H48 H 1.048057 0.443533 0.482128 0.050 Uiso 1 1 calc R . . . .
C62 C 1.1125(3) 0.4163(2) 0.0924(2) 0.0404(10) Uani 1 1 d . . . . .
H62 H 1.121923 0.406657 0.136706 0.048 Uiso 1 1 calc R . . . .
C32 C 0.6027(3) 0.4248(2) 0.08538(18) 0.0347(9) Uani 1 1 d . . . . .
C20 C 0.6895(3) 0.4902(2) 0.4037(2) 0.0418(10) Uani 1 1 d . . . . .
C58 C 1.0081(3) 0.3849(2) 0.00527(19) 0.0387(10) Uani 1 1 d . . . . .
H58 H 1.039969 0.411001 -0.019771 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4750(3) 0.5180(2) 0.2456(2) 0.0452(11) Uani 1 1 d . . . . .
H12 H 0.434637 0.550396 0.240369 0.054 Uiso 1 1 calc R . . . .
C55 C 1.2148(3) 0.4905(3) 0.2434(3) 0.0605(14) Uani 1 1 d . . . . .
H55A H 1.248409 0.515287 0.273029 0.091 Uiso 1 1 calc GR . . . .
H55B H 1.227512 0.503386 0.202091 0.091 Uiso 1 1 calc GR . . . .
H55C H 1.229730 0.447180 0.248869 0.091 Uiso 1 1 calc GR . . . .
C50 C 1.0204(3) 0.3417(2) 0.41560(18) 0.0369(9) Uani 1 1 d . . . . .
H50 H 1.031636 0.312337 0.381981 0.044 Uiso 1 1 calc R . . . .
C66 C 0.8642(4) 0.1954(2) 0.0948(3) 0.0549(13) Uani 1 1 d . . . . .
H66A H 0.828880 0.168569 0.119132 0.082 Uiso 1 1 calc GR . . . .
H66B H 0.924188 0.182035 0.098794 0.082 Uiso 1 1 calc GR . . . .
H66C H 0.844026 0.193200 0.051980 0.082 Uiso 1 1 calc GR . . . .
C53 C 1.1175(3) 0.4996(2) 0.2531(2) 0.0390(10) Uani 1 1 d . . . . .
H53 H 1.085524 0.470626 0.224950 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6768(4) 0.4372(3) 0.5026(2) 0.0593(14) Uani 1 1 d . . . . .
H18 H 0.699886 0.427631 0.542195 0.071 Uiso 1 1 calc R . . . .
C36 C 0.6530(3) 0.4855(2) 0.08928(19) 0.0405(10) Uani 1 1 d . . . . .
H36 H 0.644398 0.504412 0.129954 0.049 Uiso 1 1 calc R . . . .
C51 C 0.9217(3) 0.3436(2) 0.4236(2) 0.0461(11) Uani 1 1 d . . . . .
H51A H 0.908679 0.374778 0.453852 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.902295 0.303428 0.437413 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.892137 0.353714 0.384612 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.4315(3) 0.4966(3) 0.1356(2) 0.0603(15) Uani 1 1 d . . . . .
H14A H 0.373548 0.507032 0.147565 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.428816 0.460838 0.108702 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.455842 0.531445 0.114201 0.091 Uiso 1 1 calc GR . . . .
C39 C 1.2092(3) 0.3324(2) 0.33198(19) 0.0380(10) Uani 1 1 d . . . . .
H39A H 1.236195 0.372929 0.332413 0.057 Uiso 1 1 calc GR . . . .
H39B H 1.251516 0.301282 0.321788 0.057 Uiso 1 1 calc GR . . . .
H39C H 1.187774 0.323554 0.372204 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.6041(3) 0.3898(2) 0.0304(2) 0.0440(11) Uani 1 1 d . . . . .
H31 H 0.635326 0.404943 -0.002360 0.053 Uiso 1 1 calc R . . . .
C28 C 0.5127(3) 0.3416(2) 0.1293(2) 0.0399(10) Uani 1 1 d . . . . .
C65 C 0.8570(3) 0.2626(2) 0.11781(19) 0.0354(9) Uani 1 1 d . . . . .
H65 H 0.878719 0.264411 0.161306 0.042 Uiso 1 1 calc R . . . .
C67 C 0.7609(3) 0.2831(2) 0.1137(2) 0.0442(11) Uani 1 1 d . . . . .
H67A H 0.757212 0.326803 0.123731 0.066 Uiso 1 1 calc GR . . . .
H67B H 0.728517 0.259267 0.142548 0.066 Uiso 1 1 calc GR . . . .
H67C H 0.736869 0.276276 0.072327 0.066 Uiso 1 1 calc GR . . . .
C45 C 1.0966(3) 0.4814(2) 0.3189(2) 0.0368(9) Uani 1 1 d . . . . .
C37 C 0.6217(4) 0.5322(2) 0.0388(2) 0.0575(13) Uani 1 1 d . . . . .
H37A H 0.631781 0.515018 -0.001441 0.086 Uiso 1 1 calc GR . . . .
H37B H 0.653424 0.570693 0.044093 0.086 Uiso 1 1 calc GR . . . .
H37C H 0.560187 0.539967 0.042035 0.086 Uiso 1 1 calc GR . . . .
C59 C 0.9348(3) 0.3552(2) -0.02025(19) 0.0421(10) Uani 1 1 d . . . . .
H59 H 0.917992 0.360580 -0.061946 0.050 Uiso 1 1 calc R . . . .
C46 C 1.1026(3) 0.5264(2) 0.3658(2) 0.0449(11) Uani 1 1 d . . . . .
H46 H 1.118986 0.566952 0.355869 0.054 Uiso 1 1 calc R . . . .
C24 C 0.7382(3) 0.5365(2) 0.3642(3) 0.0538(13) Uani 1 1 d . . . . .
H24 H 0.714886 0.532908 0.321238 0.065 Uiso 1 1 calc R . . . .
C30 C 0.5608(3) 0.3338(3) 0.0236(2) 0.0531(13) Uani 1 1 d . . . . .
H30 H 0.561168 0.312191 -0.013788 0.064 Uiso 1 1 calc R . . . .
C29 C 0.5170(3) 0.3101(2) 0.0723(2) 0.0499(12) Uani 1 1 d . . . . .
H29 H 0.489024 0.271610 0.067488 0.060 Uiso 1 1 calc R . . . .
C64 C 1.1968(3) 0.4016(3) 0.0606(3) 0.0684(17) Uani 1 1 d . . . . .
H64A H 1.190172 0.412763 0.017450 0.103 Uiso 1 1 calc GR . . . .
H64B H 1.209289 0.357749 0.064256 0.103 Uiso 1 1 calc GR . . . .
H64C H 1.244183 0.425168 0.079909 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.4841(4) 0.3287(3) 0.3837(3) 0.0635(15) Uani 1 1 d . . . . .
H22A H 0.525517 0.325877 0.351740 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.428516 0.312658 0.368416 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.504759 0.304584 0.419068 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.7215(3) 0.4764(3) 0.4643(2) 0.0550(14) Uani 1 1 d . . . . .
H19 H 0.774114 0.494137 0.479007 0.066 Uiso 1 1 calc R . . . .
C54 C 1.0880(3) 0.5655(2) 0.2354(2) 0.0527(12) Uani 1 1 d . . . . .
H54A H 1.122988 0.595360 0.258706 0.079 Uiso 1 1 calc GR . . . .
H54B H 1.027523 0.570716 0.244443 0.079 Uiso 1 1 calc GR . . . .
H54C H 1.094805 0.571914 0.191786 0.079 Uiso 1 1 calc GR . . . .
C33 C 0.4641(3) 0.3133(3) 0.1822(2) 0.0562(14) Uani 1 1 d . . . . .
H33 H 0.494650 0.326694 0.220991 0.067 Uiso 1 1 calc R . . . .
C38 C 0.7515(3) 0.4737(3) 0.0834(2) 0.0540(13) Uani 1 1 d . . . . .
H38A H 0.770896 0.442312 0.112796 0.081 Uiso 1 1 calc GR . . . .
H38B H 0.783187 0.511780 0.091566 0.081 Uiso 1 1 calc GR . . . .
H38C H 0.761777 0.459545 0.042084 0.081 Uiso 1 1 calc GR . . . .
C52 C 1.0670(3) 0.3168(3) 0.4756(2) 0.0555(13) Uani 1 1 d . . . . .
H52A H 1.129243 0.317305 0.471184 0.083 Uiso 1 1 calc GR . . . .
H52B H 1.048182 0.274761 0.483070 0.083 Uiso 1 1 calc GR . . . .
H52C H 1.052736 0.342900 0.509941 0.083 Uiso 1 1 calc GR . . . .
C63 C 1.0904(4) 0.4855(3) 0.0866(3) 0.0668(16) Uani 1 1 d . . . . .
H63A H 1.137790 0.509864 0.104782 0.100 Uiso 1 1 calc GR . . . .
H63B H 1.037915 0.494086 0.107869 0.100 Uiso 1 1 calc GR . . . .
H63C H 1.081532 0.496277 0.043535 0.100 Uiso 1 1 calc GR . . . .
C26 C 0.8365(3) 0.5238(3) 0.3653(3) 0.0753(19) Uani 1 1 d . . . . .
H26A H 0.862140 0.533488 0.405689 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.862875 0.549378 0.334708 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.846423 0.480464 0.356151 0.113 Uiso 1 1 calc GR . . . .
C34 C 0.3716(4) 0.3372(4) 0.1834(4) 0.116(3) Uani 1 1 d . . . . .
H34A H 0.342645 0.331448 0.143297 0.174 Uiso 1 1 calc GR . . . .
H34B H 0.372299 0.380930 0.193712 0.174 Uiso 1 1 calc GR . . . .
H34C H 0.340717 0.314545 0.213996 0.174 Uiso 1 1 calc GR . . . .
C23 C 0.4063(4) 0.4019(3) 0.4525(3) 0.0701(17) Uani 1 1 d . . . . .
H23A H 0.422609 0.375101 0.486841 0.105 Uiso 1 1 calc GR . . . .
H23B H 0.349688 0.389850 0.435286 0.105 Uiso 1 1 calc GR . . . .
H23C H 0.404214 0.444476 0.466537 0.105 Uiso 1 1 calc GR . . . .
C10 C 0.4805(3) 0.5537(2) 0.3551(2) 0.0533(13) Uani 1 1 d . . . . .
H10A H 0.449775 0.588434 0.336037 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.528839 0.568975 0.380935 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.441439 0.530517 0.379988 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.8039(2) 0.35125(17) 0.26292(16) 0.0246(7) Uani 1 1 d . . . . .
C3 C 0.8017(2) 0.41236(17) 0.24310(17) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.7285(2) 0.31491(17) 0.28318(17) 0.0253(7) Uani 1 1 d . . . . .
N2 N 0.5784(2) 0.47028(16) 0.31890(16) 0.0317(7) Uani 1 1 d . . . . .
N1 N 0.5478(2) 0.43592(16) 0.19139(15) 0.0318(7) Uani 1 1 d . . . . .
C40 C 1.1339(2) 0.33133(18) 0.28408(17) 0.0289(8) Uani 1 1 d . . . . .
C42 C 1.0886(2) 0.28837(19) 0.17890(17) 0.0304(8) Uani 1 1 d . . . . .
C27 C 0.5553(2) 0.4006(2) 0.13379(18) 0.0337(9) Uani 1 1 d . . . . .
C56 C 0.9883(2) 0.33619(18) 0.10359(16) 0.0271(8) Uani 1 1 d . . . . .
C15 C 0.6101(3) 0.4627(2) 0.38315(18) 0.0334(9) Uani 1 1 d . . . . .
C11 C 0.5144(3) 0.5118(2) 0.3054(2) 0.0360(9) Uani 1 1 d . . . . .
C13 C 0.4886(3) 0.4818(2) 0.1929(2) 0.0413(10) Uani 1 1 d . . . . .
O9 O 0.7373(2) 0.10322(15) 0.39229(16) 0.0490(8) Uani 1 1 d . . . . .
O8 O 0.93228(19) 0.20973(15) 0.33097(16) 0.0466(8) Uani 1 1 d . . . . .
O7 O 0.7120(2) 0.15302(17) 0.20235(16) 0.0589(9) Uani 1 1 d . . . . .
C8 C 0.8593(3) 0.22163(19) 0.32621(18) 0.0330(9) Uani 1 1 d . . . . .
C41 C 1.1374(2) 0.28856(19) 0.23533(17) 0.0311(8) Uani 1 1 d . . . . .
H41 H 1.177346 0.256032 0.241177 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7245(3) 0.18255(19) 0.2468(2) 0.0358(9) Uani 1 1 d . . . . .
C9 C 0.7368(3) 0.1500(2) 0.36590(19) 0.0358(9) Uani 1 1 d . . . . .
C4 C 0.8883(2) 0.43814(19) 0.22388(17) 0.0292(8) Uani 1 1 d . . . . .
C5 C 0.7257(3) 0.2694(2) 0.39931(19) 0.0348(9) Uani 1 1 d . . . . .
C68 C 0.7239(4) 0.6907(3) 0.0901(3) 0.0691(17) Uani 1 1 d . . . . .
C69 C 0.6645(4) 0.6740(3) 0.1310(4) 0.081(2) Uani 1 1 d . . . . .
H69 H 0.606249 0.685465 0.123679 0.098 Uiso 1 1 calc R . . . .
C72 C 0.8361(5) 0.6406(3) 0.1526(4) 0.086(2) Uani 1 1 d . . . . .
H72 H 0.894433 0.629402 0.160157 0.104 Uiso 1 1 calc R . . . .
C70 C 0.6886(6) 0.6395(4) 0.1847(4) 0.103(3) Uani 1 1 d . . . . .
H70 H 0.646883 0.628812 0.212884 0.123 Uiso 1 1 calc R . . . .
C73 C 0.8122(4) 0.6743(3) 0.1011(3) 0.0715(17) Uani 1 1 d . . . . .
H73 H 0.853960 0.686490 0.073532 0.086 Uiso 1 1 calc R . . . .
C74 C 0.6971(5) 0.7264(4) 0.0328(4) 0.101(3) Uani 1 1 d . . . . .
H74A H 0.665582 0.699234 0.004093 0.152 Uiso 1 1 calc GR . . . .
H74B H 0.748270 0.742155 0.013890 0.152 Uiso 1 1 calc GR . . . .
H74C H 0.660160 0.760678 0.043440 0.152 Uiso 1 1 calc GR . . . .
C71 C 0.7725(6) 0.6223(4) 0.1947(4) 0.104(3) Uani 1 1 d . . . . .
H71 H 0.788895 0.598339 0.229290 0.125 Uiso 1 1 calc R . . . .
C25 C 0.7215(5) 0.6033(3) 0.3867(4) 0.106(3) Uani 1 1 d . . . . .
H25A H 0.659593 0.610189 0.388307 0.159 Uiso 1 1 calc GR . . . .
H25B H 0.745699 0.632621 0.358420 0.159 Uiso 1 1 calc GR . . . .
H25C H 0.748812 0.608945 0.427332 0.159 Uiso 1 1 calc GR . . . .
O6 O 0.5389(2) 0.2023(2) 0.3213(2) 0.0773(13) Uani 1 1 d . . . . .
C35 C 0.4644(5) 0.2421(3) 0.1817(4) 0.103(3) Uani 1 1 d . . . . .
H35A H 0.433500 0.226857 0.216369 0.155 Uiso 1 1 calc GR . . . .
H35B H 0.523722 0.227278 0.184688 0.155 Uiso 1 1 calc GR . . . .
H35C H 0.436128 0.227388 0.143749 0.155 Uiso 1 1 calc GR . . . .
O5 O 0.7165(2) 0.29406(18) 0.44559(15) 0.0551(9) Uani 1 1 d . . . . .


_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
Cr1 C6 1.867(4) . ?
Cr1 C1 2.084(4) . ?
Cr1 C8 1.927(4) . ?
Cr1 C7 1.887(4) . ?
Cr1 C9 1.869(4) . ?
Cr1 C5 1.895(4) . ?
Al2 O2 1.764(3) . ?
Al2 N3 1.866(3) . ?
Al2 N4 1.876(3) . ?
Al2 C4 1.990(4) . ?
Al1 O1 1.761(3) . ?
Al1 O3 1.727(3) . ?
Al1 N2 1.863(3) . ?
Al1 N1 1.859(3) . ?
O1 C1 1.322(4) . ?
O2 C2 1.370(4) . ?
N3 C42 1.345(5) . ?
N3 C56 1.456(5) . ?
O3 C3 1.335(4) . ?
N4 C44 1.448(5) . ?
N4 C40 1.341(5) . ?
O4 C4 1.246(5) . ?
C57 C62 1.516(6) . ?
C57 C58 1.393(6) . ?
C57 C56 1.403(6) . ?
C49 C44 1.399(6) . ?
C49 C48 1.391(6) . ?
C49 C50 1.509(6) . ?
C21 H21 0.9800 . ?
C21 C16 1.525(6) . ?
C21 C22 1.505(7) . ?
C21 C23 1.533(6) . ?
C61 C60 1.396(5) . ?
C61 C65 1.522(6) . ?
C61 C56 1.407(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(6) . ?
C17 C18 1.370(7) . ?
C16 C15 1.415(6) . ?
C6 O6 1.154(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C42 1.497(5) . ?
C44 C45 1.409(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(7) . ?
C47 C46 1.374(7) . ?
C60 H60 0.9300 . ?
C60 C59 1.386(6) . ?
C48 H48 0.9300 . ?
C62 H62 0.9800 . ?
C62 C64 1.522(7) . ?
C62 C63 1.521(7) . ?
C32 C36 1.508(6) . ?
C32 C31 1.402(6) . ?
C32 C27 1.398(6) . ?
C20 C24 1.522(7) . ?
C20 C19 1.404(7) . ?
C20 C15 1.402(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.379(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.403(6) . ?
C12 C13 1.398(7) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C53 1.524(6) . ?
C50 H50 0.9800 . ?
C50 C51 1.527(6) . ?
C50 C52 1.541(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.525(6) . ?
C53 H53 0.9800 . ?
C53 C45 1.520(6) . ?
C53 C54 1.523(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(8) . ?
C36 H36 0.9800 . ?
C36 C37 1.537(6) . ?
C36 C38 1.537(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.511(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.509(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.371(7) . ?
C28 C29 1.405(7) . ?
C28 C33 1.516(7) . ?
C28 C27 1.421(6) . ?
C65 H65 0.9800 . ?
C65 C67 1.532(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C45 C46 1.394(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C59 H59 0.9300 . ?
C46 H46 0.9300 . ?
C24 H24 0.9800 . ?
C24 C26 1.527(7) . ?
C24 C25 1.533(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.369(7) . ?
C29 H29 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.505(8) . ?
C33 C35 1.522(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.507(6) . ?
C2 C3 1.374(5) . ?
C2 C1 1.474(5) . ?
C3 C4 1.510(5) . ?
N2 C15 1.454(5) . ?
N2 C11 1.342(5) . ?
N1 C27 1.463(5) . ?
N1 C13 1.336(5) . ?
C40 C41 1.396(6) . ?
C42 C41 1.396(5) . ?
O9 C9 1.151(5) . ?
O8 C8 1.144(5) . ?
O7 C7 1.156(5) . ?
C41 H41 0.9300 . ?
C5 O5 1.143(5) . ?
C68 C69 1.344(9) . ?
C68 C73 1.404(8) . ?
C68 C74 1.492(10) . ?
C69 H69 0.9300 . ?
C69 C70 1.405(11) . ?
C72 H72 0.9300 . ?
C72 C73 1.358(9) . ?
C72 C71 1.416(11) . ?
C70 H70 0.9300 . ?
C70 C71 1.342(11) . ?
C73 H73 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C71 H71 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C6 Cr1 C1 94.24(18) . . ?
C6 Cr1 C8 170.9(2) . . ?
C6 Cr1 C7 84.11(19) . . ?
C6 Cr1 C9 85.58(19) . . ?
C6 Cr1 C5 88.4(2) . . ?
C8 Cr1 C1 94.27(16) . . ?
C7 Cr1 C1 95.21(16) . . ?
C7 Cr1 C8 92.07(18) . . ?
C7 Cr1 C5 172.47(18) . . ?
C9 Cr1 C1 174.67(17) . . ?
C9 Cr1 C8 86.23(17) . . ?
C9 Cr1 C7 90.07(18) . . ?
C9 Cr1 C5 89.84(18) . . ?
C5 Cr1 C1 84.83(16) . . ?
C5 Cr1 C8 95.44(17) . . ?
O2 Al2 N3 112.72(14) . . ?
O2 Al2 N4 114.64(14) . . ?
O2 Al2 C4 90.19(14) . . ?
N3 Al2 N4 98.93(13) . . ?
N3 Al2 C4 122.37(15) . . ?
N4 Al2 C4 118.94(15) . . ?
O1 Al1 N2 114.15(15) . . ?
O1 Al1 N1 117.19(15) . . ?
O3 Al1 O1 100.62(13) . . ?
O3 Al1 N2 113.78(15) . . ?
O3 Al1 N1 111.23(15) . . ?
N1 Al1 N2 100.49(15) . . ?
C1 O1 Al1 131.5(2) . . ?
C2 O2 Al2 113.5(2) . . ?
C42 N3 Al2 118.9(2) . . ?
C42 N3 C56 118.3(3) . . ?
C56 N3 Al2 122.7(2) . . ?
C3 O3 Al1 121.4(2) . . ?
C44 N4 Al2 120.3(2) . . ?
C40 N4 Al2 119.5(3) . . ?
C40 N4 C44 120.1(3) . . ?
C58 C57 C62 118.3(4) . . ?
C58 C57 C56 117.8(4) . . ?
C56 C57 C62 123.8(4) . . ?
C44 C49 C50 123.0(4) . . ?
C48 C49 C44 117.7(4) . . ?
C48 C49 C50 119.2(4) . . ?
C16 C21 H21 107.6 . . ?
C16 C21 C23 112.3(4) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C16 111.1(4) . . ?
C22 C21 C23 110.4(4) . . ?
C23 C21 H21 107.6 . . ?
C60 C61 C65 119.1(4) . . ?
C60 C61 C56 117.6(4) . . ?
C56 C61 C65 123.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C18 C17 C16 122.5(5) . . ?
C17 C16 C21 120.0(4) . . ?
C17 C16 C15 118.0(4) . . ?
C15 C16 C21 121.9(4) . . ?
O6 C6 Cr1 170.7(5) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C49 C44 N4 120.0(3) . . ?
C49 C44 C45 121.7(4) . . ?
C45 C44 N4 118.3(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(4) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 C61 122.0(4) . . ?
C59 C60 H60 119.0 . . ?
C49 C48 H48 119.1 . . ?
C47 C48 C49 121.8(4) . . ?
C47 C48 H48 119.1 . . ?
C57 C62 H62 107.9 . . ?
C57 C62 C64 112.3(4) . . ?
C57 C62 C63 110.0(4) . . ?
C64 C62 H62 107.9 . . ?
C63 C62 H62 107.9 . . ?
C63 C62 C64 110.7(4) . . ?
C31 C32 C36 118.6(4) . . ?
C27 C32 C36 123.9(4) . . ?
C27 C32 C31 117.5(4) . . ?
C19 C20 C24 119.9(4) . . ?
C15 C20 C24 122.3(4) . . ?
C15 C20 C19 117.7(5) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.3(4) . . ?
C59 C58 H58 118.9 . . ?
C11 C12 H12 115.9 . . ?
C13 C12 H12 115.9 . . ?
C13 C12 C11 128.3(4) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
C49 C50 H50 108.0 . . ?
C49 C50 C51 110.0(4) . . ?
C49 C50 C52 113.1(4) . . ?
C51 C50 H50 108.0 . . ?
C51 C50 C52 109.5(4) . . ?
C52 C50 H50 108.0 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C55 C53 H53 107.2 . . ?
C45 C53 C55 110.3(4) . . ?
C45 C53 H53 107.2 . . ?
C45 C53 C54 113.4(4) . . ?
C54 C53 C55 111.2(4) . . ?
C54 C53 H53 107.2 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C32 C36 H36 108.4 . . ?
C32 C36 C37 112.2(4) . . ?
C32 C36 C38 110.6(4) . . ?
C37 C36 H36 108.4 . . ?
C37 C36 C38 108.7(4) . . ?
C38 C36 H36 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C32 C31 H31 119.0 . . ?
C30 C31 C32 122.0(4) . . ?
C30 C31 H31 119.0 . . ?
C29 C28 C33 120.8(4) . . ?
C29 C28 C27 116.4(4) . . ?
C27 C28 C33 122.8(4) . . ?
C61 C65 C66 110.5(3) . . ?
C61 C65 H65 108.8 . . ?
C61 C65 C67 110.3(4) . . ?
C66 C65 H65 108.8 . . ?
C66 C65 C67 109.6(4) . . ?
C67 C65 H65 108.8 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C44 C45 C53 123.2(4) . . ?
C46 C45 C44 117.4(4) . . ?
C46 C45 C53 119.4(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C60 C59 H59 120.7 . . ?
C58 C59 C60 118.7(4) . . ?
C58 C59 H59 120.7 . . ?
C47 C46 C45 121.9(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C20 C24 H24 108.2 . . ?
C20 C24 C26 112.5(5) . . ?
C20 C24 C25 109.7(5) . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.9(5) . . ?
C25 C24 H24 108.2 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.2 . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.5(5) . . ?
C30 C29 H29 118.8 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C28 C33 H33 107.2 . . ?
C28 C33 C35 113.0(5) . . ?
C34 C33 C28 111.9(5) . . ?
C34 C33 H33 107.2 . . ?
C34 C33 C35 110.0(5) . . ?
C35 C33 H33 107.2 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
O2 C2 C3 118.1(3) . . ?
O2 C2 C1 116.1(3) . . ?
C3 C2 C1 125.8(3) . . ?
O3 C3 C2 126.9(3) . . ?
O3 C3 C4 118.1(3) . . ?
C2 C3 C4 115.0(3) . . ?
O1 C1 Cr1 120.0(3) . . ?
O1 C1 C2 113.7(3) . . ?
C2 C1 Cr1 126.2(3) . . ?
C15 N2 Al1 119.3(3) . . ?
C11 N2 Al1 121.6(3) . . ?
C11 N2 C15 119.1(3) . . ?
C27 N1 Al1 119.8(2) . . ?
C13 N1 Al1 121.0(3) . . ?
C13 N1 C27 118.8(3) . . ?
N4 C40 C39 119.5(4) . . ?
N4 C40 C41 122.4(3) . . ?
C41 C40 C39 118.0(4) . . ?
N3 C42 C43 120.3(3) . . ?
N3 C42 C41 122.4(4) . . ?
C41 C42 C43 117.3(4) . . ?
C32 C27 C28 122.0(4) . . ?
C32 C27 N1 120.5(4) . . ?
C28 C27 N1 117.5(4) . . ?
C57 C56 N3 117.8(3) . . ?
C57 C56 C61 121.6(3) . . ?
C61 C56 N3 120.6(3) . . ?
C16 C15 N2 119.1(4) . . ?
C20 C15 C16 121.0(4) . . ?
C20 C15 N2 119.8(4) . . ?
C12 C11 C10 116.7(4) . . ?
N2 C11 C12 122.6(4) . . ?
N2 C11 C10 120.7(4) . . ?
C12 C13 C14 116.5(4) . . ?
N1 C13 C12 123.6(4) . . ?
N1 C13 C14 119.9(4) . . ?
O8 C8 Cr1 169.5(4) . . ?
C40 C41 C42 128.3(4) . . ?
C40 C41 H41 115.9 . . ?
C42 C41 H41 115.9 . . ?
O7 C7 Cr1 173.3(4) . . ?
O9 C9 Cr1 178.7(4) . . ?
O4 C4 Al2 136.8(3) . . ?
O4 C4 C3 120.2(3) . . ?
C3 C4 Al2 102.9(3) . . ?
O5 C5 Cr1 176.1(4) . . ?
C69 C68 C73 119.7(7) . . ?
C69 C68 C74 120.8(7) . . ?
C73 C68 C74 119.5(7) . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.4(7) . . ?
C70 C69 H69 119.3 . . ?
C73 C72 H72 119.9 . . ?
C73 C72 C71 120.2(7) . . ?
C71 C72 H72 119.9 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.1(8) . . ?
C71 C70 H70 120.5 . . ?
C68 C73 H73 120.3 . . ?
C72 C73 C68 119.3(7) . . ?
C72 C73 H73 120.3 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C71 H71 119.9 . . ?
C70 C71 C72 120.1(8) . . ?
C70 C71 H71 119.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Al2 O2 C2 C3 -4.3(4) . . . . ?
Al2 O2 C2 C1 175.9(2) . . . . ?
Al2 N3 C42 C43 165.1(3) . . . . ?
Al2 N3 C42 C41 -16.4(5) . . . . ?
Al2 N3 C56 C57 101.6(4) . . . . ?
Al2 N3 C56 C61 -77.5(4) . . . . ?
Al2 N4 C44 C49 97.4(4) . . . . ?
Al2 N4 C44 C45 -81.8(4) . . . . ?
Al2 N4 C40 C39 -172.6(3) . . . . ?
Al2 N4 C40 C41 9.9(5) . . . . ?
Al1 O1 C1 Cr1 170.67(17) . . . . ?
Al1 O1 C1 C2 -4.8(5) . . . . ?
Al1 O3 C3 C2 -1.6(5) . . . . ?
Al1 O3 C3 C4 177.7(2) . . . . ?
Al1 N2 C15 C16 -100.2(4) . . . . ?
Al1 N2 C15 C20 76.4(5) . . . . ?
Al1 N2 C11 C12 7.1(6) . . . . ?
Al1 N2 C11 C10 -173.7(3) . . . . ?
Al1 N1 C27 C32 -91.3(4) . . . . ?
Al1 N1 C27 C28 88.9(4) . . . . ?
Al1 N1 C13 C12 -8.9(6) . . . . ?
Al1 N1 C13 C14 171.5(4) . . . . ?
O1 Al1 O3 C3 0.1(3) . . . . ?
O1 Al1 N2 C15 39.8(3) . . . . ?
O1 Al1 N2 C11 -141.5(3) . . . . ?
O1 Al1 N1 C27 -47.9(3) . . . . ?
O1 Al1 N1 C13 140.3(3) . . . . ?
O2 Al2 N3 C42 -90.9(3) . . . . ?
O2 Al2 N3 C56 90.1(3) . . . . ?
O2 Al2 N4 C44 -84.3(3) . . . . ?
O2 Al2 N4 C40 92.6(3) . . . . ?
O2 C2 C3 O3 -179.5(3) . . . . ?
O2 C2 C3 C4 1.2(5) . . . . ?
O2 C2 C1 Cr1 7.5(5) . . . . ?
O2 C2 C1 O1 -177.4(3) . . . . ?
N3 Al2 O2 C2 -121.2(2) . . . . ?
N3 Al2 N4 C44 155.5(3) . . . . ?
N3 Al2 N4 C40 -27.6(3) . . . . ?
N3 C42 C41 C40 -10.6(7) . . . . ?
O3 Al1 O1 C1 3.4(3) . . . . ?
O3 Al1 N2 C15 -74.9(3) . . . . ?
O3 Al1 N2 C11 103.7(3) . . . . ?
O3 Al1 N1 C27 67.1(3) . . . . ?
O3 Al1 N1 C13 -104.8(3) . . . . ?
O3 C3 C4 Al2 -177.4(3) . . . . ?
O3 C3 C4 O4 4.9(5) . . . . ?
N4 Al2 O2 C2 126.6(2) . . . . ?
N4 Al2 N3 C42 30.6(3) . . . . ?
N4 Al2 N3 C56 -148.3(3) . . . . ?
N4 C44 C45 C53 0.3(6) . . . . ?
N4 C44 C45 C46 -178.4(4) . . . . ?
N4 C40 C41 C42 14.2(6) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C49 C44 C45 C53 -179.0(4) . . . . ?
C49 C44 C45 C46 2.3(6) . . . . ?
C21 C16 C15 C20 177.8(4) . . . . ?
C21 C16 C15 N2 -5.6(6) . . . . ?
C61 C60 C59 C58 -2.5(7) . . . . ?
C17 C16 C15 C20 -3.4(6) . . . . ?
C17 C16 C15 N2 173.2(4) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C43 C42 C41 C40 167.9(4) . . . . ?
C44 N4 C40 C39 4.2(5) . . . . ?
C44 N4 C40 C41 -173.2(3) . . . . ?
C44 C49 C48 C47 1.2(6) . . . . ?
C44 C49 C50 C51 -103.0(4) . . . . ?
C44 C49 C50 C52 134.2(4) . . . . ?
C44 C45 C46 C47 -0.8(7) . . . . ?
C60 C61 C65 C66 68.3(5) . . . . ?
C60 C61 C65 C67 -53.0(5) . . . . ?
C60 C61 C56 N3 -179.2(4) . . . . ?
C60 C61 C56 C57 1.8(6) . . . . ?
C48 C49 C44 N4 178.3(3) . . . . ?
C48 C49 C44 C45 -2.5(6) . . . . ?
C48 C49 C50 C51 74.9(5) . . . . ?
C48 C49 C50 C52 -47.9(5) . . . . ?
C48 C47 C46 C45 -0.4(7) . . . . ?
C62 C57 C58 C59 -174.6(4) . . . . ?
C62 C57 C56 N3 -6.0(6) . . . . ?
C62 C57 C56 C61 173.0(4) . . . . ?
C32 C31 C30 C29 -2.1(7) . . . . ?
C58 C57 C62 C64 -63.7(6) . . . . ?
C58 C57 C62 C63 60.1(5) . . . . ?
C58 C57 C56 N3 177.7(4) . . . . ?
C58 C57 C56 C61 -3.3(6) . . . . ?
C55 C53 C45 C44 -89.6(5) . . . . ?
C55 C53 C45 C46 89.0(5) . . . . ?
C50 C49 C44 N4 -3.8(6) . . . . ?
C50 C49 C44 C45 175.4(4) . . . . ?
C50 C49 C48 C47 -176.8(4) . . . . ?
C53 C45 C46 C47 -179.6(4) . . . . ?
C18 C17 C16 C21 -179.7(4) . . . . ?
C18 C17 C16 C15 1.4(7) . . . . ?
C36 C32 C31 C30 179.3(4) . . . . ?
C36 C32 C27 C28 -176.6(4) . . . . ?
C36 C32 C27 N1 3.6(6) . . . . ?
C39 C40 C41 C42 -163.2(4) . . . . ?
C31 C32 C36 C37 59.2(5) . . . . ?
C31 C32 C36 C38 -62.4(5) . . . . ?
C31 C32 C27 C28 2.5(6) . . . . ?
C31 C32 C27 N1 -177.2(3) . . . . ?
C31 C30 C29 C28 1.5(8) . . . . ?
C65 C61 C60 C59 -178.7(4) . . . . ?
C65 C61 C56 N3 0.6(6) . . . . ?
C65 C61 C56 C57 -178.4(4) . . . . ?
C46 C47 C48 C49 0.2(7) . . . . ?
C24 C20 C19 C18 176.6(5) . . . . ?
C24 C20 C15 C16 -173.8(4) . . . . ?
C24 C20 C15 N2 9.6(6) . . . . ?
C29 C28 C33 C34 -95.0(7) . . . . ?
C29 C28 C33 C35 29.8(7) . . . . ?
C29 C28 C27 C32 -3.1(6) . . . . ?
C29 C28 C27 N1 176.7(4) . . . . ?
C22 C21 C16 C17 -79.1(5) . . . . ?
C22 C21 C16 C15 99.6(5) . . . . ?
C19 C20 C24 C26 47.5(6) . . . . ?
C19 C20 C24 C25 -75.1(6) . . . . ?
C19 C20 C15 C16 2.7(6) . . . . ?
C19 C20 C15 N2 -173.8(4) . . . . ?
C54 C53 C45 C44 144.9(4) . . . . ?
C54 C53 C45 C46 -36.5(6) . . . . ?
C33 C28 C29 C30 -179.5(5) . . . . ?
C33 C28 C27 C32 177.5(4) . . . . ?
C33 C28 C27 N1 -2.8(6) . . . . ?
C23 C21 C16 C17 45.1(6) . . . . ?
C23 C21 C16 C15 -136.1(5) . . . . ?
C2 C3 C4 Al2 1.9(4) . . . . ?
C2 C3 C4 O4 -175.8(4) . . . . ?
C3 C2 C1 Cr1 -172.3(3) . . . . ?
C3 C2 C1 O1 2.8(5) . . . . ?
C1 C2 C3 O3 0.3(6) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
N2 Al1 O1 C1 -118.8(3) . . . . ?
N2 Al1 O3 C3 122.6(3) . . . . ?
N2 Al1 N1 C27 -172.1(3) . . . . ?
N2 Al1 N1 C13 16.0(4) . . . . ?
N1 Al1 O1 C1 124.1(3) . . . . ?
N1 Al1 O3 C3 -124.8(3) . . . . ?
N1 Al1 N2 C15 166.2(3) . . . . ?
N1 Al1 N2 C11 -15.2(4) . . . . ?
C40 N4 C44 C49 -79.5(4) . . . . ?
C40 N4 C44 C45 101.3(4) . . . . ?
C42 N3 C56 C57 -77.4(5) . . . . ?
C42 N3 C56 C61 103.6(4) . . . . ?
C27 C32 C36 C37 -121.7(5) . . . . ?
C27 C32 C36 C38 116.7(4) . . . . ?
C27 C32 C31 C30 0.1(7) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C27 C28 C33 C34 84.4(6) . . . . ?
C27 C28 C33 C35 -150.7(5) . . . . ?
C27 N1 C13 C12 179.1(4) . . . . ?
C27 N1 C13 C14 -0.4(6) . . . . ?
C56 N3 C42 C43 -15.9(6) . . . . ?
C56 N3 C42 C41 162.6(4) . . . . ?
C56 C57 C62 C64 120.1(5) . . . . ?
C56 C57 C62 C63 -116.2(5) . . . . ?
C56 C57 C58 C59 1.8(7) . . . . ?
C56 C61 C60 C59 1.1(6) . . . . ?
C56 C61 C65 C66 -111.5(4) . . . . ?
C56 C61 C65 C67 127.2(4) . . . . ?
C15 C20 C24 C26 -136.1(5) . . . . ?
C15 C20 C24 C25 101.3(6) . . . . ?
C15 C20 C19 C18 0.0(7) . . . . ?
C15 N2 C11 C12 -174.3(4) . . . . ?
C15 N2 C11 C10 4.9(6) . . . . ?
C11 C12 C13 C14 175.6(5) . . . . ?
C11 C12 C13 N1 -4.0(8) . . . . ?
C11 N2 C15 C16 81.1(5) . . . . ?
C11 N2 C15 C20 -102.2(5) . . . . ?
C13 C12 C11 C10 -174.2(5) . . . . ?
C13 C12 C11 N2 5.0(8) . . . . ?
C13 N1 C27 C32 80.7(5) . . . . ?
C13 N1 C27 C28 -99.1(5) . . . . ?
C4 Al2 O2 C2 4.4(3) . . . . ?
C4 Al2 N3 C42 163.4(3) . . . . ?
C4 Al2 N3 C56 -15.5(4) . . . . ?
C4 Al2 N4 C44 20.6(3) . . . . ?
C4 Al2 N4 C40 -162.5(3) . . . . ?
C68 C69 C70 C71 -0.9(12) . . . . ?
C69 C68 C73 C72 1.4(9) . . . . ?
C69 C70 C71 C72 2.1(13) . . . . ?
C73 C68 C69 C70 -0.9(10) . . . . ?
C73 C72 C71 C70 -1.5(12) . . . . ?
C74 C68 C69 C70 179.0(7) . . . . ?
C74 C68 C73 C72 -178.4(6) . . . . ?
C71 C72 C73 C68 -0.2(10) . . . . ?

_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
;
####################################################################### 
# 
# 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_3-Cr
_database_code_depnum_ccdc_archive 'CCDC 2095250'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H82 Al2 Cr N4 O8, 3.5(C6 H6)'
_chemical_formula_sum            'C87 H100 Al2 Cr N4 O8'
_chemical_formula_weight         1435.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H82 N4 O8 Al2 Cr'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   27.4194(8)
_cell_length_b                   12.1333(4)
_cell_length_c                   24.9290(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.408(3)
_cell_angle_gamma                90
_cell_volume                     8099.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4344
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      25.5370
_cell_measurement_theta_min      2.5710
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 1 -35 0.2302
-10 0 35 0.2501
8 -17 2 0.0521
-9 17 2 0.1848
37 2 1 0.0264
-37 -1 -1 0.0100
5 -17 -6 0.0763
-2 17 6 0.1961

_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.04
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
9.9955 0.9941 -34.9895 -0.9828 0.1283 0.1169
-9.9940 0.0056 34.9887 0.9712 -0.1396 -0.1731
7.9703 -16.9932 2.0096 0.2204 -0.0344 0.9957
-8.9698 16.9938 1.9890 -0.1100 0.0148 -1.0146
36.9779 2.0006 0.9803 -0.1392 -0.9774 0.1034
-36.9765 -1.0009 -0.9811 0.1276 0.9661 -0.1596
4.9725 -16.9946 -5.9853 0.0188 0.1323 1.0039
-1.9746 16.9947 5.9839 -0.0304 -0.2088 -0.9862

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28387
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  80.00   1.00   90.96    --   14.27  37.00 120.00   83
  2  ω     -1.00  81.00   1.00   90.96    --   14.27  57.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038426000
_diffrn_orient_matrix_UB_12      -0.0116218000
_diffrn_orient_matrix_UB_13      0.0266617000
_diffrn_orient_matrix_UB_21      -0.0255227000
_diffrn_orient_matrix_UB_22      -0.0112830000
_diffrn_orient_matrix_UB_23      -0.0112771000
_diffrn_orient_matrix_UB_31      0.0059238000
_diffrn_orient_matrix_UB_32      -0.0561973000
_diffrn_orient_matrix_UB_33      -0.0032456000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9491
_reflns_number_total             16211
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.349
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         16211
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.012
_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)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C122 \\sim C21 \\sim C121: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C75 \\sim C73 \\sim C78 \\sim C77 \\sim C76 \\sim C176 \\sim C175 \\sim C174
\\sim C178 \\sim C177 \\sim C74 \\sim C173: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C82 \\sim C81 \\sim C80 \\sim C79 \\sim C84 \\sim C83 \\sim C184 \\sim C183
\\sim C182 \\sim C181 \\sim C180 \\sim C179: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C71 \\sim C70 \\sim C69 \\sim C68 \\sim C67 \\sim C66 \\sim C167 \\sim C166
\\sim C171 \\sim C170 \\sim C169 \\sim C168: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C185 \\sim C186 \\sim C187 \\sim C188 \\sim C189 \\sim C190 \\sim C85 \\sim C86
\\sim C87 \\sim C88 \\sim C89 \\sim C90: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.01
3. Others
 Sof(H20A)=Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C121)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(1)
 Sof(C176)=Sof(H176)=Sof(C175)=Sof(H175)=Sof(C174)=Sof(H174)=Sof(C173)=
 Sof(H173)=Sof(C178)=Sof(H178)=Sof(C177)=Sof(H177)=1-FVAR(2)
 Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=Sof(C73)=Sof(H73)=Sof(C78)=Sof(H78)=
 Sof(C77)=Sof(H77)=Sof(C76)=Sof(H76)=FVAR(2)
 Sof(C167)=Sof(H167)=Sof(C166)=Sof(H166)=Sof(C171)=Sof(H171)=Sof(C170)=
 Sof(H170)=Sof(C169)=Sof(H169)=Sof(C168)=Sof(H168)=1-FVAR(3)
 Sof(C71)=Sof(H71)=Sof(C70)=Sof(H70)=Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=
 Sof(C67)=Sof(H67)=Sof(C66)=Sof(H66)=FVAR(3)
 Sof(C184)=Sof(H184)=Sof(C183)=Sof(H183)=Sof(C182)=Sof(H182)=Sof(C181)=
 Sof(H181)=Sof(C180)=Sof(H180)=Sof(C179)=Sof(H179)=1-FVAR(4)
 Sof(C82)=Sof(H82)=Sof(C81)=Sof(H81)=Sof(C80)=Sof(H80)=Sof(C79)=Sof(H79)=
 Sof(C84)=Sof(H84)=Sof(C83)=Sof(H83)=FVAR(4)
 Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=0.5*(1-FVAR(6))
 Sof(C185)=Sof(H185)=Sof(C186)=Sof(H186)=Sof(C187)=Sof(H187)=Sof(C188)=
 Sof(H188)=Sof(C189)=Sof(H189)=Sof(C190)=Sof(H190)=0.5*FVAR(6)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C64(H64), C49(H49), C32(H32), C61(H61), C35(H35), C52(H52),
 C20(H20), C20(H20A)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C28(H28), C59(H59), C45(H45), C29(H29), C40(H40), C16(H16),
 C47(H47), C17(H17), C58(H58), C11(H11), C57(H57), C30(H30), C46(H46), C71(H71),
  C70(H70), C69(H69), C68(H68), C67(H67), C66(H66), C185(H185), C186(H186),
 C187(H187), C188(H188), C189(H189), C190(H190), C75(H75), C74(H74), C73(H73),
 C78(H78), C77(H77), C76(H76), C82(H82), C81(H81), C80(H80), C79(H79), C84(H84),
  C83(H83), C176(H176), C175(H175), C174(H174), C173(H173), C178(H178),
 C177(H177), C167(H167), C166(H166), C171(H171), C170(H170), C169(H169),
 C168(H168), C184(H184), C183(H183), C182(H182), C181(H181), C180(H180),
 C179(H179), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
4.c Fitted hexagon refined as free rotating group:
 C71(C70,C69,C68,C67,C66), C185(C186,C187,C188,C189,C190), C75(C74,C73,C78,C77,
 C76), C82(C81,C80,C79,C84,C83), C176(C175,C174,C173,C178,C177), C167(C166,C171,
 C170,C169,C168), C184(C183,C182,C181,C180,C179), C85(C86,C87,C88,C89,C90)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C9(H9A,H9B,
 H9C), C38(H38A,H38B,H38C), C33(H33A,H33B,H33C), C25(H25A,H25B,H25C), C7BA(H7BA,
 H7BB,H7BC), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C65(H65A,H65B,H65C),
 C53(H53A,H53B,H53C), C62(H62A,H62B,H62C), C13(H13A,H13B,H13C), C63(H63A,H63B,
 H63C), C37(H37A,H37B,H37C), C54(H54A,H54B,H54C), C36(H36A,H36B,H36C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C122(H12A,H12B,H12C), C121(H12D,H12E,H12F)
;
_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
Cr1 Cr 0.26044(2) 0.09602(4) 0.40472(2) 0.02459(13) Uani 1 1 d . . . . .
Al1 Al 0.33663(3) 0.30189(7) 0.55849(3) 0.0198(2) Uani 1 1 d . . . . .
Al2 Al 0.16757(3) 0.37538(7) 0.50257(3) 0.0202(2) Uani 1 1 d . . . . .
O3 O 0.28454(6) 0.38056(14) 0.56156(7) 0.0228(4) Uani 1 1 d . . . . .
O1 O 0.31699(6) 0.22070(14) 0.49952(7) 0.0218(4) Uani 1 1 d . . . . .
O2 O 0.18316(6) 0.26426(14) 0.46295(7) 0.0224(4) Uani 1 1 d . . . . .
O4 O 0.36260(8) 0.14303(19) 0.38283(9) 0.0453(6) Uani 1 1 d . . . . .
C1 C 0.27106(9) 0.2051(2) 0.46926(11) 0.0199(6) Uani 1 1 d . . . . .
N3 N 0.13569(7) 0.48989(17) 0.45854(9) 0.0190(5) Uani 1 1 d . . . . .
C5 C 0.29538(11) -0.0089(2) 0.45364(12) 0.0289(7) Uani 1 1 d . . . . .
N4 N 0.12123(7) 0.36199(18) 0.54788(9) 0.0199(5) Uani 1 1 d . . . . .
C3 C 0.24042(9) 0.3526(2) 0.52756(10) 0.0208(6) Uani 1 1 d . . . . .
O6 O 0.15794(8) 0.02601(18) 0.42100(10) 0.0481(6) Uani 1 1 d . . . . .
N1 N 0.39425(7) 0.37838(18) 0.55230(9) 0.0219(5) Uani 1 1 d . . . . .
C55 C 0.12556(9) 0.2686(2) 0.58536(12) 0.0245(7) Uani 1 1 d . . . . .
C24 C 0.32812(11) 0.4149(3) 0.39593(12) 0.0391(8) Uani 1 1 d . . . . .
H24A H 0.303956 0.412236 0.418635 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.322443 0.354735 0.370307 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.324995 0.483355 0.376219 0.059 Uiso 1 1 calc GR . . . .
O7 O 0.21722(8) 0.28108(19) 0.32722(9) 0.0471(6) Uani 1 1 d . . . . .
C23 C 0.38050(10) 0.4057(2) 0.43188(12) 0.0294(7) Uani 1 1 d . . . . .
H23 H 0.382451 0.337038 0.452955 0.035 Uiso 1 1 calc R . . . .
C18 C 0.39128(9) 0.6079(2) 0.45206(12) 0.0285(7) Uani 1 1 d . . . . .
H18 H 0.388544 0.618191 0.414559 0.034 Uiso 1 1 calc R . . . .
C27 C 0.30184(10) 0.0948(2) 0.65055(11) 0.0250(7) Uani 1 1 d . . . . .
O5 O 0.32038(8) -0.07082(18) 0.48183(9) 0.0438(6) Uani 1 1 d . . . . .
N2 N 0.36347(8) 0.21191(18) 0.61785(9) 0.0226(5) Uani 1 1 d . . . . .
C28 C 0.27828(10) 0.0667(2) 0.69335(12) 0.0301(7) Uani 1 1 d . . . . .
H28 H 0.253698 0.012561 0.687370 0.036 Uiso 1 1 calc R . . . .
C59 C 0.11067(11) 0.0783(3) 0.60038(14) 0.0394(8) Uani 1 1 d . . . . .
H59 H 0.097253 0.010263 0.587821 0.047 Uiso 1 1 calc R . . . .
C14 C 0.39424(9) 0.4883(2) 0.52908(11) 0.0217(6) Uani 1 1 d . . . . .
O8 O 0.24229(9) -0.0720(2) 0.31326(10) 0.0627(7) Uani 1 1 d . . . . .
C2 C 0.23437(9) 0.2720(2) 0.48787(11) 0.0202(6) Uani 1 1 d . . . . .
C15 C 0.39889(10) 0.5796(2) 0.56405(12) 0.0268(7) Uani 1 1 d . . . . .
C39 C 0.09921(9) 0.5526(2) 0.47072(11) 0.0220(6) Uani 1 1 d . . . . .
C45 C 0.20073(11) 0.5991(3) 0.35285(14) 0.0374(8) Uani 1 1 d . . . . .
H45 H 0.226045 0.648191 0.349817 0.045 Uiso 1 1 calc R . . . .
C26 C 0.33789(10) 0.1786(2) 0.66087(11) 0.0238(6) Uani 1 1 d . . . . .
C19 C 0.38943(9) 0.5015(2) 0.47215(12) 0.0248(7) Uani 1 1 d . . . . .
C7 C 0.23231(10) 0.2121(3) 0.35735(12) 0.0290(7) Uani 1 1 d . . . . .
C41 C 0.08643(9) 0.4386(2) 0.54986(11) 0.0241(7) Uani 1 1 d . . . . .
C44 C 0.18764(10) 0.5853(2) 0.40347(12) 0.0254(7) Uani 1 1 d . . . . .
C4 C 0.32358(11) 0.1287(2) 0.39092(12) 0.0297(7) Uani 1 1 d . . . . .
C10 C 0.43721(10) 0.3215(2) 0.56308(11) 0.0264(7) Uani 1 1 d . . . . .
C29 C 0.29050(11) 0.1168(3) 0.74380(12) 0.0339(8) Uani 1 1 d . . . . .
H29 H 0.274837 0.095595 0.771746 0.041 Uiso 1 1 calc R . . . .
C34 C 0.23299(11) 0.0346(3) 0.57220(13) 0.0412(8) Uani 1 1 d . . . . .
H34A H 0.215138 -0.004690 0.595350 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.226687 0.001109 0.536495 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.222004 0.109937 0.568909 0.062 Uiso 1 1 calc GR . . . .
C64 C 0.07892(11) 0.1526(3) 0.50434(13) 0.0370(8) Uani 1 1 d . . . . .
H64 H 0.099430 0.188735 0.481771 0.044 Uiso 1 1 calc R . . . .
C40 C 0.07761(9) 0.5293(2) 0.51495(11) 0.0245(7) Uani 1 1 d . . . . .
H40 H 0.054488 0.580290 0.522076 0.029 Uiso 1 1 calc R . . . .
C16 C 0.40027(10) 0.6839(2) 0.54128(13) 0.0328(7) Uani 1 1 d . . . . .
H16 H 0.403463 0.745358 0.564043 0.039 Uiso 1 1 calc R . . . .
C43 C 0.14977(9) 0.5098(2) 0.40641(11) 0.0225(6) Uani 1 1 d . . . . .
C60 C 0.10549(10) 0.1673(2) 0.56407(12) 0.0295(7) Uani 1 1 d . . . . .
C31 C 0.35057(10) 0.2321(2) 0.71209(12) 0.0283(7) Uani 1 1 d . . . . .
C6 C 0.19660(11) 0.0567(2) 0.41755(12) 0.0315(7) Uani 1 1 d . . . . .
C47 C 0.13898(12) 0.4688(3) 0.31114(13) 0.0387(8) Uani 1 1 d . . . . .
H47 H 0.122680 0.431493 0.279808 0.046 Uiso 1 1 calc R . . . .
C17 C 0.39701(10) 0.6982(2) 0.48595(13) 0.0337(8) Uani 1 1 d . . . . .
H17 H 0.398682 0.768521 0.471597 0.040 Uiso 1 1 calc R . . . .
C49 C 0.21253(10) 0.6540(2) 0.45265(13) 0.0331(7) Uani 1 1 d . . . . .
H49 H 0.195641 0.637973 0.482653 0.040 Uiso 1 1 calc R . . . .
C32 C 0.28891(10) 0.0307(2) 0.59743(12) 0.0311(7) Uani 1 1 d . . . . .
H32 H 0.306680 0.064136 0.571356 0.037 Uiso 1 1 calc R . . . .
C58 C 0.13533(12) 0.0893(3) 0.65454(14) 0.0415(8) Uani 1 1 d . . . . .
H58 H 0.138910 0.028582 0.677813 0.050 Uiso 1 1 calc R . . . .
C48 C 0.12472(10) 0.4504(2) 0.36035(12) 0.0273(7) Uani 1 1 d . . . . .
C50 C 0.26761(11) 0.6245(3) 0.47246(14) 0.0496(9) Uani 1 1 d . . . . .
H50A H 0.270693 0.547300 0.480830 0.074 Uiso 1 1 calc GR . . . .
H50B H 0.281460 0.666404 0.504829 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.285304 0.641444 0.444175 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.24913(11) -0.0067(3) 0.34773(14) 0.0389(8) Uani 1 1 d . . . . .
C61 C 0.17099(10) 0.3901(2) 0.66502(12) 0.0317(7) Uani 1 1 d . . . . .
H61 H 0.160186 0.447918 0.637614 0.038 Uiso 1 1 calc R . . . .
C9 C 0.48296(10) 0.3652(3) 0.54675(14) 0.0413(8) Uani 1 1 d . . . . .
H9A H 0.485246 0.334890 0.511790 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.512003 0.344582 0.573847 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.480989 0.444037 0.544124 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.08015(10) 0.6507(2) 0.43564(12) 0.0305(7) Uani 1 1 d . . . . .
H38A H 0.107209 0.700754 0.435285 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.054895 0.687369 0.450385 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.066178 0.626755 0.398854 0.046 Uiso 1 1 calc GR . . . .
C33 C 0.30623(12) -0.0886(2) 0.60689(14) 0.0450(9) Uani 1 1 d . . . . .
H33A H 0.341810 -0.090359 0.619893 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.297334 -0.128710 0.573001 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.290429 -0.121758 0.633723 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.44163(10) 0.2201(2) 0.59019(12) 0.0312(7) Uani 1 1 d . . . . .
H11 H 0.469702 0.178753 0.587967 0.037 Uiso 1 1 calc R . . . .
C57 C 0.15459(11) 0.1894(3) 0.67423(13) 0.0374(8) Uani 1 1 d . . . . .
H57 H 0.170993 0.195587 0.710850 0.045 Uiso 1 1 calc R . . . .
C25 C 0.41967(12) 0.4012(3) 0.39684(13) 0.0455(9) Uani 1 1 d . . . . .
H25A H 0.414881 0.335793 0.374671 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.452397 0.400137 0.420276 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.416395 0.464915 0.373493 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.32625(11) 0.1992(3) 0.75287(12) 0.0336(7) Uani 1 1 d . . . . .
H30 H 0.334173 0.233229 0.787060 0.040 Uiso 1 1 calc R . . . .
C12 C 0.40977(10) 0.1727(2) 0.61999(12) 0.0294(7) Uani 1 1 d . . . . .
C7BA C 0.02755(11) 0.2086(3) 0.49144(14) 0.0545(10) Uani 1 1 d . . . . .
H7BA H 0.007133 0.178424 0.514670 0.082 Uiso 1 1 calc GR . . . .
H7BB H 0.011823 0.195889 0.453674 0.082 Uiso 1 1 calc GR . . . .
H7BC H 0.031541 0.286363 0.497918 0.082 Uiso 1 1 calc GR . . . .
C42 C 0.05355(10) 0.4296(3) 0.59103(12) 0.0360(8) Uani 1 1 d . . . . .
H42A H 0.047741 0.353329 0.597703 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.022248 0.465552 0.576805 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.069741 0.464296 0.624790 0.054 Uiso 1 1 calc GR . . . .
C56 C 0.15004(10) 0.2817(2) 0.64039(12) 0.0275(7) Uani 1 1 d . . . . .
C35 C 0.38838(11) 0.3240(3) 0.72405(12) 0.0374(8) Uani 1 1 d . . . . .
H35 H 0.400329 0.338408 0.690383 0.045 Uiso 1 1 calc R . . . .
C46 C 0.17692(12) 0.5415(3) 0.30758(13) 0.0412(8) Uani 1 1 d . . . . .
H46 H 0.186331 0.551414 0.274215 0.049 Uiso 1 1 calc R . . . .
C51 C 0.20705(12) 0.7769(3) 0.44047(15) 0.0513(10) Uani 1 1 d . . . . .
H51A H 0.225604 0.796013 0.413250 0.077 Uiso 1 1 calc GR . . . .
H51B H 0.219653 0.817773 0.473500 0.077 Uiso 1 1 calc GR . . . .
H51C H 0.172430 0.794289 0.426974 0.077 Uiso 1 1 calc GR . . . .
C65 C 0.07290(13) 0.0325(3) 0.48622(15) 0.0545(10) Uani 1 1 d . . . . .
H65A H 0.104744 -0.003676 0.495195 0.082 Uiso 1 1 calc GR . . . .
H65B H 0.060075 0.029162 0.447267 0.082 Uiso 1 1 calc GR . . . .
H65C H 0.050083 -0.003530 0.504791 0.082 Uiso 1 1 calc GR . . . .
C53 C 0.09328(12) 0.2548(3) 0.34351(15) 0.0510(10) Uani 1 1 d . . . . .
H53A H 0.094639 0.257414 0.305364 0.077 Uiso 1 1 calc GR . . . .
H53B H 0.067095 0.205776 0.348326 0.077 Uiso 1 1 calc GR . . . .
H53C H 0.124642 0.228830 0.364630 0.077 Uiso 1 1 calc GR . . . .
C52 C 0.08293(11) 0.3700(3) 0.36287(12) 0.0368(8) Uani 1 1 d . . . . .
H52 H 0.080486 0.364027 0.401414 0.044 Uiso 1 1 calc R . . . .
C62 C 0.22813(11) 0.3880(3) 0.67870(14) 0.0451(9) Uani 1 1 d . . . . .
H62A H 0.239605 0.330804 0.704966 0.068 Uiso 1 1 calc GR . . . .
H62B H 0.240557 0.457876 0.693860 0.068 Uiso 1 1 calc GR . . . .
H62C H 0.240071 0.374177 0.645842 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.42917(12) 0.0768(3) 0.65662(14) 0.0479(9) Uani 1 1 d . . . . .
H13A H 0.434245 0.099218 0.694341 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.460287 0.052259 0.649021 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.405374 0.017656 0.649876 0.072 Uiso 1 1 calc GR . . . .
C63 C 0.15172(12) 0.4199(3) 0.71655(13) 0.0464(9) Uani 1 1 d . . . . .
H63A H 0.115873 0.418953 0.708062 0.070 Uiso 1 1 calc GR . . . .
H63B H 0.163290 0.492121 0.728856 0.070 Uiso 1 1 calc GR . . . .
H63C H 0.163934 0.367169 0.744992 0.070 Uiso 1 1 calc GR . . . .
C37 C 0.36435(13) 0.4301(3) 0.73932(15) 0.0566(10) Uani 1 1 d . . . . .
H37A H 0.337471 0.451290 0.709659 0.085 Uiso 1 1 calc GR . . . .
H37B H 0.388887 0.487789 0.746070 0.085 Uiso 1 1 calc GR . . . .
H37C H 0.351620 0.417874 0.771817 0.085 Uiso 1 1 calc GR . . . .
C54 C 0.03243(11) 0.4114(3) 0.33031(15) 0.0517(10) Uani 1 1 d . . . . .
H54A H 0.025351 0.482184 0.344075 0.078 Uiso 1 1 calc GR . . . .
H54B H 0.006737 0.360198 0.334231 0.078 Uiso 1 1 calc GR . . . .
H54C H 0.033559 0.417797 0.292212 0.078 Uiso 1 1 calc GR . . . .
C71 C 0.0095(2) 0.8926(4) 0.33589(17) 0.0714(18) Uani 0.800(8) 1 d . U P A 1
H71 H -0.005436 0.948288 0.352323 0.086 Uiso 0.800(8) 1 calc R . P A 1
C70 C -0.01738(9) 0.7984(6) 0.31638(19) 0.0546(15) Uani 0.800(8) 1 d G U P A 1
H70 H -0.050350 0.791117 0.319772 0.066 Uiso 0.800(8) 1 calc R . P A 1
C69 C 0.0050(2) 0.7152(3) 0.29181(18) 0.0575(15) Uani 0.800(8) 1 d G U P A 1
H69 H -0.013028 0.652211 0.278766 0.069 Uiso 0.800(8) 1 calc R . P A 1
C68 C 0.0542(2) 0.7262(4) 0.28675(17) 0.0636(16) Uani 0.800(8) 1 d G U P A 1
H68 H 0.069210 0.670476 0.270310 0.076 Uiso 0.800(8) 1 calc R . P A 1
C67 C 0.08116(10) 0.8203(6) 0.3063(2) 0.0747(17) Uani 0.800(8) 1 d G U P A 1
H67 H 0.114125 0.827646 0.302862 0.090 Uiso 0.800(8) 1 calc R . P A 1
C66 C 0.0588(2) 0.9035(4) 0.3308(2) 0.0855(19) Uani 0.800(8) 1 d G U P A 1
H66 H 0.076803 0.966553 0.343868 0.103 Uiso 0.800(8) 1 calc R . P A 1
C185 C 0.5401(6) 0.0227(15) 0.4946(10) 0.046(3) Uiso 0.193(5) 1 d . U P B -2
H185 H 0.570575 0.037943 0.485449 0.055 Uiso 0.193(5) 1 calc R . P B -2
C186 C 0.4979(9) 0.0832(12) 0.4709(7) 0.053(3) Uiso 0.193(5) 1 d G U P B -2
H186 H 0.500152 0.138865 0.445887 0.063 Uiso 0.193(5) 1 calc R . P B -2
C187 C 0.4524(6) 0.0604(17) 0.4845(7) 0.053(3) Uiso 0.193(5) 1 d G U P B -2
H187 H 0.424183 0.100818 0.468656 0.063 Uiso 0.193(5) 1 calc R . P B -2
C188 C 0.4491(6) -0.0229(17) 0.5219(8) 0.049(3) Uiso 0.193(5) 1 d G U P B -2
H188 H 0.418637 -0.038152 0.530988 0.059 Uiso 0.193(5) 1 calc R . P B -2
C189 C 0.4913(10) -0.0834(12) 0.5456(6) 0.051(3) Uiso 0.193(5) 1 d G U P B -2
H189 H 0.489060 -0.139075 0.570551 0.061 Uiso 0.193(5) 1 calc R . P B -2
C190 C 0.5368(6) -0.0606(14) 0.5319(9) 0.050(3) Uiso 0.193(5) 1 d G U P B -2
H190 H 0.565029 -0.101029 0.547782 0.060 Uiso 0.193(5) 1 calc R . P B -2
C75 C 0.1822(4) 0.7282(5) 0.69964(13) 0.087(2) Uani 0.749(11) 1 d . U P C 1
H75 H 0.190619 0.724821 0.737784 0.104 Uiso 0.749(11) 1 calc R . P C 1
C74 C 0.2178(2) 0.7046(5) 0.6691(4) 0.090(2) Uani 0.749(11) 1 d G U P C 1
H74 H 0.250042 0.685430 0.686875 0.108 Uiso 0.749(11) 1 calc R . P C 1
C73 C 0.2051(2) 0.7096(6) 0.6121(4) 0.089(2) Uani 0.749(11) 1 d G U P C 1
H73 H 0.228928 0.693816 0.591719 0.106 Uiso 0.749(11) 1 calc R . P C 1
C78 C 0.1569(3) 0.7382(6) 0.58562(13) 0.079(2) Uani 0.749(11) 1 d G U P C 1
H78 H 0.148392 0.741593 0.547473 0.095 Uiso 0.749(11) 1 calc R . P C 1
C77 C 0.12125(15) 0.7618(5) 0.6161(4) 0.0857(19) Uani 0.749(11) 1 d G U P C 1
H77 H 0.088969 0.780984 0.598381 0.103 Uiso 0.749(11) 1 calc R . P C 1
C76 C 0.1339(3) 0.7568(6) 0.6731(4) 0.095(2) Uani 0.749(11) 1 d G U P C 1
H76 H 0.110082 0.772599 0.693536 0.114 Uiso 0.749(11) 1 calc R . P C 1
C36 C 0.43374(13) 0.2949(3) 0.76932(15) 0.0709(13) Uani 1 1 d . . . . .
H36A H 0.423282 0.283812 0.803284 0.106 Uiso 1 1 calc GR . . . .
H36B H 0.457540 0.353963 0.773505 0.106 Uiso 1 1 calc GR . . . .
H36C H 0.448840 0.228555 0.759550 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.40186(11) 0.5681(2) 0.62545(12) 0.0329(7) Uani 1 1 d . . . . .
H20 H 0.384616 0.499673 0.630978 0.040 Uiso 0.694(13) 1 calc R . P D 1
H20A H 0.402321 0.489658 0.634872 0.040 Uiso 0.306(13) 1 calc R . P D 2
C21 C 0.3766(4) 0.6602(6) 0.6494(3) 0.056(2) Uani 0.694(13) 1 d . U P D 1
H21A H 0.393646 0.728268 0.646413 0.084 Uiso 0.694(13) 1 calc GR . P D 1
H21B H 0.377368 0.645028 0.687370 0.084 Uiso 0.694(13) 1 calc GR . P D 1
H21C H 0.342493 0.666166 0.629679 0.084 Uiso 0.694(13) 1 calc GR . P D 1
C22 C 0.4567(2) 0.5566(9) 0.6573(2) 0.058(2) Uani 0.694(13) 1 d . U P D 1
H22A H 0.471361 0.492485 0.644609 0.087 Uiso 0.694(13) 1 calc GR . P D 1
H22B H 0.457523 0.549229 0.695844 0.087 Uiso 0.694(13) 1 calc GR . P D 1
H22C H 0.475194 0.620871 0.651252 0.087 Uiso 0.694(13) 1 calc GR . P D 1
C82 C 0.3541(2) 0.6625(5) 0.2797(3) 0.074(2) Uani 0.589(8) 1 d . U P E 1
H82 H 0.332196 0.610321 0.260648 0.089 Uiso 0.589(8) 1 calc R . P E 1
C81 C 0.4050(3) 0.6541(5) 0.2816(3) 0.086(2) Uani 0.589(8) 1 d G U P E 1
H81 H 0.417138 0.596341 0.263724 0.103 Uiso 0.589(8) 1 calc R . P E 1
C80 C 0.43769(16) 0.7321(6) 0.3101(3) 0.080(3) Uani 0.589(8) 1 d G U P E 1
H80 H 0.471743 0.726498 0.311372 0.095 Uiso 0.589(8) 1 calc R . P E 1
C79 C 0.41952(19) 0.8185(5) 0.3368(3) 0.087(3) Uani 0.589(8) 1 d G U P E 1
H79 H 0.441406 0.870636 0.355946 0.104 Uiso 0.589(8) 1 calc R . P E 1
C84 C 0.3686(2) 0.8268(4) 0.3350(3) 0.064(2) Uani 0.589(8) 1 d G U P E 1
H84 H 0.356464 0.884618 0.352871 0.077 Uiso 0.589(8) 1 calc R . P E 1
C83 C 0.33591(15) 0.7489(6) 0.3065(3) 0.070(2) Uani 0.589(8) 1 d G U P E 1
H83 H 0.301859 0.754461 0.305222 0.084 Uiso 0.589(8) 1 calc R . P E 1
C122 C 0.4489(6) 0.6229(17) 0.6590(6) 0.063(4) Uiso 0.306(13) 1 d . U P D 2
H12A H 0.477553 0.598103 0.646027 0.094 Uiso 0.306(13) 1 calc GR . P D 2
H12B H 0.452715 0.603606 0.697038 0.094 Uiso 0.306(13) 1 calc GR . P D 2
H12C H 0.445996 0.701519 0.655059 0.094 Uiso 0.306(13) 1 calc GR . P D 2
C121 C 0.3531(6) 0.6236(14) 0.6393(6) 0.055(4) Uiso 0.306(13) 1 d . U P D 2
H12D H 0.350080 0.697867 0.625778 0.082 Uiso 0.306(13) 1 calc GR . P D 2
H12E H 0.355934 0.623980 0.678365 0.082 Uiso 0.306(13) 1 calc GR . P D 2
H12F H 0.324159 0.582130 0.622125 0.082 Uiso 0.306(13) 1 calc GR . P D 2
C176 C 0.1187(6) 0.7687(17) 0.6482(14) 0.097(4) Uiso 0.251(11) 1 d . U P C 2
H176 H 0.087445 0.792186 0.652474 0.117 Uiso 0.251(11) 1 calc R . P C 2
C175 C 0.1552(12) 0.7402(18) 0.6939(7) 0.087(4) Uiso 0.251(11) 1 d G U P C 2
H175 H 0.148396 0.744660 0.728838 0.105 Uiso 0.251(11) 1 calc R . P C 2
C174 C 0.2018(9) 0.7051(18) 0.6875(8) 0.088(4) Uiso 0.251(11) 1 d G U P C 2
H174 H 0.226263 0.686024 0.718089 0.105 Uiso 0.251(11) 1 calc R . P C 2
C173 C 0.2120(6) 0.6984(19) 0.6353(13) 0.092(4) Uiso 0.251(11) 1 d G U P C 2
H173 H 0.243180 0.674914 0.630975 0.111 Uiso 0.251(11) 1 calc R . P C 2
C178 C 0.1754(12) 0.7269(19) 0.5895(6) 0.079(4) Uiso 0.251(11) 1 d G U P C 2
H178 H 0.182230 0.722440 0.554610 0.095 Uiso 0.251(11) 1 calc R . P C 2
C177 C 0.1288(9) 0.7620(17) 0.5960(9) 0.080(4) Uiso 0.251(11) 1 d G U P C 2
H177 H 0.104363 0.781076 0.565358 0.096 Uiso 0.251(11) 1 calc R . P C 2
C167 C 0.0772(7) 0.876(2) 0.3141(10) 0.076(4) Uiso 0.200(8) 1 d . U P A 2
H167 H 0.105717 0.918966 0.317186 0.091 Uiso 0.200(8) 1 calc R . P A 2
C166 C 0.0350(11) 0.9189(10) 0.3288(9) 0.085(4) Uiso 0.200(8) 1 d G U P A 2
H166 H 0.035164 0.990880 0.341644 0.103 Uiso 0.200(8) 1 calc R . P A 2
C171 C -0.0076(7) 0.854(2) 0.3242(9) 0.055(4) Uiso 0.200(8) 1 d G U P A 2
H171 H -0.035921 0.883218 0.334019 0.066 Uiso 0.200(8) 1 calc R . P A 2
C170 C -0.0080(7) 0.747(2) 0.3050(9) 0.054(4) Uiso 0.200(8) 1 d G U P A 2
H170 H -0.036454 0.703641 0.301936 0.065 Uiso 0.200(8) 1 calc R . P A 2
C169 C 0.0343(12) 0.7037(9) 0.2903(8) 0.067(4) Uiso 0.200(8) 1 d G U P A 2
H169 H 0.034099 0.631724 0.277477 0.080 Uiso 0.200(8) 1 calc R . P A 2
C168 C 0.0769(7) 0.768(2) 0.2949(9) 0.060(4) Uiso 0.200(8) 1 d G U P A 2
H168 H 0.105185 0.739385 0.285102 0.072 Uiso 0.200(8) 1 calc R . P A 2
C184 C 0.3577(3) 0.7816(9) 0.3158(5) 0.078(3) Uiso 0.411(8) 1 d . U P E 2
H184 H 0.335024 0.826958 0.328035 0.094 Uiso 0.411(8) 1 calc R . P E 2
C183 C 0.3415(2) 0.6846(10) 0.2879(4) 0.074(3) Uiso 0.411(8) 1 d G U P E 2
H183 H 0.307917 0.665092 0.281550 0.089 Uiso 0.411(8) 1 calc R . P E 2
C182 C 0.3754(3) 0.6168(7) 0.2696(4) 0.063(3) Uiso 0.411(8) 1 d G U P E 2
H182 H 0.364510 0.551930 0.250974 0.075 Uiso 0.411(8) 1 calc R . P E 2
C181 C 0.4255(3) 0.6460(8) 0.2791(5) 0.077(3) Uiso 0.411(8) 1 d G U P E 2
H181 H 0.448209 0.600633 0.266882 0.093 Uiso 0.411(8) 1 calc R . P E 2
C180 C 0.4418(2) 0.7430(9) 0.3070(6) 0.090(4) Uiso 0.411(8) 1 d G U P E 2
H180 H 0.475317 0.762499 0.313366 0.108 Uiso 0.411(8) 1 calc R . P E 2
C179 C 0.4079(4) 0.8108(8) 0.3253(5) 0.068(3) Uiso 0.411(8) 1 d G U P E 2
H179 H 0.418726 0.875662 0.343944 0.082 Uiso 0.411(8) 1 calc R . P E 2
C85 C 0.5269(5) 0.0550(11) 0.4760(4) 0.041(3) Uiso 0.307(5) 1 d . U P B -1
H85 H 0.547413 0.088811 0.455600 0.049 Uiso 0.307(5) 1 calc R . P B -1
C86 C 0.4757(5) 0.0742(9) 0.4632(4) 0.053(3) Uiso 0.307(5) 1 d G U P B -1
H86 H 0.462013 0.120899 0.434302 0.063 Uiso 0.307(5) 1 calc R . P B -1
C87 C 0.4451(3) 0.0236(12) 0.4936(6) 0.053(3) Uiso 0.307(5) 1 d G U P B -1
H87 H 0.410847 0.036512 0.485083 0.064 Uiso 0.307(5) 1 calc R . P B -1
C88 C 0.4656(5) -0.0461(11) 0.5368(5) 0.056(3) Uiso 0.307(5) 1 d G U P B -1
H88 H 0.445081 -0.079964 0.557163 0.067 Uiso 0.307(5) 1 calc R . P B -1
C89 C 0.5168(6) -0.0654(10) 0.5496(4) 0.055(3) Uiso 0.307(5) 1 d G U P B -1
H89 H 0.530481 -0.112054 0.578463 0.066 Uiso 0.307(5) 1 calc R . P B -1
C90 C 0.5474(3) -0.0148(13) 0.5191(5) 0.047(3) Uiso 0.307(5) 1 d G U P B -1
H90 H 0.581647 -0.027668 0.527682 0.057 Uiso 0.307(5) 1 calc R . P B -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
Cr1 C1 2.055(3) . ?
Cr1 C5 1.877(3) . ?
Cr1 C7 1.892(3) . ?
Cr1 C4 1.878(3) . ?
Cr1 C6 1.906(3) . ?
Cr1 C8 1.865(3) . ?
Al1 O3 1.7334(18) . ?
Al1 O1 1.7553(19) . ?
Al1 N1 1.867(2) . ?
Al1 N2 1.859(2) . ?
Al2 O2 1.7768(19) . ?
Al2 N3 1.867(2) . ?
Al2 N4 1.880(2) . ?
Al2 C3 1.980(3) . ?
Al2 C2 2.314(3) . ?
O3 C3 1.362(3) . ?
O1 C1 1.335(3) . ?
O2 C2 1.411(3) . ?
O4 C4 1.144(3) . ?
C1 C2 1.444(4) . ?
N3 C39 1.343(3) . ?
N3 C43 1.453(3) . ?
C5 O5 1.149(3) . ?
N4 C55 1.457(3) . ?
N4 C41 1.341(3) . ?
C3 C2 1.376(4) . ?
O6 C6 1.144(3) . ?
N1 C14 1.454(3) . ?
N1 C10 1.342(3) . ?
C55 C60 1.403(4) . ?
C55 C56 1.401(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.525(4) . ?
O7 C7 1.142(3) . ?
C23 H23 0.9800 . ?
C23 C19 1.521(4) . ?
C23 C25 1.524(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(4) . ?
C18 C17 1.372(4) . ?
C27 C28 1.403(4) . ?
C27 C26 1.403(4) . ?
C27 C32 1.511(4) . ?
N2 C26 1.459(3) . ?
N2 C12 1.346(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.397(4) . ?
C59 C58 1.381(4) . ?
C14 C15 1.399(4) . ?
C14 C19 1.406(4) . ?
O8 C8 1.155(3) . ?
C15 C16 1.390(4) . ?
C15 C20 1.521(4) . ?
C39 C40 1.388(4) . ?
C39 C38 1.503(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.394(4) . ?
C45 C46 1.368(4) . ?
C26 C31 1.407(4) . ?
C41 C40 1.391(4) . ?
C41 C42 1.508(4) . ?
C44 C43 1.398(4) . ?
C44 C49 1.518(4) . ?
C10 C9 1.497(4) . ?
C10 C11 1.396(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C32 1.528(4) . ?
C64 H64 0.9800 . ?
C64 C60 1.521(4) . ?
C64 C7BA 1.534(4) . ?
C64 C65 1.524(4) . ?
C40 H40 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.374(4) . ?
C43 C48 1.404(4) . ?
C31 C30 1.389(4) . ?
C31 C35 1.509(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(4) . ?
C47 C46 1.382(4) . ?
C17 H17 0.9300 . ?
C49 H49 0.9800 . ?
C49 C50 1.527(4) . ?
C49 C51 1.523(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.526(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.372(4) . ?
C48 C52 1.516(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C56 1.511(4) . ?
C61 C62 1.530(4) . ?
C61 C63 1.533(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C57 H57 0.9300 . ?
C57 C56 1.392(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30 0.9300 . ?
C12 C13 1.504(4) . ?
C7BA H7BA 0.9600 . ?
C7BA H7BB 0.9600 . ?
C7BA H7BC 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C35 H35 0.9800 . ?
C35 C37 1.531(4) . ?
C35 C36 1.530(4) . ?
C46 H46 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C52 1.525(4) . ?
C52 H52 0.9800 . ?
C52 C54 1.531(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C71 C66 1.3900 . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C66 1.3900 . ?
C66 H66 0.9300 . ?
C185 H185 0.9300 . ?
C185 C186 1.3900 . ?
C185 C190 1.3900 . ?
C186 H186 0.9300 . ?
C186 C187 1.3900 . ?
C187 H187 0.9300 . ?
C187 C188 1.3900 . ?
C188 H188 0.9300 . ?
C188 C189 1.3900 . ?
C189 H189 0.9300 . ?
C189 C190 1.3900 . ?
C190 H190 0.9300 . ?
C75 H75 0.9300 . ?
C75 C74 1.3900 . ?
C75 C76 1.3900 . ?
C74 H74 0.9300 . ?
C74 C73 1.3900 . ?
C73 H73 0.9300 . ?
C73 C78 1.3900 . ?
C78 H78 0.9300 . ?
C78 C77 1.3900 . ?
C77 H77 0.9300 . ?
C77 C76 1.3900 . ?
C76 H76 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 C21 1.505(6) . ?
C20 C22 1.548(6) . ?
C20 C122 1.531(15) . ?
C20 C121 1.598(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C82 H82 0.9300 . ?
C82 C81 1.3900 . ?
C82 C83 1.3900 . ?
C81 H81 0.9300 . ?
C81 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C79 1.3900 . ?
C79 H79 0.9300 . ?
C79 C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 C83 1.3900 . ?
C83 H83 0.9300 . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C176 H176 0.9300 . ?
C176 C175 1.3900 . ?
C176 C177 1.3900 . ?
C175 H175 0.9300 . ?
C175 C174 1.3900 . ?
C174 H174 0.9300 . ?
C174 C173 1.3900 . ?
C173 H173 0.9300 . ?
C173 C178 1.3900 . ?
C178 H178 0.9300 . ?
C178 C177 1.3900 . ?
C177 H177 0.9300 . ?
C167 H167 0.9300 . ?
C167 C166 1.3900 . ?
C167 C168 1.3900 . ?
C166 H166 0.9300 . ?
C166 C171 1.3900 . ?
C171 H171 0.9300 . ?
C171 C170 1.3900 . ?
C170 H170 0.9300 . ?
C170 C169 1.3900 . ?
C169 H169 0.9300 . ?
C169 C168 1.3900 . ?
C168 H168 0.9300 . ?
C184 H184 0.9300 . ?
C184 C183 1.3900 . ?
C184 C179 1.3900 . ?
C183 H183 0.9300 . ?
C183 C182 1.3900 . ?
C182 H182 0.9300 . ?
C182 C181 1.3900 . ?
C181 H181 0.9300 . ?
C181 C180 1.3900 . ?
C180 H180 0.9300 . ?
C180 C179 1.3900 . ?
C179 H179 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 H86 0.9300 . ?
C86 C87 1.3900 . ?
C87 H87 0.9300 . ?
C87 C88 1.3900 . ?
C88 H88 0.9300 . ?
C88 C89 1.3900 . ?
C89 H89 0.9300 . ?
C89 C90 1.3900 . ?
C90 H90 0.9300 . ?

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
C5 Cr1 C1 87.79(11) . . ?
C5 Cr1 C7 173.12(12) . . ?
C5 Cr1 C4 84.28(12) . . ?
C5 Cr1 C6 94.60(12) . . ?
C7 Cr1 C1 88.83(11) . . ?
C7 Cr1 C6 91.43(12) . . ?
C4 Cr1 C1 91.51(11) . . ?
C4 Cr1 C7 89.82(12) . . ?
C4 Cr1 C6 177.58(12) . . ?
C6 Cr1 C1 90.59(11) . . ?
C8 Cr1 C1 177.53(13) . . ?
C8 Cr1 C5 91.14(13) . . ?
C8 Cr1 C7 92.46(13) . . ?
C8 Cr1 C4 90.60(13) . . ?
C8 Cr1 C6 87.27(13) . . ?
O3 Al1 O1 103.81(9) . . ?
O3 Al1 N1 116.74(10) . . ?
O3 Al1 N2 118.51(10) . . ?
O1 Al1 N1 108.81(9) . . ?
O1 Al1 N2 109.56(10) . . ?
N2 Al1 N1 99.24(10) . . ?
O2 Al2 N3 112.09(10) . . ?
O2 Al2 N4 122.87(10) . . ?
O2 Al2 C3 73.86(10) . . ?
O2 Al2 C2 37.55(8) . . ?
N3 Al2 N4 97.24(10) . . ?
N3 Al2 C3 127.02(11) . . ?
N3 Al2 C2 126.66(10) . . ?
N4 Al2 C3 124.42(11) . . ?
N4 Al2 C2 135.13(10) . . ?
C3 Al2 C2 36.35(10) . . ?
C3 O3 Al1 117.73(16) . . ?
C1 O1 Al1 129.43(16) . . ?
C2 O2 Al2 92.33(14) . . ?
O1 C1 Cr1 119.43(17) . . ?
O1 C1 C2 112.1(2) . . ?
C2 C1 Cr1 128.46(18) . . ?
C39 N3 Al2 124.50(19) . . ?
C39 N3 C43 117.5(2) . . ?
C43 N3 Al2 117.94(16) . . ?
O5 C5 Cr1 174.0(3) . . ?
C55 N4 Al2 118.69(16) . . ?
C41 N4 Al2 122.72(18) . . ?
C41 N4 C55 118.4(2) . . ?
O3 C3 Al2 149.5(2) . . ?
O3 C3 C2 125.3(2) . . ?
C2 C3 Al2 85.15(16) . . ?
C14 N1 Al1 124.13(16) . . ?
C10 N1 Al1 116.71(18) . . ?
C10 N1 C14 118.5(2) . . ?
C60 C55 N4 117.8(2) . . ?
C56 C55 N4 119.7(2) . . ?
C56 C55 C60 122.4(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C24 C23 H23 108.2 . . ?
C19 C23 C24 109.3(2) . . ?
C19 C23 H23 108.2 . . ?
C19 C23 C25 111.8(2) . . ?
C25 C23 C24 110.9(2) . . ?
C25 C23 H23 108.2 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(3) . . ?
C28 C27 C32 118.8(3) . . ?
C26 C27 C28 117.3(3) . . ?
C26 C27 C32 123.9(3) . . ?
C26 N2 Al1 125.26(16) . . ?
C12 N2 Al1 116.61(19) . . ?
C12 N2 C26 118.1(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.3(3) . . ?
C15 C14 N1 119.1(2) . . ?
C15 C14 C19 121.0(3) . . ?
C19 C14 N1 119.9(2) . . ?
O2 C2 Al2 50.12(11) . . ?
O2 C2 C1 121.2(2) . . ?
C1 C2 Al2 170.2(2) . . ?
C3 C2 Al2 58.51(14) . . ?
C3 C2 O2 108.6(2) . . ?
C3 C2 C1 130.2(2) . . ?
C14 C15 C20 122.2(3) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C20 119.6(3) . . ?
N3 C39 C40 122.0(2) . . ?
N3 C39 C38 120.0(2) . . ?
C40 C39 C38 118.0(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C27 C26 N2 119.8(2) . . ?
C27 C26 C31 121.8(3) . . ?
C31 C26 N2 118.4(2) . . ?
C18 C19 C23 119.0(3) . . ?
C18 C19 C14 117.8(3) . . ?
C14 C19 C23 123.1(3) . . ?
O7 C7 Cr1 176.4(3) . . ?
N4 C41 C40 123.7(2) . . ?
N4 C41 C42 120.6(2) . . ?
C40 C41 C42 115.7(2) . . ?
C45 C44 C43 117.7(3) . . ?
C45 C44 C49 120.4(3) . . ?
C43 C44 C49 121.8(3) . . ?
O4 C4 Cr1 176.5(3) . . ?
N1 C10 C9 120.9(3) . . ?
N1 C10 C11 122.1(2) . . ?
C11 C10 C9 116.9(2) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C60 C64 H64 107.2 . . ?
C60 C64 C7BA 112.2(3) . . ?
C60 C64 C65 113.6(3) . . ?
C7BA C64 H64 107.2 . . ?
C65 C64 H64 107.2 . . ?
C65 C64 C7BA 108.9(2) . . ?
C39 C40 C41 127.7(3) . . ?
C39 C40 H40 116.1 . . ?
C41 C40 H40 116.1 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C44 C43 N3 119.9(2) . . ?
C44 C43 C48 122.1(3) . . ?
C48 C43 N3 117.9(2) . . ?
C55 C60 C64 122.6(3) . . ?
C59 C60 C55 117.1(3) . . ?
C59 C60 C64 120.3(3) . . ?
C26 C31 C35 123.1(3) . . ?
C30 C31 C26 117.9(3) . . ?
C30 C31 C35 119.0(3) . . ?
O6 C6 Cr1 173.2(3) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C44 C49 H49 107.7 . . ?
C44 C49 C50 112.0(3) . . ?
C44 C49 C51 111.6(3) . . ?
C50 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C51 C49 C50 110.0(2) . . ?
C27 C32 C34 111.8(2) . . ?
C27 C32 H32 108.2 . . ?
C27 C32 C33 110.2(2) . . ?
C34 C32 H32 108.2 . . ?
C33 C32 C34 110.1(3) . . ?
C33 C32 H32 108.2 . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 H58 119.8 . . ?
C43 C48 C52 122.5(3) . . ?
C47 C48 C43 117.4(3) . . ?
C47 C48 C52 120.1(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O8 C8 Cr1 178.5(3) . . ?
C56 C61 H61 108.0 . . ?
C56 C61 C62 111.0(2) . . ?
C56 C61 C63 112.1(2) . . ?
C62 C61 H61 108.0 . . ?
C62 C61 C63 109.7(2) . . ?
C63 C61 H61 108.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C11 H11 115.7 . . ?
C12 C11 C10 128.7(3) . . ?
C12 C11 H11 115.7 . . ?
C58 C57 H57 119.4 . . ?
C58 C57 C56 121.2(3) . . ?
C56 C57 H57 119.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
N2 C12 C11 121.9(3) . . ?
N2 C12 C13 120.3(3) . . ?
C11 C12 C13 117.7(3) . . ?
C64 C7BA H7BA 109.5 . . ?
C64 C7BA H7BB 109.5 . . ?
C64 C7BA H7BC 109.5 . . ?
H7BA C7BA H7BB 109.5 . . ?
H7BA C7BA H7BC 109.5 . . ?
H7BB C7BA H7BC 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C55 C56 C61 123.8(3) . . ?
C57 C56 C55 117.7(3) . . ?
C57 C56 C61 118.5(3) . . ?
C31 C35 H35 107.7 . . ?
C31 C35 C37 110.9(3) . . ?
C31 C35 C36 112.9(3) . . ?
C37 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C36 C35 C37 109.6(3) . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C48 C52 C53 112.5(3) . . ?
C48 C52 H52 107.4 . . ?
C48 C52 C54 111.8(3) . . ?
C53 C52 H52 107.4 . . ?
C53 C52 C54 110.0(2) . . ?
C54 C52 H52 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C66 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C71 C66 H66 120.0 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 H66 120.0 . . ?
C186 C185 H185 120.0 . . ?
C186 C185 C190 120.0 . . ?
C190 C185 H185 120.0 . . ?
C185 C186 H186 120.0 . . ?
C185 C186 C187 120.0 . . ?
C187 C186 H186 120.0 . . ?
C186 C187 H187 120.0 . . ?
C188 C187 C186 120.0 . . ?
C188 C187 H187 120.0 . . ?
C187 C188 H188 120.0 . . ?
C187 C188 C189 120.0 . . ?
C189 C188 H188 120.0 . . ?
C188 C189 H189 120.0 . . ?
C190 C189 C188 120.0 . . ?
C190 C189 H189 120.0 . . ?
C185 C190 H190 120.0 . . ?
C189 C190 C185 120.0 . . ?
C189 C190 H190 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C78 120.0 . . ?
C78 C73 H73 120.0 . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
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 . . ?
C15 C20 H20 107.2 . . ?
C15 C20 H20A 109.0 . . ?
C15 C20 C22 111.1(3) . . ?
C15 C20 C122 111.5(6) . . ?
C15 C20 C121 108.2(6) . . ?
C21 C20 C15 113.7(3) . . ?
C21 C20 H20 107.2 . . ?
C21 C20 C22 110.1(4) . . ?
C22 C20 H20 107.2 . . ?
C122 C20 H20A 109.0 . . ?
C122 C20 C121 110.1(8) . . ?
C121 C20 H20A 109.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C84 120.0 . . ?
C84 C79 H79 120.0 . . ?
C79 C84 H84 120.0 . . ?
C79 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C20 C122 H12A 109.5 . . ?
C20 C122 H12B 109.5 . . ?
C20 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C20 C121 H12D 109.5 . . ?
C20 C121 H12E 109.5 . . ?
C20 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C175 C176 H176 120.0 . . ?
C175 C176 C177 120.0 . . ?
C177 C176 H176 120.0 . . ?
C176 C175 H175 120.0 . . ?
C176 C175 C174 120.0 . . ?
C174 C175 H175 120.0 . . ?
C175 C174 H174 120.0 . . ?
C173 C174 C175 120.0 . . ?
C173 C174 H174 120.0 . . ?
C174 C173 H173 120.0 . . ?
C178 C173 C174 120.0 . . ?
C178 C173 H173 120.0 . . ?
C173 C178 H178 120.0 . . ?
C177 C178 C173 120.0 . . ?
C177 C178 H178 120.0 . . ?
C176 C177 H177 120.0 . . ?
C178 C177 C176 120.0 . . ?
C178 C177 H177 120.0 . . ?
C166 C167 H167 120.0 . . ?
C166 C167 C168 120.0 . . ?
C168 C167 H167 120.0 . . ?
C167 C166 H166 120.0 . . ?
C167 C166 C171 120.0 . . ?
C171 C166 H166 120.0 . . ?
C166 C171 H171 120.0 . . ?
C170 C171 C166 120.0 . . ?
C170 C171 H171 120.0 . . ?
C171 C170 H170 120.0 . . ?
C171 C170 C169 120.0 . . ?
C169 C170 H170 120.0 . . ?
C170 C169 H169 120.0 . . ?
C168 C169 C170 120.0 . . ?
C168 C169 H169 120.0 . . ?
C167 C168 H168 120.0 . . ?
C169 C168 C167 120.0 . . ?
C169 C168 H168 120.0 . . ?
C183 C184 H184 120.0 . . ?
C183 C184 C179 120.0 . . ?
C179 C184 H184 120.0 . . ?
C184 C183 H183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C182 C183 H183 120.0 . . ?
C183 C182 H182 120.0 . . ?
C181 C182 C183 120.0 . . ?
C181 C182 H182 120.0 . . ?
C182 C181 H181 120.0 . . ?
C182 C181 C180 120.0 . . ?
C180 C181 H181 120.0 . . ?
C181 C180 H180 120.0 . . ?
C179 C180 C181 120.0 . . ?
C179 C180 H180 120.0 . . ?
C184 C179 H179 120.0 . . ?
C180 C179 C184 120.0 . . ?
C180 C179 H179 120.0 . . ?
C86 C85 H85 120.0 . . ?
C86 C85 C90 120.0 . . ?
C90 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?

_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 1.052
_oxdiff_exptl_absorpt_empirical_full_min 0.945
####################################################################### 
# 
# 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_3-Re'
_database_code_depnum_ccdc_archive 'CCDC 2095248'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C73 H97 Al2 N4 O5 Re, 0.25(C5 H12), 0.25(C7 H8)'
_chemical_formula_sum            'C76 H102 Al2 N4 O5 Re'
_chemical_formula_weight         1391.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 H97 Al2 N4 O5 Re'
_chemical_oxdiff_usercomment     RK551-extr1
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'
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'
Re Re -5.2083 5.8923 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3541(4)
_cell_length_b                   20.3340(5)
_cell_length_c                   45.6601(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16112.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      73.0890
_cell_measurement_theta_min      3.8470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.513
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -10 15 0.0976
8 7 -11 0.0852
-8 7 -12 0.0928
8 -7 12 0.1073
0 2 29 0.0220
0 -2 -29 0.0220

_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.227
_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
-5.9944 -9.9999 14.9861 -0.6983 0.0266 -0.7907
7.9957 7.0004 -10.9867 0.8217 -0.0047 0.4981
-8.0027 6.9992 -12.0009 -0.5683 0.0221 0.7909
8.0027 -6.9992 12.0009 0.5683 -0.0221 -0.7909
-0.0000 1.9914 28.9949 -0.0854 -0.8847 -0.4349
0.0000 -1.9914 -28.9949 0.0854 0.8847 0.4349

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            33316
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.446
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  -2.00   1.00    8.71    --  -42.36 125.00 120.00   96
  2  ω     89.00 153.00   1.00   37.94    --  105.13  45.00 150.00   64
  3  ω     28.00 108.00   1.00   37.94    --  105.13 -95.00-120.00   80
  4  ω     81.00 175.00   1.00   37.94    --  105.13  77.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0871190000
_diffrn_orient_matrix_UB_12      0.0119592000
_diffrn_orient_matrix_UB_13      -0.0037671000
_diffrn_orient_matrix_UB_21      0.0000757000
_diffrn_orient_matrix_UB_22      -0.0439081000
_diffrn_orient_matrix_UB_23      -0.0274969000
_diffrn_orient_matrix_UB_31      -0.0170933000
_diffrn_orient_matrix_UB_32      0.0606058000
_diffrn_orient_matrix_UB_33      -0.0191601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11650
_reflns_number_total             15643
_reflns_odcompleteness_completeness 98.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         15643
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.040
_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)+(0.0901P)²+8.8892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C82 = C82-C83 = C83-C84 = C84-C85
 1.5 with sigma of 0.02
 C81-C83 = C82-C84 = C83-C85
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C29 \\sim C28' \\sim C29' \\sim C28: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85: within 5A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C69 \\sim C69' \\sim C70 \\sim C70': within 1.5A with sigma of 0.01 and sigma
for terminal atoms of 0.01
4. Others
 Sof(H27A)=Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29')=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=FVAR(1)
 Sof(H68A)=Sof(C70')=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C69')=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=1-FVAR(2)
 Sof(H68)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=FVAR(2)
 Fixed Sof: C81(0.25) H81A(0.25) H81B(0.25) H81C(0.25) C85(0.25) H85A(0.25)
 H85B(0.25) H85C(0.25) C82(0.25) H82A(0.25) H82B(0.25) C83(0.25) H83A(0.25)
 H83B(0.25) C75(0.25) H75(0.25) C76(0.25) H76(0.25) C77(0.25) H77(0.25)
 C78(0.25) H78(0.25) C79(0.25) H79(0.25) C74(0.25) C80(0.25) H80A(0.25)
 H80B(0.25) H80C(0.25) C84(0.25) H84A(0.25) H84B(0.25)
5.a Ternary CH refined with riding coordinates:
 C39(H39), C30(H30), C56(H56), C68(H68), C68(H68A), C59(H59), C27(H27),
 C27(H27A), C71(H71), C42(H42)
5.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
5.c Me refined with riding coordinates:
 C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C80(H80A,H80B,H80C)
5.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C37(H37), C52(H52), C35(H35), C47(H47), C36(H36), C25(H25),
 C54(H54), C65(H65), C24(H24), C23(H23), C64(H64), C53(H53), C66(H66), C75(H75),
  C76(H76), C77(H77), C78(H78), C79(H79)
5.e Fitted hexagon refined as free rotating group:
 C75(C76,C77,C78,C79,C74)
5.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C73(H73A,H73B,H73C), C49(H49A,H49B,H49C), C45(H45A,H45B,H45C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C31(H31A,H31B,H31C),
 C41(H41A,H41B,H41C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C57(H57A,H57B,
 H57C), C28(H28A,H28B,H28C), C60(H60A,H60B,H60C), C29(H29A,H29B,H29C),
 C28'(H28D,H28E,H28F), C29'(H29D,H29E,H29F), C16(H16A,H16B,H16C), C32(H32A,H32B,
 H32C), C72(H72A,H72B,H72C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C70'(H70D,H70E,H70F), C69'(H69D,H69E,H69F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Re1 Re 0.53325(2) 0.11051(2) 0.07296(2) 0.03210(9) Uani 1 1 d . . . . .
Al5 Al 0.50207(8) 0.33169(7) 0.08501(3) 0.0324(3) Uani 1 1 d . . . . .
Al1 Al 0.49449(7) 0.23340(6) 0.17337(3) 0.0277(3) Uani 1 1 d . . . . .
O1 O 0.5134(2) 0.25283(17) 0.06920(7) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.49894(19) 0.18368(16) 0.14200(7) 0.0330(7) Uani 1 1 d . . . . .
C5 C 0.6161(3) 0.1081(2) 0.10006(11) 0.0410(11) Uani 1 1 d . . . . .
O3 O 0.4971(2) 0.30885(16) 0.15332(7) 0.0363(7) Uani 1 1 d . . . . .
N1 N 0.5790(3) 0.3843(2) 0.06664(10) 0.0413(10) Uani 1 1 d . . . . .
N3 N 0.5726(2) 0.21563(19) 0.20090(8) 0.0319(8) Uani 1 1 d . . . . .
C4 C 0.4744(4) 0.0671(3) 0.10170(11) 0.0461(13) Uani 1 1 d . . . . .
O5 O 0.6678(3) 0.1069(2) 0.11600(9) 0.0568(11) Uani 1 1 d . . . . .
C3 C 0.5022(3) 0.2923(2) 0.12402(10) 0.0345(9) Uani 1 1 d . . . . .
C33 C 0.3386(3) 0.3794(3) 0.07913(11) 0.0392(11) Uani 1 1 d . . . . .
N2 N 0.4145(3) 0.3701(2) 0.06661(9) 0.0370(9) Uani 1 1 d . . . . .
N4 N 0.4110(2) 0.2314(2) 0.19960(8) 0.0336(8) Uani 1 1 d . . . . .
C7 C 0.4673(3) 0.0636(3) 0.03437(12) 0.0456(13) Uani 1 1 d . . . . .
C1 C 0.5137(3) 0.2021(2) 0.08807(10) 0.0304(9) Uani 1 1 d . . . . .
C2 C 0.5043(2) 0.2260(2) 0.11859(9) 0.0269(8) Uani 1 1 d . . . . .
C6 C 0.4899(3) 0.1275(3) 0.02519(10) 0.0415(12) Uani 1 1 d . . . . .
C26 C 0.7163(4) 0.3632(3) 0.07732(13) 0.0489(13) Uani 1 1 d . . . . .
C55 C 0.6973(3) 0.2518(3) 0.18136(11) 0.0452(12) Uani 1 1 d . . . . .
C11 C 0.4386(5) 0.1824(3) 0.01457(13) 0.0618(18) Uani 1 1 d . . . . .
H11A H 0.386284 0.173588 0.020201 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.441761 0.185466 -0.006374 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.454974 0.223222 0.023137 0.093 Uiso 1 1 calc GR . . . .
C10 C 0.5711(3) 0.1300(3) 0.02446(9) 0.0383(10) Uani 1 1 d . . . . .
C18 C 0.4950(4) 0.3887(3) 0.02482(12) 0.0537(14) Uani 1 1 d . . . . .
H18 H 0.495755 0.386761 0.004474 0.064 Uiso 1 1 calc R . . . .
C50 C 0.6490(3) 0.2002(3) 0.19002(10) 0.0386(10) Uani 1 1 d . . . . .
C37 C 0.2409(4) 0.4527(3) 0.09716(13) 0.0563(15) Uani 1 1 d . . . . .
H37 H 0.224311 0.495023 0.101690 0.068 Uiso 1 1 calc R . . . .
C39 C 0.3096(3) 0.2553(3) 0.07508(12) 0.0447(12) Uani 1 1 d . . . . .
H39 H 0.361618 0.255393 0.066724 0.054 Uiso 1 1 calc R . . . .
C15 C 0.6186(5) 0.1853(4) 0.01232(14) 0.0687(19) Uani 1 1 d . . . . .
H15A H 0.595594 0.226589 0.017585 0.103 Uiso 1 1 calc GR . . . .
H15B H 0.620928 0.181730 -0.008625 0.103 Uiso 1 1 calc GR . . . .
H15C H 0.669819 0.183053 0.020239 0.103 Uiso 1 1 calc GR . . . .
C8 C 0.5361(4) 0.0260(3) 0.03889(12) 0.0476(13) Uani 1 1 d . . . . .
C30 C 0.7152(4) 0.2958(4) 0.06263(15) 0.0587(17) Uani 1 1 d . . . . .
H30 H 0.664642 0.289913 0.053419 0.070 Uiso 1 1 calc R . . . .
O4 O 0.4406(4) 0.0318(3) 0.11709(11) 0.0757(15) Uani 1 1 d . . . . .
C48 C 0.4193(3) 0.2318(3) 0.22903(10) 0.0376(10) Uani 1 1 d . . . . .
C62 C 0.3329(3) 0.2357(3) 0.18822(10) 0.0422(11) Uani 1 1 d . . . . .
C12 C 0.3862(5) 0.0385(4) 0.03582(15) 0.074(2) Uani 1 1 d . . . . .
H12A H 0.384175 0.000805 0.048433 0.111 Uiso 1 1 calc GR . . . .
H12B H 0.369354 0.026409 0.016542 0.111 Uiso 1 1 calc GR . . . .
H12C H 0.353172 0.072339 0.043423 0.111 Uiso 1 1 calc GR . . . .
C19 C 0.4225(4) 0.3815(3) 0.03798(12) 0.0484(13) Uani 1 1 d . . . . .
C9 C 0.5996(3) 0.0672(3) 0.03328(11) 0.0436(12) Uani 1 1 d . . . . .
C46 C 0.5626(3) 0.2177(3) 0.22991(10) 0.0384(10) Uani 1 1 d . . . . .
C20 C 0.3529(4) 0.3860(4) 0.01825(13) 0.0596(16) Uani 1 1 d . . . . .
H20A H 0.323701 0.346010 0.019553 0.089 Uiso 1 1 calc GR . . . .
H20B H 0.369394 0.392558 -0.001601 0.089 Uiso 1 1 calc GR . . . .
H20C H 0.321302 0.422352 0.024258 0.089 Uiso 1 1 calc GR . . . .
C51 C 0.6722(3) 0.1336(3) 0.18881(12) 0.0468(12) Uani 1 1 d . . . . .
C52 C 0.7448(4) 0.1201(4) 0.17775(15) 0.0612(17) Uani 1 1 d . . . . .
H52 H 0.761341 0.076626 0.176520 0.073 Uiso 1 1 calc R . . . .
C35 C 0.2160(3) 0.3376(3) 0.09519(14) 0.0529(14) Uani 1 1 d . . . . .
H35 H 0.183338 0.302336 0.098898 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6559(4) 0.4654(3) 0.09378(13) 0.0522(14) Uani 1 1 d . . . . .
C38 C 0.3143(3) 0.4441(3) 0.08617(12) 0.0448(12) Uani 1 1 d . . . . .
C56 C 0.6205(4) 0.0776(3) 0.19890(13) 0.0567(16) Uani 1 1 d . . . . .
H56 H 0.581803 0.096668 0.212032 0.068 Uiso 1 1 calc R . . . .
C17 C 0.5665(4) 0.3984(3) 0.03845(13) 0.0535(14) Uani 1 1 d . . . . .
C47 C 0.4906(3) 0.2265(3) 0.24301(10) 0.0408(11) Uani 1 1 d . . . . .
H47 H 0.490120 0.229204 0.263338 0.049 Uiso 1 1 calc R . . . .
C67 C 0.3001(4) 0.2979(4) 0.18364(12) 0.0524(14) Uani 1 1 d . . . . .
C63 C 0.2933(4) 0.1773(4) 0.18291(13) 0.0546(15) Uani 1 1 d . . . . .
C34 C 0.2892(3) 0.3258(3) 0.08318(12) 0.0420(11) Uani 1 1 d . . . . .
C73 C 0.3500(5) 0.4037(4) 0.16277(16) 0.073(2) Uani 1 1 d . . . . .
H73A H 0.372061 0.377734 0.147338 0.110 Uiso 1 1 calc GR . . . .
H73B H 0.383194 0.440333 0.166928 0.110 Uiso 1 1 calc GR . . . .
H73C H 0.300388 0.419603 0.156776 0.110 Uiso 1 1 calc GR . . . .
C68 C 0.3282(5) 0.1107(4) 0.1878(2) 0.075(2) Uani 1 1 d . . . . .
H68 H 0.383444 0.111224 0.192216 0.090 Uiso 0.576(19) 1 calc R . P A 2
H68A H 0.381529 0.126559 0.187417 0.090 Uiso 0.424(19) 1 calc R . P A 3
C21 C 0.6516(4) 0.4040(3) 0.07961(12) 0.0476(13) Uani 1 1 d . . . . .
C36 C 0.1916(4) 0.4008(3) 0.10161(16) 0.0596(16) Uani 1 1 d . . . . .
H36 H 0.142287 0.408091 0.108883 0.072 Uiso 1 1 calc R . . . .
C49 C 0.3500(4) 0.2366(4) 0.24870(12) 0.0567(15) Uani 1 1 d . . . . .
H49A H 0.334327 0.281734 0.250309 0.085 Uiso 1 1 calc GR . . . .
H49B H 0.362753 0.219935 0.267764 0.085 Uiso 1 1 calc GR . . . .
H49C H 0.308544 0.211149 0.240579 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.7854(4) 0.3853(4) 0.08977(15) 0.0597(16) Uani 1 1 d . . . . .
H25 H 0.828822 0.358652 0.088674 0.072 Uiso 1 1 calc R . . . .
C54 C 0.7696(4) 0.2356(4) 0.17005(14) 0.0590(16) Uani 1 1 d . . . . .
H54 H 0.802538 0.268545 0.163473 0.071 Uiso 1 1 calc R . . . .
C65 C 0.1848(4) 0.2447(6) 0.16800(16) 0.086(3) Uani 1 1 d . . . . .
H65 H 0.134590 0.247643 0.161008 0.103 Uiso 1 1 calc R . . . .
C45 C 0.6311(4) 0.2095(3) 0.25027(12) 0.0536(14) Uani 1 1 d . . . . .
H45A H 0.648197 0.164595 0.249786 0.080 Uiso 1 1 calc GR . . . .
H45B H 0.616135 0.220811 0.269874 0.080 Uiso 1 1 calc GR . . . .
H45C H 0.672135 0.237798 0.244018 0.080 Uiso 1 1 calc GR . . . .
C59 C 0.6750(4) 0.3234(3) 0.18515(12) 0.0483(13) Uani 1 1 d . . . . .
H59 H 0.621474 0.324794 0.191965 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5360(6) -0.0466(3) 0.04660(15) 0.074(2) Uani 1 1 d . . . . .
H13A H 0.587049 -0.059795 0.052189 0.110 Uiso 1 1 calc GR . . . .
H13B H 0.519771 -0.071674 0.029897 0.110 Uiso 1 1 calc GR . . . .
H13C H 0.501204 -0.054175 0.062581 0.110 Uiso 1 1 calc GR . . . .
C14 C 0.6836(4) 0.0476(4) 0.03436(15) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.712796 0.081652 0.043757 0.104 Uiso 1 1 calc GR . . . .
H14B H 0.702389 0.041199 0.014798 0.104 Uiso 1 1 calc GR . . . .
H14C H 0.688814 0.007395 0.045221 0.104 Uiso 1 1 calc GR . . . .
C24 C 0.7908(4) 0.4453(4) 0.10362(15) 0.0626(17) Uani 1 1 d . . . . .
H24 H 0.837435 0.459002 0.111551 0.075 Uiso 1 1 calc R . . . .
C27 C 0.5871(5) 0.5103(3) 0.09625(16) 0.0650(18) Uani 1 1 d . . . . .
H27 H 0.544157 0.491708 0.085033 0.078 Uiso 0.556(19) 1 calc R . P B 1
H27A H 0.541274 0.482304 0.097633 0.078 Uiso 0.444(19) 1 calc R . P B 2
C23 C 0.7268(4) 0.4848(3) 0.10563(14) 0.0620(18) Uani 1 1 d . . . . .
H23 H 0.730583 0.525253 0.115045 0.074 Uiso 1 1 calc R . . . .
C71 C 0.3413(4) 0.3620(3) 0.18989(13) 0.0581(16) Uani 1 1 d . . . . .
H71 H 0.393104 0.351392 0.197034 0.070 Uiso 1 1 calc R . . . .
C40 C 0.3100(4) 0.2099(3) 0.10136(15) 0.0551(14) Uani 1 1 d . . . . .
H40A H 0.341280 0.228643 0.116556 0.083 Uiso 1 1 calc GR . . . .
H40B H 0.330603 0.167929 0.095789 0.083 Uiso 1 1 calc GR . . . .
H40C H 0.258259 0.204375 0.108412 0.083 Uiso 1 1 calc GR . . . .
C31 C 0.7258(5) 0.2422(4) 0.08455(19) 0.072(2) Uani 1 1 d . . . . .
H31A H 0.773863 0.248310 0.094586 0.107 Uiso 1 1 calc GR . . . .
H31B H 0.726011 0.200458 0.074739 0.107 Uiso 1 1 calc GR . . . .
H31C H 0.684288 0.243375 0.098446 0.107 Uiso 1 1 calc GR . . . .
C41 C 0.2542(4) 0.2289(4) 0.05165(15) 0.0625(16) Uani 1 1 d . . . . .
H41A H 0.202122 0.232360 0.058614 0.094 Uiso 1 1 calc GR . . . .
H41B H 0.265965 0.183703 0.047638 0.094 Uiso 1 1 calc GR . . . .
H41C H 0.259731 0.254292 0.034038 0.094 Uiso 1 1 calc GR . . . .
C64 C 0.2172(4) 0.1818(5) 0.17278(15) 0.077(2) Uani 1 1 d . . . . .
H64 H 0.188518 0.144055 0.169242 0.092 Uiso 1 1 calc R . . . .
C53 C 0.7925(4) 0.1691(5) 0.16864(17) 0.075(2) Uani 1 1 d . . . . .
H53 H 0.840995 0.158613 0.161362 0.090 Uiso 1 1 calc R . . . .
C58 C 0.5769(6) 0.0454(4) 0.17355(17) 0.077(2) Uani 1 1 d . . . . .
H58A H 0.555403 0.078915 0.161201 0.115 Uiso 1 1 calc GR . . . .
H58B H 0.536257 0.018403 0.181192 0.115 Uiso 1 1 calc GR . . . .
H58C H 0.611786 0.018736 0.162358 0.115 Uiso 1 1 calc GR . . . .
C66 C 0.2242(4) 0.3005(5) 0.17324(15) 0.070(2) Uani 1 1 d . . . . .
H66 H 0.200909 0.341027 0.169930 0.084 Uiso 1 1 calc R . . . .
C61 C 0.6794(6) 0.3621(5) 0.15662(17) 0.081(2) Uani 1 1 d . . . . .
H61A H 0.731085 0.360453 0.149129 0.121 Uiso 1 1 calc GR . . . .
H61B H 0.665298 0.407080 0.160194 0.121 Uiso 1 1 calc GR . . . .
H61C H 0.644726 0.343286 0.142572 0.121 Uiso 1 1 calc GR . . . .
C57 C 0.6645(7) 0.0254(5) 0.2165(2) 0.105(3) Uani 1 1 d . . . . .
H57A H 0.709369 0.011901 0.205805 0.158 Uiso 1 1 calc GR . . . .
H57B H 0.631756 -0.011917 0.219810 0.158 Uiso 1 1 calc GR . . . .
H57C H 0.679942 0.043619 0.235032 0.158 Uiso 1 1 calc GR . . . .
C28 C 0.5618(11) 0.5189(11) 0.1290(4) 0.085(4) Uani 0.556(19) 1 d . U P B 1
H28A H 0.550571 0.476536 0.137269 0.127 Uiso 0.556(19) 1 calc GR . P B 1
H28B H 0.516645 0.546044 0.129896 0.127 Uiso 0.556(19) 1 calc GR . P B 1
H28C H 0.602731 0.539215 0.139846 0.127 Uiso 0.556(19) 1 calc GR . P B 1
C60 C 0.7249(5) 0.3565(4) 0.20839(19) 0.079(2) Uani 1 1 d . . . . .
H60A H 0.717930 0.334526 0.226809 0.118 Uiso 1 1 calc GR . . . .
H60B H 0.710039 0.401774 0.210289 0.118 Uiso 1 1 calc GR . . . .
H60C H 0.778036 0.353976 0.202687 0.118 Uiso 1 1 calc GR . . . .
C29 C 0.6035(14) 0.5795(9) 0.0853(6) 0.109(8) Uani 0.556(19) 1 d . U P B 1
H29A H 0.647325 0.597054 0.095503 0.164 Uiso 0.556(19) 1 calc GR . P B 1
H29B H 0.559461 0.606961 0.088860 0.164 Uiso 0.556(19) 1 calc GR . P B 1
H29C H 0.614103 0.578257 0.064692 0.164 Uiso 0.556(19) 1 calc GR . P B 1
C28' C 0.5879(14) 0.5530(12) 0.1227(5) 0.081(5) Uiso 0.444(19) 1 d . U P B 2
H28D H 0.611120 0.529603 0.138706 0.122 Uiso 0.444(19) 1 calc GR . P B 2
H28E H 0.536057 0.564810 0.127795 0.122 Uiso 0.444(19) 1 calc GR . P B 2
H28F H 0.617106 0.592065 0.118709 0.122 Uiso 0.444(19) 1 calc GR . P B 2
C29' C 0.5783(14) 0.5525(13) 0.0680(5) 0.086(6) Uiso 0.444(19) 1 d . U P B 2
H29D H 0.621661 0.581612 0.066195 0.129 Uiso 0.444(19) 1 calc GR . P B 2
H29E H 0.531758 0.577900 0.069114 0.129 Uiso 0.444(19) 1 calc GR . P B 2
H29F H 0.576166 0.524134 0.051208 0.129 Uiso 0.444(19) 1 calc GR . P B 2
C16 C 0.6309(5) 0.4247(5) 0.01956(16) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.666453 0.449045 0.031497 0.124 Uiso 1 1 calc GR . . . .
H16B H 0.609915 0.453121 0.004781 0.124 Uiso 1 1 calc GR . . . .
H16C H 0.657393 0.388748 0.010381 0.124 Uiso 1 1 calc GR . . . .
C32 C 0.7768(4) 0.2926(5) 0.03849(17) 0.083(3) Uani 1 1 d . . . . .
H32A H 0.765023 0.324241 0.023557 0.124 Uiso 1 1 calc GR . . . .
H32B H 0.777344 0.249284 0.030083 0.124 Uiso 1 1 calc GR . . . .
H32C H 0.826376 0.302121 0.046752 0.124 Uiso 1 1 calc GR . . . .
C72 C 0.2995(7) 0.4026(4) 0.21423(18) 0.093(3) Uani 1 1 d . . . . .
H72A H 0.245286 0.404181 0.210085 0.140 Uiso 1 1 calc GR . . . .
H72B H 0.319867 0.446455 0.214651 0.140 Uiso 1 1 calc GR . . . .
H72C H 0.307598 0.381987 0.232893 0.140 Uiso 1 1 calc GR . . . .
C42 C 0.3662(5) 0.5033(3) 0.08280(16) 0.0628(17) Uani 1 1 d . . . . .
H42 H 0.417709 0.487438 0.077632 0.075 Uiso 1 1 calc R . . . .
C43 C 0.3390(11) 0.5472(5) 0.0585(2) 0.152(7) Uani 1 1 d . . . . .
H43A H 0.291602 0.530422 0.050684 0.228 Uiso 1 1 calc GR . . . .
H43B H 0.377240 0.548643 0.043368 0.228 Uiso 1 1 calc GR . . . .
H43C H 0.330691 0.590782 0.066031 0.228 Uiso 1 1 calc GR . . . .
C44 C 0.3734(7) 0.5444(5) 0.10988(19) 0.101(3) Uani 1 1 d . . . . .
H44A H 0.323123 0.557799 0.116301 0.151 Uiso 1 1 calc GR . . . .
H44B H 0.403923 0.582683 0.105675 0.151 Uiso 1 1 calc GR . . . .
H44C H 0.397880 0.519205 0.125024 0.151 Uiso 1 1 calc GR . . . .
C81 C 0.568(2) 0.4013(16) 0.2670(7) 0.093(6) Uiso 0.25 1 d D U P . .
H81A H 0.561103 0.354935 0.270159 0.139 Uiso 0.25 1 calc R . P . .
H81B H 0.621568 0.411258 0.265519 0.139 Uiso 0.25 1 calc R . P . .
H81C H 0.545613 0.425165 0.283042 0.139 Uiso 0.25 1 calc R . P . .
C85 C 0.490(2) 0.5840(13) 0.1991(8) 0.084(6) Uiso 0.25 1 d D U P . .
H85A H 0.457101 0.589378 0.182484 0.126 Uiso 0.25 1 calc R . P . .
H85B H 0.472345 0.610844 0.214947 0.126 Uiso 0.25 1 calc R . P . .
H85C H 0.541833 0.597115 0.193878 0.126 Uiso 0.25 1 calc R . P . .
C82 C 0.530(2) 0.4198(13) 0.2403(7) 0.093(6) Uiso 0.25 1 d D U P . .
H82A H 0.475736 0.407947 0.241898 0.112 Uiso 0.25 1 calc R . P . .
H82B H 0.551464 0.394081 0.224427 0.112 Uiso 0.25 1 calc R . P . .
C83 C 0.534(2) 0.4905(13) 0.2321(7) 0.091(6) Uiso 0.25 1 d D U P . .
H83A H 0.519953 0.515776 0.249214 0.110 Uiso 0.25 1 calc R . P . .
H83B H 0.588057 0.500142 0.228113 0.110 Uiso 0.25 1 calc R . P . .
C75 C 0.9904(9) 0.3487(5) 0.1183(3) 0.037(4) Uiso 0.25 1 d . . P . .
H75 H 0.997913 0.380839 0.104143 0.044 Uiso 0.25 1 calc R . P . .
C76 C 0.9765(11) 0.3668(5) 0.1472(3) 0.066(7) Uiso 0.25 1 d G . P . .
H76 H 0.974774 0.411022 0.152347 0.079 Uiso 0.25 1 calc R . P . .
C77 C 0.9653(11) 0.3187(8) 0.1685(2) 0.070(8) Uiso 0.25 1 d G . P . .
H77 H 0.956001 0.330836 0.187781 0.084 Uiso 0.25 1 calc R . P . .
C78 C 0.9679(10) 0.2526(7) 0.1608(3) 0.052(5) Uiso 0.25 1 d G . P . .
H78 H 0.960367 0.220467 0.175012 0.063 Uiso 0.25 1 calc R . P . .
C79 C 0.9818(9) 0.2345(5) 0.1319(3) 0.045(5) Uiso 0.25 1 d G . P . .
H79 H 0.983506 0.190282 0.126808 0.054 Uiso 0.25 1 calc R . P . .
C74 C 0.9930(8) 0.2826(6) 0.1107(2) 0.029(3) Uiso 0.25 1 d G . P . .
C80 C 1.001(2) 0.2560(19) 0.0808(8) 0.082(9) Uiso 0.25 1 d . . P . .
H80A H 1.008826 0.291584 0.067311 0.122 Uiso 0.25 1 calc R . P . .
H80B H 1.044842 0.227007 0.080132 0.122 Uiso 0.25 1 calc R . P . .
H80C H 0.955494 0.232235 0.075640 0.122 Uiso 0.25 1 calc R . P . .
C84 C 0.491(2) 0.5155(14) 0.2080(8) 0.098(6) Uiso 0.25 1 d D U P . .
H84A H 0.437434 0.503989 0.211872 0.118 Uiso 0.25 1 calc R . P . .
H84B H 0.506295 0.490384 0.190992 0.118 Uiso 0.25 1 calc R . P . .
C69 C 0.2731(15) 0.0768(10) 0.2137(5) 0.109(5) Uani 0.576(19) 1 d . U P A 2
H69A H 0.256779 0.110101 0.227273 0.164 Uiso 0.576(19) 1 calc GR . P A 2
H69B H 0.302152 0.043844 0.223989 0.164 Uiso 0.576(19) 1 calc GR . P A 2
H69C H 0.228722 0.056855 0.204849 0.164 Uiso 0.576(19) 1 calc GR . P A 2
C70 C 0.3026(12) 0.0572(9) 0.1634(4) 0.085(4) Uani 0.576(19) 1 d . U P A 2
H70A H 0.250123 0.044339 0.166790 0.127 Uiso 0.576(19) 1 calc GR . P A 2
H70B H 0.335382 0.019259 0.164794 0.127 Uiso 0.576(19) 1 calc GR . P A 2
H70C H 0.307176 0.076154 0.144254 0.127 Uiso 0.576(19) 1 calc GR . P A 2
C70' C 0.3360(18) 0.0728(14) 0.1652(6) 0.089(5) Uiso 0.424(19) 1 d . U P A 3
H70D H 0.286708 0.066138 0.156181 0.134 Uiso 0.424(19) 1 calc GR . P A 3
H70E H 0.356696 0.031230 0.171332 0.134 Uiso 0.424(19) 1 calc GR . P A 3
H70F H 0.370477 0.092956 0.151439 0.134 Uiso 0.424(19) 1 calc GR . P A 3
C69' C 0.3350(19) 0.0806(14) 0.2134(6) 0.103(6) Uiso 0.424(19) 1 d . U P A 3
H69D H 0.386518 0.085981 0.220619 0.154 Uiso 0.424(19) 1 calc GR . P A 3
H69E H 0.324087 0.034610 0.211007 0.154 Uiso 0.424(19) 1 calc GR . P A 3
H69F H 0.299188 0.099345 0.227074 0.154 Uiso 0.424(19) 1 calc GR . P A 3


_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
Re1 C5 1.897(5) . ?
Re1 C4 1.883(6) . ?
Re1 C7 2.308(5) . ?
Re1 C1 2.015(4) . ?
Re1 C6 2.333(4) . ?
Re1 C10 2.343(4) . ?
Re1 C8 2.318(5) . ?
Re1 C9 2.320(5) . ?
Al5 O1 1.769(4) . ?
Al5 N1 1.906(4) . ?
Al5 C3 1.953(5) . ?
Al5 N2 1.905(5) . ?
Al1 O2 1.755(3) . ?
Al1 O3 1.787(3) . ?
Al1 N3 1.884(4) . ?
Al1 N4 1.881(4) . ?
Al1 C2 2.511(4) . ?
O1 C1 1.344(6) . ?
O2 C2 1.375(5) . ?
C5 O5 1.156(7) . ?
O3 C3 1.383(6) . ?
N1 C17 1.336(8) . ?
N1 C21 1.448(8) . ?
N3 C50 1.450(6) . ?
N3 C46 1.337(6) . ?
C4 O4 1.163(7) . ?
C3 C2 1.372(7) . ?
C33 N2 1.448(7) . ?
C33 C38 1.418(7) . ?
C33 C34 1.400(8) . ?
N2 C19 1.334(7) . ?
N4 C48 1.351(6) . ?
N4 C62 1.454(7) . ?
C7 C6 1.421(9) . ?
C7 C8 1.433(9) . ?
C7 C12 1.497(9) . ?
C1 C2 1.485(6) . ?
C6 C11 1.509(8) . ?
C6 C10 1.410(8) . ?
C26 C30 1.527(8) . ?
C26 C21 1.401(10) . ?
C26 C25 1.400(9) . ?
C55 C50 1.400(8) . ?
C55 C54 1.396(9) . ?
C55 C59 1.517(9) . ?
C10 C15 1.502(8) . ?
C10 C9 1.427(8) . ?
C18 C19 1.403(10) . ?
C18 C17 1.403(10) . ?
C50 C51 1.414(8) . ?
C37 C38 1.380(9) . ?
C37 C36 1.374(10) . ?
C39 C34 1.522(8) . ?
C39 C40 1.514(8) . ?
C39 C41 1.536(8) . ?
C8 C9 1.407(9) . ?
C8 C13 1.518(9) . ?
C30 C31 1.491(11) . ?
C30 C32 1.536(9) . ?
C48 C47 1.397(8) . ?
C48 C49 1.505(7) . ?
C62 C67 1.403(9) . ?
C62 C63 1.395(9) . ?
C19 C20 1.509(9) . ?
C9 C14 1.512(9) . ?
C46 C47 1.396(8) . ?
C46 C45 1.518(7) . ?
C51 C52 1.386(9) . ?
C51 C56 1.522(10) . ?
C52 C53 1.361(12) . ?
C35 C34 1.404(8) . ?
C35 C36 1.385(9) . ?
C22 C21 1.407(8) . ?
C22 C27 1.509(11) . ?
C22 C23 1.400(10) . ?
C38 C42 1.512(9) . ?
C56 C58 1.530(10) . ?
C56 C57 1.536(10) . ?
C17 C16 1.510(9) . ?
C67 C71 1.514(10) . ?
C67 C66 1.401(9) . ?
C63 C68 1.499(11) . ?
C63 C64 1.401(10) . ?
C73 C71 1.508(9) . ?
C68 C69 1.67(2) . ?
C68 C70 1.619(18) . ?
C68 C70' 1.29(3) . ?
C68 C69' 1.33(3) . ?
C25 C24 1.378(10) . ?
C54 C53 1.411(12) . ?
C65 C64 1.414(14) . ?
C65 C66 1.346(14) . ?
C59 C61 1.524(9) . ?
C59 C60 1.525(9) . ?
C24 C23 1.373(11) . ?
C27 C28 1.567(17) . ?
C27 C29 1.520(18) . ?
C27 C28' 1.49(2) . ?
C27 C29' 1.56(2) . ?
C71 C72 1.563(9) . ?
C42 C43 1.499(12) . ?
C42 C44 1.498(11) . ?
C81 C82 1.436(18) . ?
C85 C84 1.451(18) . ?
C82 C83 1.486(18) . ?
C83 C84 1.426(18) . ?
C75 C76 1.3900 . ?
C75 C74 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C74 1.3900 . ?
C74 C80 1.47(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Re1 C7 149.7(2) . . ?
C5 Re1 C1 85.88(19) . . ?
C5 Re1 C6 149.1(2) . . ?
C5 Re1 C10 114.1(2) . . ?
C5 Re1 C8 113.7(2) . . ?
C5 Re1 C9 97.11(19) . . ?
C4 Re1 C5 86.8(2) . . ?
C4 Re1 C7 94.0(2) . . ?
C4 Re1 C1 96.0(2) . . ?
C4 Re1 C6 123.1(2) . . ?
C4 Re1 C10 152.9(2) . . ?
C4 Re1 C8 97.6(2) . . ?
C4 Re1 C9 129.5(2) . . ?
C7 Re1 C6 35.6(2) . . ?
C7 Re1 C10 59.16(19) . . ?
C7 Re1 C8 36.1(2) . . ?
C7 Re1 C9 59.5(2) . . ?
C1 Re1 C7 124.1(2) . . ?
C1 Re1 C6 97.41(18) . . ?
C1 Re1 C10 102.37(19) . . ?
C1 Re1 C8 156.69(19) . . ?
C1 Re1 C9 134.5(2) . . ?
C6 Re1 C10 35.1(2) . . ?
C8 Re1 C6 59.28(19) . . ?
C8 Re1 C10 59.0(2) . . ?
C8 Re1 C9 35.3(2) . . ?
C9 Re1 C6 59.05(19) . . ?
C9 Re1 C10 35.6(2) . . ?
O1 Al5 N1 104.57(19) . . ?
O1 Al5 C3 90.02(19) . . ?
O1 Al5 N2 106.28(19) . . ?
N1 Al5 C3 129.1(2) . . ?
N2 Al5 N1 97.7(2) . . ?
N2 Al5 C3 124.9(2) . . ?
O2 Al1 O3 94.33(16) . . ?
O2 Al1 N3 113.74(17) . . ?
O2 Al1 N4 122.79(18) . . ?
O2 Al1 C2 31.73(15) . . ?
O3 Al1 N3 119.24(18) . . ?
O3 Al1 N4 111.35(18) . . ?
O3 Al1 C2 62.61(15) . . ?
N3 Al1 C2 127.19(16) . . ?
N4 Al1 N3 97.18(18) . . ?
N4 Al1 C2 133.25(17) . . ?
C1 O1 Al5 115.7(3) . . ?
C2 O2 Al1 106.1(3) . . ?
O5 C5 Re1 178.3(5) . . ?
C3 O3 Al1 106.8(3) . . ?
C17 N1 Al5 115.5(4) . . ?
C17 N1 C21 118.4(5) . . ?
C21 N1 Al5 125.8(4) . . ?
C50 N3 Al1 118.1(3) . . ?
C46 N3 Al1 124.2(3) . . ?
C46 N3 C50 117.7(4) . . ?
O4 C4 Re1 169.8(5) . . ?
O3 C3 Al5 141.5(4) . . ?
C2 C3 Al5 103.8(3) . . ?
C2 C3 O3 114.6(4) . . ?
C38 C33 N2 118.8(5) . . ?
C34 C33 N2 120.5(5) . . ?
C34 C33 C38 120.7(5) . . ?
C33 N2 Al5 127.2(3) . . ?
C19 N2 Al5 114.9(4) . . ?
C19 N2 C33 117.3(5) . . ?
C48 N4 Al1 123.4(3) . . ?
C48 N4 C62 117.0(4) . . ?
C62 N4 Al1 119.3(3) . . ?
C6 C7 Re1 73.1(3) . . ?
C6 C7 C8 107.4(5) . . ?
C6 C7 C12 125.8(6) . . ?
C8 C7 Re1 72.3(3) . . ?
C8 C7 C12 126.5(6) . . ?
C12 C7 Re1 125.0(4) . . ?
O1 C1 Re1 119.4(3) . . ?
O1 C1 C2 110.5(4) . . ?
C2 C1 Re1 129.9(3) . . ?
O2 C2 Al1 42.17(18) . . ?
O2 C2 C1 122.2(4) . . ?
C3 C2 Al1 76.1(3) . . ?
C3 C2 O2 118.2(4) . . ?
C3 C2 C1 119.6(4) . . ?
C1 C2 Al1 164.2(3) . . ?
C7 C6 Re1 71.2(3) . . ?
C7 C6 C11 127.5(6) . . ?
C11 C6 Re1 126.9(4) . . ?
C10 C6 Re1 72.9(3) . . ?
C10 C6 C7 108.5(5) . . ?
C10 C6 C11 123.8(6) . . ?
C21 C26 C30 123.7(5) . . ?
C25 C26 C30 118.5(6) . . ?
C25 C26 C21 117.8(6) . . ?
C50 C55 C59 122.3(5) . . ?
C54 C55 C50 117.8(6) . . ?
C54 C55 C59 119.9(6) . . ?
C6 C10 Re1 72.0(3) . . ?
C6 C10 C15 125.8(6) . . ?
C6 C10 C9 107.9(5) . . ?
C15 C10 Re1 129.0(4) . . ?
C9 C10 Re1 71.3(3) . . ?
C9 C10 C15 125.7(6) . . ?
C19 C18 C17 128.3(5) . . ?
C55 C50 N3 118.8(5) . . ?
C55 C50 C51 122.4(5) . . ?
C51 C50 N3 118.7(5) . . ?
C36 C37 C38 122.0(6) . . ?
C34 C39 C41 110.6(5) . . ?
C40 C39 C34 112.5(5) . . ?
C40 C39 C41 110.0(5) . . ?
C7 C8 Re1 71.6(3) . . ?
C7 C8 C13 123.5(6) . . ?
C9 C8 Re1 72.4(3) . . ?
C9 C8 C7 108.0(5) . . ?
C9 C8 C13 128.5(6) . . ?
C13 C8 Re1 124.4(4) . . ?
C26 C30 C32 110.1(6) . . ?
C31 C30 C26 111.1(6) . . ?
C31 C30 C32 111.4(7) . . ?
N4 C48 C47 123.3(5) . . ?
N4 C48 C49 120.6(5) . . ?
C47 C48 C49 116.2(4) . . ?
C67 C62 N4 119.1(5) . . ?
C63 C62 N4 118.0(5) . . ?
C63 C62 C67 122.9(5) . . ?
N2 C19 C18 122.1(6) . . ?
N2 C19 C20 120.8(6) . . ?
C18 C19 C20 117.1(5) . . ?
C10 C9 Re1 73.1(3) . . ?
C10 C9 C14 125.4(6) . . ?
C8 C9 Re1 72.3(3) . . ?
C8 C9 C10 108.2(5) . . ?
C8 C9 C14 126.2(6) . . ?
C14 C9 Re1 123.6(4) . . ?
N3 C46 C47 123.0(5) . . ?
N3 C46 C45 120.1(5) . . ?
C47 C46 C45 116.9(4) . . ?
C50 C51 C56 122.5(5) . . ?
C52 C51 C50 117.6(6) . . ?
C52 C51 C56 119.9(6) . . ?
C53 C52 C51 121.2(7) . . ?
C36 C35 C34 121.2(6) . . ?
C21 C22 C27 121.9(6) . . ?
C23 C22 C21 118.4(7) . . ?
C23 C22 C27 119.7(6) . . ?
C33 C38 C42 122.6(5) . . ?
C37 C38 C33 118.4(6) . . ?
C37 C38 C42 119.0(5) . . ?
C51 C56 C58 112.5(5) . . ?
C51 C56 C57 112.5(7) . . ?
C58 C56 C57 110.3(7) . . ?
N1 C17 C18 122.7(5) . . ?
N1 C17 C16 120.4(6) . . ?
C18 C17 C16 116.9(6) . . ?
C46 C47 C48 127.4(4) . . ?
C62 C67 C71 123.8(5) . . ?
C66 C67 C62 117.8(7) . . ?
C66 C67 C71 118.4(7) . . ?
C62 C63 C68 123.0(6) . . ?
C62 C63 C64 117.7(7) . . ?
C64 C63 C68 119.3(7) . . ?
C33 C34 C39 124.0(5) . . ?
C33 C34 C35 118.2(5) . . ?
C35 C34 C39 117.8(5) . . ?
C63 C68 C69 104.3(10) . . ?
C63 C68 C70 113.2(9) . . ?
C70 C68 C69 93.0(11) . . ?
C70' C68 C63 117.5(14) . . ?
C70' C68 C69' 114.7(18) . . ?
C69' C68 C63 125.7(14) . . ?
C26 C21 N1 120.2(5) . . ?
C26 C21 C22 121.1(6) . . ?
C22 C21 N1 118.7(6) . . ?
C37 C36 C35 119.4(6) . . ?
C24 C25 C26 121.9(7) . . ?
C55 C54 C53 119.7(6) . . ?
C66 C65 C64 122.2(6) . . ?
C55 C59 C61 112.7(6) . . ?
C55 C59 C60 110.9(5) . . ?
C61 C59 C60 109.8(6) . . ?
C23 C24 C25 119.6(6) . . ?
C22 C27 C28 111.1(9) . . ?
C22 C27 C29 112.8(10) . . ?
C22 C27 C29' 110.4(10) . . ?
C29 C27 C28 105.3(12) . . ?
C28' C27 C22 114.0(10) . . ?
C28' C27 C29' 110.7(13) . . ?
C24 C23 C22 121.2(6) . . ?
C67 C71 C72 111.6(7) . . ?
C73 C71 C67 112.1(6) . . ?
C73 C71 C72 109.5(6) . . ?
C63 C64 C65 119.1(8) . . ?
C52 C53 C54 121.2(6) . . ?
C65 C66 C67 120.4(8) . . ?
C43 C42 C38 111.3(8) . . ?
C44 C42 C38 114.3(6) . . ?
C44 C42 C43 107.7(7) . . ?
C81 C82 C83 116(2) . . ?
C84 C83 C82 121(2) . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C74 120.0 . . ?
C75 C74 C80 126.2(17) . . ?
C79 C74 C75 120.0 . . ?
C79 C74 C80 113.7(17) . . ?
C83 C84 C85 124(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_3-Mn
_database_code_depnum_ccdc_archive 'CCDC 2095245'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H88 Al2 Mn N4 O5, C7 H8'
_chemical_formula_sum            'C76 H96 Al2 Mn N4 O5'
_chemical_formula_weight         1254.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H69 N4 O5 Al2 Mn'
_chemical_oxdiff_usercomment     RK236
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'
Mn Mn 0.3368 0.7283 '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                   16.8912(5)
_cell_length_b                   20.7695(8)
_cell_length_c                   19.8211(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.526(3)
_cell_angle_gamma                90
_cell_volume                     6953.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.1030
_cell_measurement_theta_min      2.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 -14 15 0.0352
17 -17 -11 0.0901
-1 29 -3 0.0574
12 0 24 0.0938
-7 0 27 0.0571
-23 0 -5 0.0834
-13 0 -23 0.1426
6 0 -27 0.1451
24 0 2 0.1272
4 -26 -13 0.1285

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.176
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
-17.0000 -14.0005 15.0002 -0.0226 -0.4810 0.8877
16.9999 -16.9991 -10.9999 -0.0072 -0.5851 -0.8073
-0.9999 28.9996 -3.0004 0.0263 0.9975 -0.0258
11.9998 -0.0005 24.0000 0.9882 -0.1383 0.0598
-7.0001 -0.0009 27.0000 0.6318 -0.0892 0.7783
-22.9998 -0.0002 -4.9999 -0.6858 0.0953 0.6986
-12.9998 0.0005 -23.0000 -0.9822 0.1374 -0.0053
6.0001 0.0009 -27.0000 -0.6552 0.0924 -0.7437
23.9999 0.0003 1.9999 0.6208 -0.0861 -0.7928
4.0000 -25.9991 -12.9997 -0.4133 -0.8394 -0.3957

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27739
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  52.00   1.00  162.69    --  -13.18  77.00   0.00   63
  2  ω      4.00  51.00   1.00  162.69    --   14.27  77.00 120.00   47
  3  ω    -78.00 -52.00   1.00  162.69    --  -13.02 -77.00-120.00   26
  4  ω    -16.00  10.00   1.00  162.69    --  -13.02 -77.00-120.00   26
  5  ω     24.00  53.00   1.00  162.69    --   14.12 -99.00 -30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0234114000
_diffrn_orient_matrix_UB_12      0.0047636000
_diffrn_orient_matrix_UB_13      0.0294710000
_diffrn_orient_matrix_UB_21      -0.0032417000
_diffrn_orient_matrix_UB_22      0.0338561000
_diffrn_orient_matrix_UB_23      -0.0041415000
_diffrn_orient_matrix_UB_31      -0.0346864000
_diffrn_orient_matrix_UB_32      -0.0000348000
_diffrn_orient_matrix_UB_33      0.0198346000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9373
_reflns_number_total             14003
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.108
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         14003
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.045
_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)+(0.0957P)²+6.9693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C175-C176 \\sim C176-C171
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C70 \\sim C75 \\sim C73 \\sim C76 \\sim C71 \\sim C74 \\sim C72 \\sim C176
\\sim C170 \\sim C175 \\sim C171 \\sim C174 \\sim C172 \\sim C173: within 1A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C25 \\sim C24: within 1A with sigma of 0.01 and sigma for terminal atoms of 0.01
C53 \\sim C153 \\sim C54 \\sim C154: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C55 \\sim C56 \\sim C57: within 1A with sigma of 0.01 and sigma for terminal
atoms of 0.01
4. Others
 Sof(C176)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C170)=Sof(C171)=Sof(H171)=
 Sof(C172)=Sof(H172)=Sof(C173)=Sof(H173)=Sof(C174)=Sof(H174)=Sof(C175)=
 Sof(H175)=1-FVAR(1)
 Sof(C70)=Sof(C75)=Sof(H75)=Sof(C73)=Sof(H73)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=Sof(C71)=Sof(H71)=Sof(C74)=Sof(H74)=Sof(C72)=Sof(H72)=FVAR(1)
 Sof(C153)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C154)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=1-FVAR(2)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C38(H38), C67(H67), C26(H26), C23(H23), C55(H55), C64(H64), C35(H35)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C60(H60), C31(H31), C33(H33), C61(H61), C32(H32), C62(H62),
 C14(H14), C21(H21), C19(H19), C43(H43), C7(H7), C50(H50), C49(H49), C8(H8),
 C48(H48), C10(H10), C9(H9), C75(H75), C73(H73), C71(H71), C74(H74), C72(H72),
 C171(H171), C172(H172), C173(H173), C174(H174), C175(H175)
5.c Fitted hexagon refined as free rotating group:
 C170(C171,C172,C173,C174,C175)
5.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C12(H12A,H12B,
 H12C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C69(H69A,H69B,H69C), C37(H37A,
 H37B,H37C), C27(H27A,H27B,H27C), C68(H68A,H68B,H68C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C40(H40A,H40B,H40C), C56(H56A,H56B,H56C), C25(H25A,H25B,
 H25C), C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C24(H24A,H24B,H24C), C11(H11A,
 H11B,H11C), C53(H53A,H53B,H53C), C76(H76A,H76B,H76C), C176(H17A,H17B,H17C),
 C45(H45A,H45B,H45C), C153(H15A,H15B,H15C), C154(H15D,H15E,H15F)
;
_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
Mn1 Mn 0.19973(3) 0.77417(3) 0.77126(3) 0.03613(18) Uani 1 1 d . . . . .
Al1 Al 0.44911(6) 0.85500(5) 0.75212(5) 0.0252(2) Uani 1 1 d . . . . .
Al2 Al 0.44700(6) 0.63482(5) 0.75148(5) 0.0261(2) Uani 1 1 d . . . . .
O1 O 0.34969(13) 0.83495(11) 0.76377(12) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.49836(13) 0.78212(11) 0.74970(12) 0.0293(5) Uani 1 1 d . . . . .
O2 O 0.34648(14) 0.66019(11) 0.75314(13) 0.0321(6) Uani 1 1 d . . . . .
N0AA N 0.45750(17) 0.90884(14) 0.67638(14) 0.0282(6) Uani 1 1 d . . . . .
N3 N 0.48331(16) 0.57988(14) 0.68288(14) 0.0273(6) Uani 1 1 d . . . . .
N1 N 0.48064(17) 0.91437(14) 0.81838(14) 0.0287(6) Uani 1 1 d . . . . .
N2 N 0.4862(2) 0.58648(15) 0.82439(15) 0.0386(8) Uani 1 1 d . . . . .
C13 C 0.4286(2) 0.96832(17) 0.68534(18) 0.0320(8) Uani 1 1 d . . . . .
C58 C 0.4806(2) 0.60421(17) 0.61368(17) 0.0297(8) Uani 1 1 d . . . . .
C1 C 0.3129(2) 0.77710(17) 0.76236(16) 0.0263(7) Uani 1 1 d . . . . .
C20 C 0.6039(3) 0.8669(2) 0.9983(2) 0.0505(11) Uani 1 1 d . . . . .
H20 H 0.631345 0.855955 1.037570 0.061 Uiso 1 1 calc R . . . .
C63 C 0.4190(2) 0.58547(17) 0.57094(17) 0.0322(8) Uani 1 1 d . . . . .
C30 C 0.5589(2) 0.91179(18) 0.58752(19) 0.0365(9) Uani 1 1 d . . . . .
C34 C 0.4379(2) 0.84905(18) 0.56901(18) 0.0338(8) Uani 1 1 d . . . . .
C29 C 0.4849(2) 0.88992(17) 0.60966(18) 0.0318(8) Uani 1 1 d . . . . .
C17 C 0.5232(2) 0.89889(17) 0.88106(17) 0.0317(8) Uani 1 1 d . . . . .
C15 C 0.4479(2) 0.97298(17) 0.81135(19) 0.0329(8) Uani 1 1 d . . . . .
C59 C 0.5409(2) 0.64679(17) 0.5931(2) 0.0347(9) Uani 1 1 d . . . . .
C60 C 0.5383(3) 0.6688(2) 0.5276(2) 0.0448(10) Uani 1 1 d . . . . .
H60 H 0.577749 0.696403 0.512559 0.054 Uiso 1 1 calc R . . . .
C31 C 0.5844(3) 0.8912(2) 0.5243(2) 0.0465(11) Uani 1 1 d . . . . .
H31 H 0.633266 0.905272 0.508829 0.056 Uiso 1 1 calc R . . . .
C3 C 0.45219(19) 0.72823(16) 0.75056(16) 0.0242(7) Uani 1 1 d . . . . .
C42 C 0.5096(2) 0.52012(18) 0.6933(2) 0.0361(9) Uani 1 1 d . . . . .
C33 C 0.4679(3) 0.8307(2) 0.5064(2) 0.0431(10) Uani 1 1 d . . . . .
H33 H 0.437819 0.803703 0.478841 0.052 Uiso 1 1 calc R . . . .
C61 C 0.4778(3) 0.6504(2) 0.4835(2) 0.0487(11) Uani 1 1 d . . . . .
H61 H 0.477266 0.665594 0.439393 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6047(2) 0.9094(2) 0.8848(2) 0.0417(10) Uani 1 1 d . . . . .
C32 C 0.5402(3) 0.8513(2) 0.4843(2) 0.0468(11) Uani 1 1 d . . . . .
H32 H 0.559013 0.838220 0.442584 0.056 Uiso 1 1 calc R . . . .
C41 C 0.5321(3) 0.4775(2) 0.6350(2) 0.0478(11) Uani 1 1 d . . . . .
H41A H 0.485252 0.458518 0.615687 0.072 Uiso 1 1 calc GR . . . .
H41B H 0.566946 0.444103 0.650691 0.072 Uiso 1 1 calc GR . . . .
H41C H 0.558414 0.502726 0.601338 0.072 Uiso 1 1 calc GR . . . .
C62 C 0.4189(3) 0.60986(19) 0.50482(19) 0.0402(9) Uani 1 1 d . . . . .
H62 H 0.378447 0.598380 0.475083 0.048 Uiso 1 1 calc R . . . .
O4 O 0.1645(2) 0.7322(3) 0.6331(2) 0.123(2) Uani 1 1 d . . . . .
C16 C 0.4429(3) 1.0178(2) 0.8709(2) 0.0444(10) Uani 1 1 d . . . . .
H16A H 0.408865 0.999402 0.904287 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.421894 1.058480 0.856431 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.494835 1.023968 0.889929 0.067 Uiso 1 1 calc GR . . . .
C38 C 0.3566(2) 0.82480(19) 0.58915(19) 0.0363(9) Uani 1 1 d . . . . .
H38 H 0.349189 0.834809 0.636987 0.044 Uiso 1 1 calc R . . . .
C67 C 0.3531(2) 0.5410(2) 0.5927(2) 0.0416(10) Uani 1 1 d . . . . .
H67 H 0.371376 0.518918 0.633627 0.050 Uiso 1 1 calc R . . . .
C22 C 0.4812(2) 0.87288(18) 0.93556(18) 0.0346(8) Uani 1 1 d . . . . .
C14 C 0.4177(2) 0.99500(18) 0.74947(18) 0.0343(8) Uani 1 1 d . . . . .
H14 H 0.386632 1.031900 0.751190 0.041 Uiso 1 1 calc R . . . .
C28 C 0.3778(3) 0.7876(2) 0.9303(2) 0.0567(12) Uani 1 1 d . . . . .
H28A H 0.407237 0.769347 0.893767 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.322305 0.780177 0.922910 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.394069 0.767868 0.971940 0.085 Uiso 1 1 calc GR . . . .
C47 C 0.5633(3) 0.6530(2) 0.9029(2) 0.0473(11) Uani 1 1 d . . . . .
C46 C 0.4936(3) 0.61748(19) 0.8904(2) 0.0426(10) Uani 1 1 d . . . . .
C21 C 0.5240(2) 0.8569(2) 0.9938(2) 0.0415(10) Uani 1 1 d . . . . .
H21 H 0.497667 0.839017 1.030282 0.050 Uiso 1 1 calc R . . . .
C12 C 0.4072(3) 1.00952(19) 0.6258(2) 0.0451(10) Uani 1 1 d . . . . .
H12A H 0.453696 1.017636 0.599648 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.385738 1.049642 0.641272 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.368505 0.987685 0.598418 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.6436(3) 0.8930(2) 0.9448(2) 0.0517(12) Uani 1 1 d . . . . .
H19 H 0.697810 0.900005 0.948679 0.062 Uiso 1 1 calc R . . . .
O5 O 0.1756(3) 0.6395(2) 0.8002(3) 0.1082(17) Uani 1 1 d . . . . .
C26 C 0.3934(2) 0.8598(2) 0.93380(19) 0.0417(10) Uani 1 1 d . . . . .
H26 H 0.371515 0.879350 0.892675 0.050 Uiso 1 1 calc R . . . .
C43 C 0.5190(3) 0.4940(2) 0.7579(2) 0.0523(12) Uani 1 1 d . . . . .
H43 H 0.531480 0.450386 0.760032 0.063 Uiso 1 1 calc R . . . .
C39 C 0.3494(3) 0.7523(2) 0.5805(2) 0.0522(11) Uani 1 1 d . . . . .
H39A H 0.343844 0.742141 0.533423 0.078 Uiso 1 1 calc GR . . . .
H39B H 0.303705 0.737125 0.604228 0.078 Uiso 1 1 calc GR . . . .
H39C H 0.395957 0.731721 0.598360 0.078 Uiso 1 1 calc GR . . . .
C23 C 0.6512(2) 0.9359(2) 0.8257(2) 0.0519(12) Uani 1 1 d . . . . .
H23 H 0.626932 0.918662 0.784420 0.062 Uiso 1 1 calc R . . . .
C36 C 0.6900(3) 0.9225(3) 0.6460(3) 0.0621(13) Uani 1 1 d . . . . .
H36A H 0.679421 0.884882 0.672496 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.723329 0.951366 0.671337 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.716294 0.910232 0.605238 0.093 Uiso 1 1 calc GR . . . .
C51 C 0.4345(3) 0.6103(2) 0.9382(2) 0.0503(11) Uani 1 1 d . . . . .
C6 C 0.1677(3) 0.8757(2) 0.7686(3) 0.0579(13) Uani 1 1 d . . . . .
C7 C 0.2014(3) 0.8611(2) 0.8305(3) 0.0532(12) Uani 1 1 d . . . . .
H7 H 0.247477 0.879435 0.847862 0.064 Uiso 1 1 calc R . . . .
C50 C 0.4498(3) 0.6358(2) 1.0026(2) 0.0571(13) Uani 1 1 d . . . . .
H50 H 0.412155 0.630876 1.036223 0.068 Uiso 1 1 calc R . . . .
C44 C 0.5119(3) 0.5256(2) 0.8189(2) 0.0558(13) Uani 1 1 d . . . . .
C69 C 0.3345(3) 0.4887(2) 0.5397(2) 0.0594(13) Uani 1 1 d . . . . .
H69A H 0.310300 0.508198 0.500743 0.089 Uiso 1 1 calc GR . . . .
H69B H 0.299031 0.457579 0.558534 0.089 Uiso 1 1 calc GR . . . .
H69C H 0.382766 0.467789 0.526791 0.089 Uiso 1 1 calc GR . . . .
C49 C 0.5185(4) 0.6677(2) 1.0170(2) 0.0622(14) Uani 1 1 d . . . . .
H49 H 0.527994 0.682744 1.060564 0.075 Uiso 1 1 calc R . . . .
C37 C 0.6291(3) 1.0189(2) 0.5907(3) 0.0685(15) Uani 1 1 d . . . . .
H37A H 0.660649 1.009902 0.551819 0.103 Uiso 1 1 calc GR . . . .
H37B H 0.657131 1.047977 0.620017 0.103 Uiso 1 1 calc GR . . . .
H37C H 0.579934 1.038071 0.576749 0.103 Uiso 1 1 calc GR . . . .
C27 C 0.3512(3) 0.8896(3) 0.9940(2) 0.0669(15) Uani 1 1 d . . . . .
H27A H 0.368798 0.868911 1.034778 0.100 Uiso 1 1 calc GR . . . .
H27B H 0.295096 0.883989 0.988800 0.100 Uiso 1 1 calc GR . . . .
H27C H 0.363310 0.934737 0.996318 0.100 Uiso 1 1 calc GR . . . .
C8 C 0.1546(3) 0.8134(3) 0.8640(3) 0.0632(14) Uani 1 1 d . . . . .
H8 H 0.164424 0.795436 0.906268 0.076 Uiso 1 1 calc R . . . .
C48 C 0.5737(3) 0.6776(2) 0.9680(2) 0.0560(12) Uani 1 1 d . . . . .
H48 H 0.619024 0.701231 0.978256 0.067 Uiso 1 1 calc R . . . .
C52 C 0.6239(3) 0.6649(3) 0.8486(3) 0.0603(13) Uani 1 1 d . . . . .
C55 C 0.3559(3) 0.5784(3) 0.9228(2) 0.0632(14) Uani 1 1 d . U . . .
H55 H 0.356899 0.563736 0.875775 0.076 Uiso 1 1 calc R . . . .
C68 C 0.2797(3) 0.5795(3) 0.6115(3) 0.0611(13) Uani 1 1 d . . . . .
H68A H 0.292862 0.609273 0.646892 0.092 Uiso 1 1 calc GR . . . .
H68B H 0.239204 0.550643 0.626716 0.092 Uiso 1 1 calc GR . . . .
H68C H 0.260817 0.602768 0.572728 0.092 Uiso 1 1 calc GR . . . .
C65 C 0.6373(3) 0.7350(2) 0.6273(3) 0.0652(14) Uani 1 1 d . . . . .
H65A H 0.664799 0.736223 0.585199 0.098 Uiso 1 1 calc GR . . . .
H65B H 0.672574 0.747757 0.663141 0.098 Uiso 1 1 calc GR . . . .
H65C H 0.592981 0.763878 0.625507 0.098 Uiso 1 1 calc GR . . . .
C64 C 0.6079(2) 0.6668(2) 0.6403(2) 0.0440(10) Uani 1 1 d . . . . .
H64 H 0.586623 0.666261 0.686147 0.053 Uiso 1 1 calc R . . . .
C5 C 0.1930(3) 0.6941(3) 0.7911(3) 0.0672(15) Uani 1 1 d . . . . .
C10 C 0.0986(3) 0.8369(3) 0.7623(3) 0.0642(15) Uani 1 1 d . . . . .
H10 H 0.064206 0.836721 0.725361 0.077 Uiso 1 1 calc R . . . .
C9 C 0.0905(3) 0.7990(3) 0.8201(3) 0.0645(15) Uani 1 1 d . . . . .
H9 H 0.050186 0.769600 0.828246 0.077 Uiso 1 1 calc R . . . .
C35 C 0.6125(2) 0.9561(2) 0.6285(2) 0.0460(10) Uani 1 1 d . . . . .
H35 H 0.585568 0.966695 0.670623 0.055 Uiso 1 1 calc R . . . .
C66 C 0.6760(3) 0.6182(3) 0.6392(3) 0.0778(17) Uani 1 1 d . . . . .
H66A H 0.657298 0.577027 0.654219 0.117 Uiso 1 1 calc GR . . . .
H66B H 0.717831 0.632693 0.668559 0.117 Uiso 1 1 calc GR . . . .
H66C H 0.695562 0.614404 0.594034 0.117 Uiso 1 1 calc GR . . . .
C4 C 0.1831(3) 0.7491(3) 0.6871(3) 0.0727(17) Uani 1 1 d . . . . .
C40 C 0.2924(3) 0.8592(3) 0.5491(3) 0.0710(15) Uani 1 1 d . . . . .
H40A H 0.296336 0.904758 0.556730 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.241386 0.844307 0.563393 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.298690 0.850367 0.501949 0.107 Uiso 1 1 calc GR . . . .
C56 C 0.2865(4) 0.6280(4) 0.9297(4) 0.102(2) Uani 1 1 d . U . . .
H56A H 0.276800 0.636067 0.976553 0.153 Uiso 1 1 calc GR . . . .
H56B H 0.239557 0.610838 0.908813 0.153 Uiso 1 1 calc GR . . . .
H56C H 0.300738 0.667581 0.907828 0.153 Uiso 1 1 calc GR . . . .
C25 C 0.7370(3) 0.9144(4) 0.8268(3) 0.094(2) Uani 1 1 d . U . . .
H25A H 0.762469 0.929818 0.867186 0.141 Uiso 1 1 calc GR . . . .
H25B H 0.763600 0.931450 0.788128 0.141 Uiso 1 1 calc GR . . . .
H25C H 0.739379 0.868182 0.825812 0.141 Uiso 1 1 calc GR . . . .
C57 C 0.3339(5) 0.5208(4) 0.9667(4) 0.121(3) Uani 1 1 d . U . . .
H57A H 0.372545 0.487319 0.961182 0.181 Uiso 1 1 calc GR . . . .
H57B H 0.282715 0.505034 0.953324 0.181 Uiso 1 1 calc GR . . . .
H57C H 0.332730 0.533819 1.013122 0.181 Uiso 1 1 calc GR . . . .
C54 C 0.6881(6) 0.6122(7) 0.8548(8) 0.081(3) Uani 0.80(3) 1 d . U P A 1
H54A H 0.712300 0.614297 0.898783 0.122 Uiso 0.80(3) 1 calc GR . P A 1
H54B H 0.727649 0.619004 0.821057 0.122 Uiso 0.80(3) 1 calc GR . P A 1
H54C H 0.664313 0.570681 0.848463 0.122 Uiso 0.80(3) 1 calc GR . P A 1
C24 C 0.6476(4) 1.0092(3) 0.8211(3) 0.0828(18) Uani 1 1 d . U . . .
H24A H 0.594136 1.022343 0.811633 0.124 Uiso 1 1 calc GR . . . .
H24B H 0.681451 1.023657 0.785533 0.124 Uiso 1 1 calc GR . . . .
H24C H 0.664857 1.027595 0.863111 0.124 Uiso 1 1 calc GR . . . .
C11 C 0.1946(4) 0.9261(3) 0.7201(4) 0.098(2) Uani 1 1 d . . . . .
H11A H 0.250283 0.933566 0.726365 0.148 Uiso 1 1 calc GR . . . .
H11B H 0.166129 0.965325 0.728048 0.148 Uiso 1 1 calc GR . . . .
H11C H 0.184704 0.911768 0.674756 0.148 Uiso 1 1 calc GR . . . .
C53 C 0.6569(5) 0.7302(6) 0.8527(6) 0.071(2) Uani 0.80(3) 1 d . U P A 1
H53A H 0.614526 0.761072 0.852059 0.107 Uiso 0.80(3) 1 calc GR . P A 1
H53B H 0.690805 0.737626 0.814883 0.107 Uiso 0.80(3) 1 calc GR . P A 1
H53C H 0.686844 0.734742 0.893814 0.107 Uiso 0.80(3) 1 calc GR . P A 1
C2 C 0.3704(2) 0.72562(16) 0.75450(16) 0.0250(7) Uani 1 1 d . . . . .
C70 C 0.8956(5) 0.7503(4) 0.7111(5) 0.066(3) Uani 0.632(9) 1 d . U P B 1
C75 C 0.8661(7) 0.7421(6) 0.7742(7) 0.091(3) Uani 0.632(9) 1 d . U P B 1
H75 H 0.826858 0.769524 0.789900 0.110 Uiso 0.632(9) 1 calc R . P B 1
C73 C 0.9488(18) 0.6510(14) 0.7912(12) 0.112(5) Uani 0.632(9) 1 d . U P B 1
H73 H 0.961749 0.613137 0.813776 0.134 Uiso 0.632(9) 1 calc R . P B 1
C76 C 0.8650(10) 0.7985(7) 0.6635(8) 0.132(4) Uani 0.632(9) 1 d . U P B 1
H76A H 0.819592 0.781408 0.640163 0.198 Uiso 0.632(9) 1 calc GR . P B 1
H76B H 0.905277 0.809004 0.631453 0.198 Uiso 0.632(9) 1 calc GR . P B 1
H76C H 0.850131 0.836567 0.687705 0.198 Uiso 0.632(9) 1 calc GR . P B 1
C71 C 0.9587(7) 0.7122(6) 0.6909(6) 0.083(3) Uani 0.632(9) 1 d . U P B 1
H71 H 0.982130 0.719605 0.649324 0.100 Uiso 0.632(9) 1 calc R . P B 1
C74 C 0.8957(7) 0.6905(7) 0.8173(6) 0.100(4) Uani 0.632(9) 1 d . U P B 1
H74 H 0.878034 0.685540 0.861339 0.121 Uiso 0.632(9) 1 calc R . P B 1
C72 C 0.9858(8) 0.6656(6) 0.7300(9) 0.118(5) Uani 0.632(9) 1 d . U P B 1
H72 H 1.029873 0.642063 0.716882 0.142 Uiso 0.632(9) 1 calc R . P B 1
C176 C 0.965(3) 0.650(3) 0.7863(18) 0.108(6) Uiso 0.368(9) 1 d D U P B 2
H17A H 0.960897 0.609440 0.763032 0.162 Uiso 0.368(9) 1 calc GR . P B 2
H17B H 0.946593 0.644973 0.831627 0.162 Uiso 0.368(9) 1 calc GR . P B 2
H17C H 1.019470 0.663441 0.787204 0.162 Uiso 0.368(9) 1 calc GR . P B 2
C170 C 0.9188(9) 0.6965(6) 0.7524(7) 0.084(6) Uiso 0.368(9) 1 d . U P B 2
C171 C 0.9192(9) 0.6963(7) 0.6823(7) 0.098(5) Uiso 0.368(9) 1 d DG U P B 2
H171 H 0.939783 0.661249 0.659173 0.118 Uiso 0.368(9) 1 calc R . P B 2
C172 C 0.8888(12) 0.7486(8) 0.6467(6) 0.120(8) Uiso 0.368(9) 1 d G U P B 2
H172 H 0.889107 0.748469 0.599765 0.143 Uiso 0.368(9) 1 calc R . P B 2
C173 C 0.8580(12) 0.8011(7) 0.6812(9) 0.138(6) Uiso 0.368(9) 1 d G U P B 2
H173 H 0.837725 0.836014 0.657397 0.166 Uiso 0.368(9) 1 calc R . P B 2
C174 C 0.8576(11) 0.8012(7) 0.7513(9) 0.124(8) Uiso 0.368(9) 1 d G U P B 2
H174 H 0.837019 0.836338 0.774436 0.149 Uiso 0.368(9) 1 calc R . P B 2
C175 C 0.8880(10) 0.7490(8) 0.7869(6) 0.097(5) Uiso 0.368(9) 1 d DG U P B 2
H175 H 0.887695 0.749119 0.833845 0.116 Uiso 0.368(9) 1 calc R . P B 2
C45 C 0.5352(5) 0.4880(3) 0.8818(3) 0.107(3) Uani 1 1 d . . . . .
H45A H 0.582921 0.505776 0.900697 0.161 Uiso 1 1 calc GR . . . .
H45B H 0.543905 0.443725 0.870021 0.161 Uiso 1 1 calc GR . . . .
H45C H 0.493526 0.490696 0.914235 0.161 Uiso 1 1 calc GR . . . .
C153 C 0.663(3) 0.747(2) 0.837(3) 0.072(6) Uiso 0.20(3) 1 d . U P A 2
H15A H 0.631025 0.777330 0.861361 0.108 Uiso 0.20(3) 1 calc GR . P A 2
H15B H 0.662475 0.758035 0.789994 0.108 Uiso 0.20(3) 1 calc GR . P A 2
H15C H 0.716648 0.749233 0.853973 0.108 Uiso 0.20(3) 1 calc GR . P A 2
C154 C 0.705(3) 0.635(2) 0.833(2) 0.078(6) Uiso 0.20(3) 1 d . U P A 2
H15D H 0.741939 0.646090 0.868316 0.118 Uiso 0.20(3) 1 calc GR . P A 2
H15E H 0.723645 0.651294 0.790825 0.118 Uiso 0.20(3) 1 calc GR . P A 2
H15F H 0.699902 0.589059 0.830556 0.118 Uiso 0.20(3) 1 calc GR . 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
Mn1 C1 1.922(3) . ?
Mn1 C6 2.177(5) . ?
Mn1 C7 2.153(4) . ?
Mn1 C8 2.157(5) . ?
Mn1 C5 1.714(6) . ?
Mn1 C10 2.154(5) . ?
Mn1 C9 2.154(4) . ?
Mn1 C4 1.768(5) . ?
Al1 O1 1.748(2) . ?
Al1 O3 1.728(3) . ?
Al1 N0AA 1.878(3) . ?
Al1 N1 1.875(3) . ?
Al2 O2 1.778(3) . ?
Al2 N3 1.882(3) . ?
Al2 N2 1.876(3) . ?
Al2 C3 1.942(3) . ?
Al2 C2 2.289(4) . ?
O1 C1 1.353(4) . ?
O3 C3 1.364(4) . ?
O2 C2 1.418(4) . ?
N0AA C13 1.341(5) . ?
N0AA C29 1.459(4) . ?
N3 C58 1.462(4) . ?
N3 C42 1.333(5) . ?
N1 C17 1.465(4) . ?
N1 C15 1.343(5) . ?
N2 C46 1.463(5) . ?
N2 C44 1.340(5) . ?
C13 C14 1.400(5) . ?
C13 C12 1.499(5) . ?
C58 C63 1.391(5) . ?
C58 C59 1.412(5) . ?
C1 C2 1.454(5) . ?
C20 C21 1.368(6) . ?
C20 C19 1.370(6) . ?
C63 C62 1.405(5) . ?
C63 C67 1.512(5) . ?
C30 C29 1.405(5) . ?
C30 C31 1.396(5) . ?
C30 C35 1.519(6) . ?
C34 C29 1.410(5) . ?
C34 C33 1.398(5) . ?
C34 C38 1.519(5) . ?
C17 C18 1.395(5) . ?
C17 C22 1.405(5) . ?
C15 C16 1.506(5) . ?
C15 C14 1.401(5) . ?
C59 C60 1.377(6) . ?
C59 C64 1.520(6) . ?
C60 C61 1.393(6) . ?
C31 C32 1.364(6) . ?
C3 C2 1.386(5) . ?
C42 C41 1.507(5) . ?
C42 C43 1.399(6) . ?
C33 C32 1.370(6) . ?
C61 C62 1.372(6) . ?
C18 C19 1.396(6) . ?
C18 C23 1.519(6) . ?
O4 C4 1.165(6) . ?
C38 C39 1.521(6) . ?
C38 C40 1.518(6) . ?
C67 C69 1.541(6) . ?
C67 C68 1.523(6) . ?
C22 C21 1.397(5) . ?
C22 C26 1.509(5) . ?
C28 C26 1.523(6) . ?
C47 C46 1.409(6) . ?
C47 C48 1.398(6) . ?
C47 C52 1.512(7) . ?
C46 C51 1.390(6) . ?
O5 C5 1.186(6) . ?
C26 C27 1.527(6) . ?
C43 C44 1.383(6) . ?
C23 C25 1.517(7) . ?
C23 C24 1.526(8) . ?
C36 C35 1.521(7) . ?
C51 C50 1.405(6) . ?
C51 C55 1.512(7) . ?
C6 C7 1.382(7) . ?
C6 C10 1.423(7) . ?
C6 C11 1.495(8) . ?
C7 C8 1.434(7) . ?
C50 C49 1.365(7) . ?
C44 C45 1.520(6) . ?
C49 C48 1.368(7) . ?
C37 C35 1.530(6) . ?
C8 C9 1.415(7) . ?
C52 C54 1.545(11) . ?
C52 C53 1.469(13) . ?
C52 C153 1.85(5) . ?
C52 C154 1.54(4) . ?
C55 C56 1.569(9) . ?
C55 C57 1.527(8) . ?
C65 C64 1.523(6) . ?
C64 C66 1.530(6) . ?
C10 C9 1.398(8) . ?
C70 C75 1.363(14) . ?
C70 C76 1.466(14) . ?
C70 C71 1.389(14) . ?
C75 C74 1.455(16) . ?
C73 C74 1.32(3) . ?
C73 C72 1.40(3) . ?
C71 C72 1.320(17) . ?
C176 C170 1.41(6) . ?
C170 C171 1.3900 . ?
C170 C175 1.3900 . ?
C171 C172 1.3900 . ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 C175 1.3900 . ?

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
C1 Mn1 C6 102.37(16) . . ?
C1 Mn1 C7 90.90(16) . . ?
C1 Mn1 C8 115.22(17) . . ?
C1 Mn1 C10 139.62(19) . . ?
C1 Mn1 C9 152.91(18) . . ?
C7 Mn1 C6 37.21(19) . . ?
C7 Mn1 C8 38.88(19) . . ?
C7 Mn1 C10 62.92(18) . . ?
C7 Mn1 C9 63.97(18) . . ?
C8 Mn1 C6 64.3(2) . . ?
C5 Mn1 C1 96.88(18) . . ?
C5 Mn1 C6 158.3(2) . . ?
C5 Mn1 C7 133.6(3) . . ?
C5 Mn1 C8 98.4(2) . . ?
C5 Mn1 C10 123.5(2) . . ?
C5 Mn1 C9 94.0(2) . . ?
C5 Mn1 C4 85.4(3) . . ?
C10 Mn1 C6 38.35(19) . . ?
C10 Mn1 C8 63.6(2) . . ?
C10 Mn1 C9 37.9(2) . . ?
C9 Mn1 C6 64.2(2) . . ?
C9 Mn1 C8 38.3(2) . . ?
C4 Mn1 C1 94.17(17) . . ?
C4 Mn1 C6 103.0(3) . . ?
C4 Mn1 C7 139.7(3) . . ?
C4 Mn1 C8 149.5(2) . . ?
C4 Mn1 C10 88.9(2) . . ?
C4 Mn1 C9 111.4(2) . . ?
O1 Al1 N0AA 109.09(13) . . ?
O1 Al1 N1 109.35(13) . . ?
O3 Al1 O1 104.97(12) . . ?
O3 Al1 N0AA 117.35(13) . . ?
O3 Al1 N1 117.51(13) . . ?
N1 Al1 N0AA 98.35(13) . . ?
O2 Al2 N3 120.70(13) . . ?
O2 Al2 N2 118.36(15) . . ?
O2 Al2 C3 75.37(13) . . ?
O2 Al2 C2 38.28(11) . . ?
N3 Al2 C3 125.72(14) . . ?
N3 Al2 C2 134.96(13) . . ?
N2 Al2 N3 96.71(14) . . ?
N2 Al2 C3 121.76(15) . . ?
N2 Al2 C2 128.09(14) . . ?
C3 Al2 C2 37.12(13) . . ?
C1 O1 Al1 130.6(2) . . ?
C3 O3 Al1 116.3(2) . . ?
C2 O2 Al2 90.74(18) . . ?
C13 N0AA Al1 114.3(2) . . ?
C13 N0AA C29 119.2(3) . . ?
C29 N0AA Al1 126.2(2) . . ?
C58 N3 Al2 117.4(2) . . ?
C42 N3 Al2 124.3(3) . . ?
C42 N3 C58 118.3(3) . . ?
C17 N1 Al1 125.7(2) . . ?
C15 N1 Al1 114.2(2) . . ?
C15 N1 C17 119.0(3) . . ?
C46 N2 Al2 118.7(2) . . ?
C44 N2 Al2 123.6(3) . . ?
C44 N2 C46 117.6(3) . . ?
N0AA C13 C14 122.4(3) . . ?
N0AA C13 C12 120.5(3) . . ?
C14 C13 C12 117.1(3) . . ?
C63 C58 N3 119.5(3) . . ?
C63 C58 C59 122.5(3) . . ?
C59 C58 N3 118.1(3) . . ?
O1 C1 Mn1 118.9(2) . . ?
O1 C1 C2 110.4(3) . . ?
C2 C1 Mn1 130.7(3) . . ?
C21 C20 C19 119.9(4) . . ?
C58 C63 C62 117.5(3) . . ?
C58 C63 C67 123.1(3) . . ?
C62 C63 C67 119.5(3) . . ?
C29 C30 C35 123.8(3) . . ?
C31 C30 C29 117.7(4) . . ?
C31 C30 C35 118.6(4) . . ?
C29 C34 C38 123.7(3) . . ?
C33 C34 C29 117.7(4) . . ?
C33 C34 C38 118.6(3) . . ?
C30 C29 N0AA 119.1(3) . . ?
C30 C29 C34 121.0(3) . . ?
C34 C29 N0AA 119.9(3) . . ?
C18 C17 N1 119.1(3) . . ?
C18 C17 C22 121.6(3) . . ?
C22 C17 N1 119.3(3) . . ?
N1 C15 C16 120.3(3) . . ?
N1 C15 C14 122.2(3) . . ?
C14 C15 C16 117.5(3) . . ?
C58 C59 C64 121.9(3) . . ?
C60 C59 C58 117.6(4) . . ?
C60 C59 C64 120.4(4) . . ?
C59 C60 C61 121.1(4) . . ?
C32 C31 C30 122.4(4) . . ?
O3 C3 Al2 147.7(3) . . ?
O3 C3 C2 127.1(3) . . ?
C2 C3 Al2 85.1(2) . . ?
N3 C42 C41 120.9(3) . . ?
N3 C42 C43 122.5(4) . . ?
C43 C42 C41 116.5(4) . . ?
C32 C33 C34 122.0(4) . . ?
C62 C61 C60 120.3(4) . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 C23 122.2(4) . . ?
C19 C18 C23 120.2(4) . . ?
C31 C32 C33 119.3(4) . . ?
C61 C62 C63 120.9(4) . . ?
C34 C38 C39 111.8(3) . . ?
C40 C38 C34 110.5(3) . . ?
C40 C38 C39 110.5(4) . . ?
C63 C67 C69 112.4(3) . . ?
C63 C67 C68 110.6(4) . . ?
C68 C67 C69 112.1(4) . . ?
C17 C22 C26 123.7(3) . . ?
C21 C22 C17 117.8(4) . . ?
C21 C22 C26 118.5(4) . . ?
C13 C14 C15 128.0(3) . . ?
C46 C47 C52 122.0(4) . . ?
C48 C47 C46 116.8(4) . . ?
C48 C47 C52 121.1(4) . . ?
C47 C46 N2 116.9(4) . . ?
C51 C46 N2 120.4(4) . . ?
C51 C46 C47 122.7(4) . . ?
C20 C21 C22 121.4(4) . . ?
C20 C19 C18 121.8(4) . . ?
C22 C26 C28 110.4(3) . . ?
C22 C26 C27 112.0(4) . . ?
C28 C26 C27 110.7(4) . . ?
C44 C43 C42 127.3(4) . . ?
C18 C23 C24 112.8(4) . . ?
C25 C23 C18 112.5(4) . . ?
C25 C23 C24 109.4(5) . . ?
C46 C51 C50 116.9(4) . . ?
C46 C51 C55 123.0(4) . . ?
C50 C51 C55 120.1(4) . . ?
C7 C6 Mn1 70.5(3) . . ?
C7 C6 C10 106.5(5) . . ?
C7 C6 C11 126.9(5) . . ?
C10 C6 Mn1 69.9(3) . . ?
C10 C6 C11 126.5(5) . . ?
C11 C6 Mn1 128.1(4) . . ?
C6 C7 Mn1 72.3(3) . . ?
C6 C7 C8 109.8(4) . . ?
C8 C7 Mn1 70.7(3) . . ?
C49 C50 C51 121.4(5) . . ?
N2 C44 C43 123.4(4) . . ?
N2 C44 C45 120.0(4) . . ?
C43 C44 C45 116.6(4) . . ?
C50 C49 C48 120.6(4) . . ?
C7 C8 Mn1 70.4(2) . . ?
C9 C8 Mn1 70.7(3) . . ?
C9 C8 C7 106.4(5) . . ?
C49 C48 C47 121.3(5) . . ?
C47 C52 C54 107.9(8) . . ?
C47 C52 C153 119.0(16) . . ?
C47 C52 C154 133(2) . . ?
C53 C52 C47 111.7(6) . . ?
C53 C52 C54 112.6(7) . . ?
C154 C52 C153 92(3) . . ?
C51 C55 C56 110.5(4) . . ?
C51 C55 C57 116.5(5) . . ?
C57 C55 C56 106.2(5) . . ?
C59 C64 C65 113.1(4) . . ?
C59 C64 C66 111.5(4) . . ?
C65 C64 C66 111.4(4) . . ?
O5 C5 Mn1 168.7(5) . . ?
C6 C10 Mn1 71.7(3) . . ?
C9 C10 Mn1 71.1(3) . . ?
C9 C10 C6 109.4(5) . . ?
C8 C9 Mn1 70.9(2) . . ?
C10 C9 Mn1 71.1(3) . . ?
C10 C9 C8 107.8(5) . . ?
C30 C35 C36 110.6(4) . . ?
C30 C35 C37 111.5(4) . . ?
C36 C35 C37 109.9(4) . . ?
O4 C4 Mn1 173.6(4) . . ?
O2 C2 Al2 50.99(15) . . ?
O2 C2 C1 121.1(3) . . ?
C1 C2 Al2 170.9(3) . . ?
C3 C2 Al2 57.73(18) . . ?
C3 C2 O2 108.7(3) . . ?
C3 C2 C1 130.1(3) . . ?
C75 C70 C76 123.2(11) . . ?
C75 C70 C71 118.7(9) . . ?
C71 C70 C76 118.1(11) . . ?
C70 C75 C74 120.4(10) . . ?
C74 C73 C72 121(2) . . ?
C72 C71 C70 120.7(11) . . ?
C73 C74 C75 117.2(16) . . ?
C71 C72 C73 120.8(16) . . ?
C171 C170 C176 117.7(8) . . ?
C171 C170 C175 120.0 . . ?
C175 C170 C176 120.8(9) . . ?
C170 C171 C172 120.0 . . ?
C173 C172 C171 120.0 . . ?
C172 C173 C174 120.0 . . ?
C175 C174 C173 120.0 . . ?
C174 C175 C170 120.0 . . ?

_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 1.062
_oxdiff_exptl_absorpt_empirical_full_min 0.950
####################################################################### 
# 
# 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_4-Mo
_database_code_depnum_ccdc_archive 'CCDC 2095253'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H82 Al2 Mo N4 O9, C7 H8'
_chemical_formula_sum            'C74 H90 Al2 Mo N4 O9'
_chemical_formula_weight         1329.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C67 H82 Al2 N4 O9 Mo1'
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'
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/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                   15.5122(5)
_cell_length_b                   12.6927(3)
_cell_length_c                   36.0314(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.194(3)
_cell_angle_gamma                90
_cell_volume                     7052.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8734
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      73.1680
_cell_measurement_theta_min      4.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 13 0.0706
9 1 -13 0.1104
0 8 -3 0.2120
5 -1 18 0.1011
3 4 19 0.1011
-6 6 -9 0.1587
-5 -1 -19 0.0558
-5 0 -19 0.0579
-9 -2 13 0.0733
6 -7 -5 0.1523

_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.164
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
-9.0161 0.0282 13.0563 0.2350 0.8992 -0.3927
9.0192 0.9725 -13.0593 -0.2304 -0.9490 0.2823
0.0254 8.0074 -3.0269 -0.0885 -0.4287 -0.8754
4.9956 -1.0344 17.9980 0.9183 -0.1966 0.2587
3.0079 3.9765 18.9937 0.9146 -0.2648 -0.3756
-5.9854 6.0354 -8.9987 -0.5536 0.1232 -0.8756
-5.0012 -0.9662 -18.9931 -0.9692 0.2862 -0.0350
-4.9982 0.0345 -18.9961 -0.9646 0.2364 -0.1455
-9.0222 -1.9731 13.0622 0.2258 0.9988 -0.1718
5.9881 -7.0261 -5.0129 -0.0357 -0.2139 1.0249

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22491
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.565
_diffrn_reflns_theta_min         3.240
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  12.00   1.00    5.00    --  -42.36  57.00  30.00   83
  2  ω   -107.00 -18.00   1.00    5.00    --  -42.36 -38.00  30.00   89
  3  ω     34.00 131.00   1.00   20.00    --  105.13 -61.00-150.00   97
  4  ω     77.00 172.00   1.00   20.00    --  105.13  61.00   0.00   95
  5  ω     24.00  95.00   1.00   20.00    --  105.13 -95.00 120.00   71
  6  ω     23.00 101.00   1.00   20.00    --  105.13 -95.00-180.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0343907000
_diffrn_orient_matrix_UB_12      0.0046140000
_diffrn_orient_matrix_UB_13      0.0417398000
_diffrn_orient_matrix_UB_21      -0.0854688000
_diffrn_orient_matrix_UB_22      -0.0494992000
_diffrn_orient_matrix_UB_23      0.0099542000
_diffrn_orient_matrix_UB_31      0.0391111000
_diffrn_orient_matrix_UB_32      -0.1105173000
_diffrn_orient_matrix_UB_33      -0.0028326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10739
_reflns_number_total             13474
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0440
_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)+(0.0612P)²+1.5471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C50(H50), C33(H33), C65(H65), C62(H62), C21(H21), C36(H36), C53(H53)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C41(H41), C19(H19), C17(H17), C29(H29), C60(H60), C18(H18),
 C31(H31), C30(H30), C46(H46), C58(H58), C47(H47), C59(H59), C48(H48), C72(H72),
  C73(H73), C69(H69), C70(H70), C71(H71)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C), C14(H14A,H14B,H14C), C34(H34A,H34B,
 H34C), C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C64(H64A,H64B,H64C), C63(H63A,
 H63B,H63C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C),
 C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C67(H67A,H67B,H67C), C22(H22A,H22B,
 H22C), C37(H37A,H37B,H37C), C66(H66A,H66B,H66C), C38(H38A,H38B,H38C), C74(H74A,
 H74B,H74C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C)
;
_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
Al2 Al 0.73697(5) 0.48743(5) 0.35822(2) 0.02825(15) Uani 1 1 d . . . . .
Al1 Al 0.41136(5) 0.41424(5) 0.38987(2) 0.02712(15) Uani 1 1 d . . . . .
O1 O 0.41737(12) 0.43461(13) 0.34185(5) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.4464(3) 0.4227(3) 0.20502(8) 0.0534(8) Uani 1 1 d . . . . .
O3 O 0.52022(12) 0.41963(14) 0.40666(5) 0.0309(4) Uani 1 1 d . . . . .
O2 O 0.64018(12) 0.47689(14) 0.32786(5) 0.0330(4) Uani 1 1 d . . . . .
O4 O 0.69302(13) 0.42891(17) 0.43524(5) 0.0418(4) Uani 1 1 d . . . . .
N2 N 0.34554(15) 0.50881(16) 0.41465(6) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.48515(17) 0.44637(18) 0.32291(7) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.82907(15) 0.40558(17) 0.34465(6) 0.0332(5) Uani 1 1 d . . . . .
N1 N 0.35831(15) 0.28879(16) 0.40120(6) 0.0326(5) Uani 1 1 d . . . . .
C5 C 0.4500(2) 0.2798(3) 0.26424(9) 0.0516(8) Uani 1 1 d . . . . .
N4 N 0.78855(15) 0.62087(16) 0.35740(6) 0.0320(5) Uani 1 1 d . . . . .
C15 C 0.35568(18) 0.62179(19) 0.40889(7) 0.0324(5) Uani 1 1 d . . . . .
O5 O 0.4403(2) 0.1914(2) 0.26352(10) 0.0784(9) Uani 1 1 d . . . . .
C3 C 0.58215(16) 0.43989(17) 0.38458(6) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.56872(16) 0.45474(17) 0.34599(7) 0.0266(5) Uani 1 1 d . . . . .
C10 C 0.2532(2) 0.5552(3) 0.46412(10) 0.0508(8) Uani 1 1 d . . . . .
H10A H 0.287306 0.564291 0.487761 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.196537 0.530058 0.468108 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.248034 0.621386 0.451210 0.076 Uiso 1 1 calc GR . . . .
C43 C 0.8825(2) 0.7491(2) 0.32930(9) 0.0492(8) Uani 1 1 d . . . . .
H43A H 0.911759 0.775015 0.352331 0.074 Uiso 1 1 calc GR . . . .
H43B H 0.833825 0.793692 0.321562 0.074 Uiso 1 1 calc GR . . . .
H43C H 0.921783 0.749244 0.310463 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.4716(2) 0.6011(3) 0.25410(8) 0.0441(7) Uani 1 1 d . . . . .
C20 C 0.41694(19) 0.6782(2) 0.43261(7) 0.0360(6) Uani 1 1 d . . . . .
C56 C 0.76429(19) 0.70673(19) 0.38096(7) 0.0352(6) Uani 1 1 d . . . . .
O7 O 0.47339(19) 0.68904(18) 0.24890(7) 0.0621(6) Uani 1 1 d . . . . .
C11 C 0.29672(19) 0.4761(2) 0.44100(8) 0.0374(6) Uani 1 1 d . . . . .
C13 C 0.30908(19) 0.2817(2) 0.42956(8) 0.0369(6) Uani 1 1 d . . . . .
C24 C 0.4792(2) 0.6275(2) 0.46291(8) 0.0396(6) Uani 1 1 d . . . . .
H24 H 0.467434 0.551637 0.462871 0.048 Uiso 1 1 calc R . . . .
C6 C 0.3327(2) 0.4531(3) 0.25817(9) 0.0511(8) Uani 1 1 d . . . . .
C12 C 0.28349(19) 0.3699(2) 0.44856(8) 0.0399(6) Uani 1 1 d . . . . .
H12 H 0.253551 0.356174 0.469044 0.048 Uiso 1 1 calc R . . . .
C40 C 0.88589(19) 0.4489(2) 0.32345(8) 0.0389(6) Uani 1 1 d . . . . .
C44 C 0.8378(2) 0.2955(2) 0.35555(8) 0.0401(6) Uani 1 1 d . . . . .
C14 C 0.2792(2) 0.1758(3) 0.44174(9) 0.0520(8) Uani 1 1 d . . . . .
H14A H 0.225956 0.157240 0.427096 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.269894 0.178673 0.467638 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.322575 0.123875 0.438274 0.078 Uiso 1 1 calc GR . . . .
C45 C 0.7992(2) 0.2156(2) 0.33248(9) 0.0427(6) Uani 1 1 d . . . . .
C27 C 0.3684(2) 0.19753(19) 0.37784(7) 0.0382(6) Uani 1 1 d . . . . .
C34 C 0.6069(3) 0.1727(3) 0.39932(12) 0.0598(9) Uani 1 1 d . . . . .
H34A H 0.625611 0.106273 0.390280 0.090 Uiso 1 1 calc GR . . . .
H34B H 0.647636 0.196291 0.419563 0.090 Uiso 1 1 calc GR . . . .
H34C H 0.603533 0.223621 0.379514 0.090 Uiso 1 1 calc GR . . . .
C42 C 0.85110(19) 0.6381(2) 0.33487(7) 0.0363(6) Uani 1 1 d . . . . .
C50 C 0.7484(2) 0.2373(2) 0.29513(8) 0.0434(7) Uani 1 1 d . . . . .
H50 H 0.750888 0.313211 0.290321 0.052 Uiso 1 1 calc R . . . .
C4 C 0.67436(17) 0.44674(19) 0.40182(7) 0.0290(5) Uani 1 1 d . . . . .
C41 C 0.89032(19) 0.5566(2) 0.31685(8) 0.0395(6) Uani 1 1 d . . . . .
H41 H 0.923585 0.576881 0.298085 0.047 Uiso 1 1 calc R . . . .
C61 C 0.8145(2) 0.7240(2) 0.41551(8) 0.0431(7) Uani 1 1 d . . . . .
C32 C 0.2987(3) 0.1713(2) 0.35072(9) 0.0531(8) Uani 1 1 d . . . . .
C52 C 0.7856(3) 0.1799(3) 0.26316(11) 0.0656(10) Uani 1 1 d . . . . .
H52A H 0.846397 0.195068 0.263901 0.098 Uiso 1 1 calc GR . . . .
H52B H 0.756297 0.203170 0.239772 0.098 Uiso 1 1 calc GR . . . .
H52C H 0.777506 0.105378 0.265734 0.098 Uiso 1 1 calc GR . . . .
C51 C 0.6535(2) 0.2064(3) 0.29528(10) 0.0538(8) Uani 1 1 d . . . . .
H51A H 0.649844 0.133992 0.302604 0.081 Uiso 1 1 calc GR . . . .
H51B H 0.623791 0.215636 0.270710 0.081 Uiso 1 1 calc GR . . . .
H51C H 0.627103 0.250203 0.312610 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.4223(2) 0.7869(2) 0.42724(9) 0.0444(7) Uani 1 1 d . . . . .
H19 H 0.461821 0.825974 0.442896 0.053 Uiso 1 1 calc R . . . .
C64 C 0.6344(3) 0.8503(3) 0.30790(10) 0.0590(9) Uani 1 1 d . . . . .
H64A H 0.616278 0.911794 0.320505 0.088 Uiso 1 1 calc GR . . . .
H64B H 0.595540 0.838418 0.285688 0.088 Uiso 1 1 calc GR . . . .
H64C H 0.692084 0.860677 0.301309 0.088 Uiso 1 1 calc GR . . . .
C57 C 0.6925(2) 0.7703(2) 0.36968(8) 0.0411(6) Uani 1 1 d . . . . .
C63 C 0.5401(2) 0.7329(3) 0.34241(9) 0.0502(7) Uani 1 1 d . . . . .
H63A H 0.518319 0.793188 0.354475 0.075 Uiso 1 1 calc GR . . . .
H63B H 0.539957 0.672836 0.358610 0.075 Uiso 1 1 calc GR . . . .
H63C H 0.503982 0.718840 0.319613 0.075 Uiso 1 1 calc GR . . . .
C28 C 0.4459(2) 0.1412(2) 0.38131(8) 0.0443(7) Uani 1 1 d . . . . .
C8 C 0.5940(2) 0.4323(2) 0.25426(8) 0.0403(6) Uani 1 1 d . . . . .
C33 C 0.5174(2) 0.1598(2) 0.41304(9) 0.0450(7) Uani 1 1 d . . . . .
H33 H 0.503935 0.224917 0.425839 0.054 Uiso 1 1 calc R . . . .
C25 C 0.4685(3) 0.6702(3) 0.50182(9) 0.0559(8) Uani 1 1 d . . . . .
H25A H 0.478851 0.744824 0.502337 0.084 Uiso 1 1 calc GR . . . .
H25B H 0.509318 0.636256 0.519885 0.084 Uiso 1 1 calc GR . . . .
H25C H 0.410637 0.656483 0.507662 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.3132(2) 0.7795(2) 0.37537(9) 0.0507(8) Uani 1 1 d . . . . .
H17 H 0.279809 0.813932 0.356051 0.061 Uiso 1 1 calc R . . . .
C35 C 0.5188(3) 0.0690(3) 0.44132(10) 0.0530(8) Uani 1 1 d . . . . .
H35A H 0.532117 0.004269 0.429399 0.080 Uiso 1 1 calc GR . . . .
H35B H 0.462979 0.063307 0.450370 0.080 Uiso 1 1 calc GR . . . .
H35C H 0.562075 0.082722 0.461852 0.080 Uiso 1 1 calc GR . . . .
C39 C 0.9498(2) 0.3795(3) 0.30628(11) 0.0572(9) Uani 1 1 d . . . . .
H39A H 0.983034 0.340030 0.325558 0.086 Uiso 1 1 calc GR . . . .
H39B H 0.988002 0.422388 0.293435 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.919015 0.331752 0.288914 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.5733(2) 0.6434(3) 0.45490(9) 0.0525(8) Uani 1 1 d . . . . .
H26A H 0.579457 0.621853 0.429783 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.611016 0.601934 0.472008 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.588475 0.716505 0.457885 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.4557(3) 0.0607(2) 0.35570(10) 0.0602(10) Uani 1 1 d . . . . .
H29 H 0.507359 0.023036 0.357111 0.072 Uiso 1 1 calc R . . . .
C60 C 0.7917(3) 0.8074(3) 0.43743(10) 0.0553(8) Uani 1 1 d . . . . .
H60 H 0.824103 0.819524 0.460276 0.066 Uiso 1 1 calc R . . . .
C18 C 0.3707(2) 0.8375(2) 0.39937(9) 0.0506(8) Uani 1 1 d . . . . .
H18 H 0.374314 0.910153 0.396653 0.061 Uiso 1 1 calc R . . . .
C49 C 0.8830(3) 0.2712(3) 0.39063(10) 0.0612(10) Uani 1 1 d . . . . .
C31 C 0.3126(3) 0.0893(3) 0.32636(10) 0.0711(13) Uani 1 1 d . . . . .
H31 H 0.268018 0.070105 0.308258 0.085 Uiso 1 1 calc R . . . .
C30 C 0.3892(4) 0.0364(3) 0.32822(10) 0.0770(15) Uani 1 1 d . . . . .
H30 H 0.397021 -0.016270 0.310958 0.092 Uiso 1 1 calc R . . . .
C65 C 0.8905(3) 0.6551(3) 0.42986(10) 0.0584(9) Uani 1 1 d . . . . .
H65 H 0.894596 0.597589 0.411982 0.070 Uiso 1 1 calc R . . . .
C46 C 0.8088(3) 0.1109(3) 0.34426(11) 0.0585(9) Uani 1 1 d . . . . .
H46 H 0.784972 0.057272 0.328821 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2344(4) 0.6510(5) 0.31325(12) 0.0966(17) Uani 1 1 d . . . . .
H23A H 0.195370 0.607623 0.297368 0.145 Uiso 1 1 calc GR . . . .
H23B H 0.290998 0.648612 0.304863 0.145 Uiso 1 1 calc GR . . . .
H23C H 0.213638 0.722310 0.312347 0.145 Uiso 1 1 calc GR . . . .
C62 C 0.6330(2) 0.7548(2) 0.33368(8) 0.0447(7) Uani 1 1 d . . . . .
H62 H 0.653420 0.693355 0.320657 0.054 Uiso 1 1 calc R . . . .
C16 C 0.3039(2) 0.6705(2) 0.37943(8) 0.0416(6) Uani 1 1 d . . . . .
C21 C 0.2392(2) 0.6108(3) 0.35283(10) 0.0563(9) Uani 1 1 d . . . . .
H21 H 0.258457 0.537285 0.352619 0.068 Uiso 1 1 calc R . . . .
C67 C 0.8768(3) 0.6070(4) 0.46718(12) 0.0747(12) Uani 1 1 d . . . . .
H67A H 0.871602 0.662087 0.485064 0.112 Uiso 1 1 calc GR . . . .
H67B H 0.925418 0.563019 0.475542 0.112 Uiso 1 1 calc GR . . . .
H67C H 0.824837 0.565458 0.464625 0.112 Uiso 1 1 calc GR . . . .
C22 C 0.1498(3) 0.6116(5) 0.36627(17) 0.1018(18) Uani 1 1 d . . . . .
H22A H 0.128754 0.682667 0.366616 0.153 Uiso 1 1 calc GR . . . .
H22B H 0.153133 0.582543 0.390989 0.153 Uiso 1 1 calc GR . . . .
H22C H 0.110823 0.569979 0.349711 0.153 Uiso 1 1 calc GR . . . .
C58 C 0.6737(3) 0.8526(3) 0.39328(10) 0.0552(8) Uani 1 1 d . . . . .
H58 H 0.626222 0.895687 0.386304 0.066 Uiso 1 1 calc R . . . .
C47 C 0.8531(3) 0.0857(3) 0.37839(13) 0.0770(13) Uani 1 1 d . . . . .
H47 H 0.858293 0.015835 0.386099 0.092 Uiso 1 1 calc R . . . .
C36 C 0.2132(3) 0.2307(3) 0.34682(11) 0.0634(10) Uani 1 1 d . . . . .
H36 H 0.211565 0.274011 0.369241 0.076 Uiso 1 1 calc R . . . .
C37 C 0.2098(3) 0.3044(4) 0.31363(15) 0.0870(15) Uani 1 1 d . . . . .
H37A H 0.209020 0.263863 0.291091 0.131 Uiso 1 1 calc GR . . . .
H37B H 0.259927 0.349225 0.316129 0.131 Uiso 1 1 calc GR . . . .
H37C H 0.158333 0.346709 0.312625 0.131 Uiso 1 1 calc GR . . . .
C59 C 0.7237(3) 0.8717(3) 0.42662(11) 0.0625(10) Uani 1 1 d . . . . .
H59 H 0.710902 0.928130 0.441557 0.075 Uiso 1 1 calc R . . . .
C66 C 0.9779(3) 0.7166(5) 0.43337(15) 0.0913(15) Uani 1 1 d . . . . .
H66A H 0.989515 0.740871 0.409166 0.137 Uiso 1 1 calc GR . . . .
H66B H 1.023945 0.670989 0.443474 0.137 Uiso 1 1 calc GR . . . .
H66C H 0.974183 0.775958 0.449650 0.137 Uiso 1 1 calc GR . . . .
C38 C 0.1342(3) 0.1579(4) 0.34397(14) 0.0856(15) Uani 1 1 d . . . . .
H38A H 0.082513 0.199326 0.344342 0.128 Uiso 1 1 calc GR . . . .
H38B H 0.139217 0.110019 0.364703 0.128 Uiso 1 1 calc GR . . . .
H38C H 0.131298 0.118794 0.321069 0.128 Uiso 1 1 calc GR . . . .
C48 C 0.8894(4) 0.1647(3) 0.40079(13) 0.0816(14) Uani 1 1 d . . . . .
H48 H 0.919430 0.147006 0.423674 0.098 Uiso 1 1 calc R . . . .
O9 O 0.4384(3) 0.4078(3) 0.17350(7) 0.0871(11) Uani 1 1 d . . . . .
Mo1 Mo 0.46439(2) 0.44099(2) 0.26071(2) 0.03538(8) Uani 1 1 d . . . . .
O8 O 0.66208(17) 0.42764(17) 0.24543(7) 0.0515(5) Uani 1 1 d . . . . .
O6 O 0.25966(19) 0.4592(3) 0.25217(9) 0.0821(9) Uani 1 1 d . . . . .
C68 C 0.3102(4) 0.4022(4) 0.01722(14) 0.0825(13) Uani 1 1 d . . . . .
C72 C 0.3674(4) 0.4224(4) 0.08072(16) 0.0913(15) Uani 1 1 d . . . . .
H72 H 0.364386 0.404764 0.105595 0.110 Uiso 1 1 calc R . . . .
C73 C 0.3116(4) 0.3745(4) 0.05313(15) 0.0869(14) Uani 1 1 d . . . . .
H73 H 0.274340 0.321900 0.059712 0.104 Uiso 1 1 calc R . . . .
C69 C 0.3696(4) 0.4757(4) 0.00720(17) 0.0859(14) Uani 1 1 d . . . . .
H69 H 0.371612 0.493328 -0.017747 0.103 Uiso 1 1 calc R . . . .
C70 C 0.4256(4) 0.5221(5) 0.03454(19) 0.1008(17) Uani 1 1 d . . . . .
H70 H 0.464226 0.573344 0.028112 0.121 Uiso 1 1 calc R . . . .
C71 C 0.4250(4) 0.4929(5) 0.07218(18) 0.1040(19) Uani 1 1 d . . . . .
H71 H 0.464173 0.522423 0.090646 0.125 Uiso 1 1 calc R . . . .
C74 C 0.2490(5) 0.3516(6) -0.0109(2) 0.133(3) Uani 1 1 d . . . . .
H74A H 0.191231 0.374492 -0.007876 0.199 Uiso 1 1 calc GR . . . .
H74B H 0.252758 0.276528 -0.007953 0.199 Uiso 1 1 calc GR . . . .
H74C H 0.262931 0.370549 -0.035356 0.199 Uiso 1 1 calc GR . . . .
C55 C 1.0186(5) 0.3672(7) 0.41260(19) 0.150(3) Uani 1 1 d . . . . .
H55A H 1.043483 0.418011 0.430380 0.224 Uiso 1 1 calc GR . . . .
H55B H 1.024904 0.391338 0.387786 0.224 Uiso 1 1 calc GR . . . .
H55C H 1.047788 0.300945 0.416833 0.224 Uiso 1 1 calc GR . . . .
C53 C 0.9247(4) 0.3539(3) 0.41695(13) 0.0849(16) Uani 1 1 d . . . . .
H53 H 0.895979 0.421095 0.410293 0.102 Uiso 1 1 calc R . . . .
C54 C 0.9144(4) 0.3329(5) 0.45734(15) 0.108(2) Uani 1 1 d . . . . .
H54A H 0.948308 0.272451 0.465701 0.162 Uiso 1 1 calc GR . . . .
H54B H 0.854413 0.319629 0.460010 0.162 Uiso 1 1 calc GR . . . .
H54C H 0.933785 0.393052 0.472060 0.162 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
Al2 O2 1.765(2) . ?
Al2 N3 1.874(2) . ?
Al2 N4 1.875(2) . ?
Al2 C4 2.002(3) . ?
Al1 O1 1.7621(18) . ?
Al1 O3 1.732(2) . ?
Al1 N2 1.865(2) . ?
Al1 N1 1.858(2) . ?
O1 C1 1.322(3) . ?
C9 O9 1.145(4) . ?
C9 Mo1 2.009(3) . ?
O3 C3 1.337(3) . ?
O2 C2 1.375(3) . ?
O4 C4 1.229(3) . ?
N2 C15 1.460(3) . ?
N2 C11 1.343(3) . ?
C1 C2 1.466(4) . ?
C1 Mo1 2.231(2) . ?
N3 C40 1.345(4) . ?
N3 C44 1.454(3) . ?
N1 C13 1.343(3) . ?
N1 C27 1.450(3) . ?
C5 O5 1.132(4) . ?
C5 Mo1 2.063(3) . ?
N4 C56 1.456(3) . ?
N4 C42 1.348(3) . ?
C15 C20 1.404(4) . ?
C15 C16 1.403(4) . ?
C3 C2 1.396(3) . ?
C3 C4 1.499(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.509(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C42 1.511(4) . ?
C7 O7 1.132(4) . ?
C7 Mo1 2.051(3) . ?
C20 C24 1.521(4) . ?
C20 C19 1.396(4) . ?
C56 C61 1.412(4) . ?
C56 C57 1.400(4) . ?
C11 C12 1.395(4) . ?
C13 C12 1.392(4) . ?
C13 C14 1.503(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.529(4) . ?
C24 C26 1.532(5) . ?
C6 Mo1 2.041(4) . ?
C6 O6 1.133(4) . ?
C12 H12 0.9300 . ?
C40 C41 1.391(4) . ?
C40 C39 1.508(4) . ?
C44 C45 1.403(4) . ?
C44 C49 1.412(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C45 C50 1.510(4) . ?
C45 C46 1.399(4) . ?
C27 C32 1.417(4) . ?
C27 C28 1.392(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C33 1.532(5) . ?
C42 C41 1.395(4) . ?
C50 H50 0.9800 . ?
C50 C52 1.528(5) . ?
C50 C51 1.524(5) . ?
C41 H41 0.9300 . ?
C61 C60 1.389(4) . ?
C61 C65 1.513(5) . ?
C32 C31 1.393(5) . ?
C32 C36 1.519(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.374(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C62 1.529(4) . ?
C57 C62 1.521(4) . ?
C57 C58 1.397(4) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C62 1.533(5) . ?
C28 C33 1.523(5) . ?
C28 C29 1.396(4) . ?
C8 Mo1 2.052(3) . ?
C8 O8 1.137(4) . ?
C33 H33 0.9800 . ?
C33 C35 1.537(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C17 C16 1.401(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.385(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.358(6) . ?
C18 H18 0.9300 . ?
C49 C48 1.401(5) . ?
C49 C53 1.512(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.361(7) . ?
C30 H30 0.9300 . ?
C65 H65 0.9800 . ?
C65 C67 1.512(6) . ?
C65 C66 1.558(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C21 1.509(6) . ?
C62 H62 0.9800 . ?
C16 C21 1.515(5) . ?
C21 H21 0.9800 . ?
C21 C22 1.518(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.379(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.370(6) . ?
C36 H36 0.9800 . ?
C36 C37 1.515(6) . ?
C36 C38 1.529(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C59 H59 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C48 H48 0.9300 . ?
C68 C73 1.339(7) . ?
C68 C69 1.386(7) . ?
C68 C74 1.460(8) . ?
C72 H72 0.9300 . ?
C72 C73 1.387(8) . ?
C72 C71 1.324(8) . ?
C73 H73 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.374(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.407(9) . ?
C71 H71 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C53 1.491(9) . ?
C53 H53 0.9800 . ?
C53 C54 1.505(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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 Al2 N3 114.70(10) . . ?
O2 Al2 N4 113.25(10) . . ?
O2 Al2 C4 90.83(10) . . ?
N3 Al2 N4 99.09(10) . . ?
N3 Al2 C4 120.66(10) . . ?
N4 Al2 C4 119.31(10) . . ?
O1 Al1 N2 117.73(10) . . ?
O1 Al1 N1 114.40(9) . . ?
O3 Al1 O1 100.61(9) . . ?
O3 Al1 N2 111.77(10) . . ?
O3 Al1 N1 113.29(10) . . ?
N1 Al1 N2 99.68(10) . . ?
C1 O1 Al1 130.74(17) . . ?
O9 C9 Mo1 176.7(3) . . ?
C3 O3 Al1 122.40(16) . . ?
C2 O2 Al2 113.37(15) . . ?
C15 N2 Al1 119.43(16) . . ?
C11 N2 Al1 121.29(19) . . ?
C11 N2 C15 118.8(2) . . ?
O1 C1 C2 114.8(2) . . ?
O1 C1 Mo1 118.59(17) . . ?
C2 C1 Mo1 126.51(17) . . ?
C40 N3 Al2 119.11(19) . . ?
C40 N3 C44 119.9(2) . . ?
C44 N3 Al2 120.90(19) . . ?
C13 N1 Al1 121.75(18) . . ?
C13 N1 C27 119.6(2) . . ?
C27 N1 Al1 118.60(17) . . ?
O5 C5 Mo1 175.1(3) . . ?
C56 N4 Al2 121.97(16) . . ?
C42 N4 Al2 119.49(18) . . ?
C42 N4 C56 118.5(2) . . ?
C20 C15 N2 119.4(2) . . ?
C16 C15 N2 118.6(2) . . ?
C16 C15 C20 122.0(2) . . ?
O3 C3 C2 125.4(2) . . ?
O3 C3 C4 118.6(2) . . ?
C2 C3 C4 116.0(2) . . ?
O2 C2 C1 117.0(2) . . ?
O2 C2 C3 117.3(2) . . ?
C3 C2 C1 125.6(2) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
O7 C7 Mo1 176.8(3) . . ?
C15 C20 C24 123.8(2) . . ?
C19 C20 C15 117.8(3) . . ?
C19 C20 C24 118.4(3) . . ?
C61 C56 N4 118.5(3) . . ?
C57 C56 N4 120.7(3) . . ?
C57 C56 C61 120.8(3) . . ?
N2 C11 C10 120.3(3) . . ?
N2 C11 C12 122.9(3) . . ?
C12 C11 C10 116.8(2) . . ?
N1 C13 C12 122.4(2) . . ?
N1 C13 C14 120.0(3) . . ?
C12 C13 C14 117.5(3) . . ?
C20 C24 H24 108.1 . . ?
C20 C24 C25 112.6(3) . . ?
C20 C24 C26 110.7(2) . . ?
C25 C24 H24 108.1 . . ?
C25 C24 C26 109.0(3) . . ?
C26 C24 H24 108.1 . . ?
O6 C6 Mo1 171.6(3) . . ?
C11 C12 H12 115.6 . . ?
C13 C12 C11 128.7(3) . . ?
C13 C12 H12 115.6 . . ?
N3 C40 C41 123.1(2) . . ?
N3 C40 C39 119.6(3) . . ?
C41 C40 C39 117.2(3) . . ?
C45 C44 N3 120.9(3) . . ?
C45 C44 C49 120.8(3) . . ?
C49 C44 N3 118.3(3) . . ?
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 . . ?
C44 C45 C50 123.0(3) . . ?
C46 C45 C44 118.8(3) . . ?
C46 C45 C50 118.2(3) . . ?
C32 C27 N1 117.8(3) . . ?
C28 C27 N1 120.3(3) . . ?
C28 C27 C32 121.9(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
N4 C42 C43 119.6(2) . . ?
N4 C42 C41 122.5(2) . . ?
C41 C42 C43 117.8(2) . . ?
C45 C50 H50 108.1 . . ?
C45 C50 C52 112.4(3) . . ?
C45 C50 C51 111.2(3) . . ?
C52 C50 H50 108.1 . . ?
C51 C50 H50 108.1 . . ?
C51 C50 C52 108.9(3) . . ?
O4 C4 Al2 137.2(2) . . ?
O4 C4 C3 120.6(2) . . ?
C3 C4 Al2 102.23(15) . . ?
C40 C41 C42 128.1(2) . . ?
C40 C41 H41 115.9 . . ?
C42 C41 H41 115.9 . . ?
C56 C61 C65 123.2(3) . . ?
C60 C61 C56 118.0(3) . . ?
C60 C61 C65 118.9(3) . . ?
C27 C32 C36 122.7(3) . . ?
C31 C32 C27 116.9(4) . . ?
C31 C32 C36 120.3(3) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
C56 C57 C62 124.3(2) . . ?
C58 C57 C56 117.8(3) . . ?
C58 C57 C62 117.9(3) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C27 C28 C33 122.7(2) . . ?
C27 C28 C29 118.1(3) . . ?
C29 C28 C33 119.1(3) . . ?
O8 C8 Mo1 170.3(3) . . ?
C34 C33 H33 108.0 . . ?
C34 C33 C35 110.2(3) . . ?
C28 C33 C34 112.7(3) . . ?
C28 C33 H33 108.0 . . ?
C28 C33 C35 109.8(3) . . ?
C35 C33 H33 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C61 C60 H60 118.9 . . ?
C59 C60 C61 122.2(3) . . ?
C59 C60 H60 118.9 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C44 C49 C53 123.2(3) . . ?
C48 C49 C44 117.3(3) . . ?
C48 C49 C53 119.5(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 C32 122.1(4) . . ?
C30 C31 H31 119.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C61 C65 H65 108.0 . . ?
C61 C65 C66 112.2(3) . . ?
C67 C65 C61 111.0(3) . . ?
C67 C65 H65 108.0 . . ?
C67 C65 C66 109.5(3) . . ?
C66 C65 H65 108.0 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C64 C62 C63 110.1(3) . . ?
C64 C62 H62 108.3 . . ?
C57 C62 C64 111.6(3) . . ?
C57 C62 C63 110.2(3) . . ?
C57 C62 H62 108.3 . . ?
C63 C62 H62 108.3 . . ?
C15 C16 C21 123.0(3) . . ?
C17 C16 C15 117.2(3) . . ?
C17 C16 C21 119.8(3) . . ?
C23 C21 C16 113.0(4) . . ?
C23 C21 H21 107.4 . . ?
C23 C21 C22 110.2(4) . . ?
C16 C21 H21 107.4 . . ?
C16 C21 C22 111.2(3) . . ?
C22 C21 H21 107.4 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
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 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 C57 121.8(3) . . ?
C59 C58 H58 119.1 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(3) . . ?
C48 C47 H47 120.4 . . ?
C32 C36 H36 107.6 . . ?
C32 C36 C38 113.1(3) . . ?
C37 C36 C32 109.6(4) . . ?
C37 C36 H36 107.6 . . ?
C37 C36 C38 111.1(3) . . ?
C38 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C60 C59 C58 119.4(3) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C48 H48 118.7 . . ?
C47 C48 C49 122.7(4) . . ?
C47 C48 H48 118.7 . . ?
C9 Mo1 C1 175.10(11) . . ?
C9 Mo1 C5 86.72(13) . . ?
C9 Mo1 C7 90.12(13) . . ?
C9 Mo1 C6 86.20(15) . . ?
C9 Mo1 C8 84.99(14) . . ?
C5 Mo1 C1 88.46(11) . . ?
C7 Mo1 C1 94.73(10) . . ?
C7 Mo1 C5 175.87(13) . . ?
C7 Mo1 C8 88.48(12) . . ?
C6 Mo1 C1 94.47(11) . . ?
C6 Mo1 C5 87.85(15) . . ?
C6 Mo1 C7 89.29(14) . . ?
C6 Mo1 C8 170.91(12) . . ?
C8 Mo1 C1 94.50(10) . . ?
C8 Mo1 C5 93.89(13) . . ?
C73 C68 C69 119.1(5) . . ?
C73 C68 C74 119.7(6) . . ?
C69 C68 C74 121.1(5) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.0(6) . . ?
C68 C73 C72 121.4(5) . . ?
C68 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C68 C69 H69 120.4 . . ?
C70 C69 C68 119.2(6) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(6) . . ?
C71 C70 H70 119.7 . . ?
C72 C71 C70 118.5(6) . . ?
C72 C71 H71 120.8 . . ?
C70 C71 H71 120.8 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
C49 C53 H53 107.4 . . ?
C55 C53 C49 111.7(5) . . ?
C55 C53 H53 107.4 . . ?
C55 C53 C54 109.2(5) . . ?
C54 C53 C49 113.6(5) . . ?
C54 C53 H53 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Al2 O2 C2 C1 178.99(16) . . . . ?
Al2 O2 C2 C3 -2.4(3) . . . . ?
Al2 N3 C40 C41 12.8(4) . . . . ?
Al2 N3 C40 C39 -168.4(2) . . . . ?
Al2 N3 C44 C45 90.2(3) . . . . ?
Al2 N3 C44 C49 -87.2(4) . . . . ?
Al2 N4 C56 C61 95.3(3) . . . . ?
Al2 N4 C56 C57 -84.3(3) . . . . ?
Al2 N4 C42 C43 170.0(2) . . . . ?
Al2 N4 C42 C41 -11.6(4) . . . . ?
Al1 O1 C1 C2 -7.2(3) . . . . ?
Al1 O1 C1 Mo1 168.86(11) . . . . ?
Al1 O3 C3 C2 -2.7(3) . . . . ?
Al1 O3 C3 C4 177.88(16) . . . . ?
Al1 N2 C15 C20 -90.7(3) . . . . ?
Al1 N2 C15 C16 88.8(3) . . . . ?
Al1 N2 C11 C10 172.1(2) . . . . ?
Al1 N2 C11 C12 -7.8(4) . . . . ?
Al1 N1 C13 C12 10.2(4) . . . . ?
Al1 N1 C13 C14 -170.2(2) . . . . ?
Al1 N1 C27 C32 -101.2(3) . . . . ?
Al1 N1 C27 C28 76.3(3) . . . . ?
O1 Al1 O3 C3 2.68(19) . . . . ?
O1 Al1 N2 C15 -46.5(2) . . . . ?
O1 Al1 N2 C11 141.5(2) . . . . ?
O1 Al1 N1 C13 -145.0(2) . . . . ?
O1 Al1 N1 C27 32.9(2) . . . . ?
O1 C1 C2 O2 -174.10(19) . . . . ?
O1 C1 C2 C3 7.4(3) . . . . ?
O3 Al1 O1 C1 2.6(2) . . . . ?
O3 Al1 N2 C15 69.2(2) . . . . ?
O3 Al1 N2 C11 -102.8(2) . . . . ?
O3 Al1 N1 C13 100.5(2) . . . . ?
O3 Al1 N1 C27 -81.6(2) . . . . ?
O3 C3 C2 O2 178.8(2) . . . . ?
O3 C3 C2 C1 -2.7(4) . . . . ?
O3 C3 C4 Al2 -176.24(17) . . . . ?
O3 C3 C4 O4 3.6(3) . . . . ?
O2 Al2 N3 C40 93.0(2) . . . . ?
O2 Al2 N3 C44 -84.7(2) . . . . ?
O2 Al2 N4 C56 86.5(2) . . . . ?
O2 Al2 N4 C42 -94.6(2) . . . . ?
N2 Al1 O1 C1 124.3(2) . . . . ?
N2 Al1 O3 C3 -123.10(18) . . . . ?
N2 Al1 N1 C13 -18.4(2) . . . . ?
N2 Al1 N1 C27 159.5(2) . . . . ?
N2 C15 C20 C24 4.5(4) . . . . ?
N2 C15 C20 C19 -177.4(2) . . . . ?
N2 C15 C16 C17 178.0(3) . . . . ?
N2 C15 C16 C21 -1.2(4) . . . . ?
N2 C11 C12 C13 -6.3(5) . . . . ?
N3 Al2 O2 C2 128.69(16) . . . . ?
N3 Al2 N4 C56 -151.5(2) . . . . ?
N3 Al2 N4 C42 27.4(2) . . . . ?
N3 C40 C41 C42 12.2(5) . . . . ?
N3 C44 C45 C50 1.2(5) . . . . ?
N3 C44 C45 C46 -179.6(3) . . . . ?
N3 C44 C49 C48 179.0(4) . . . . ?
N3 C44 C49 C53 -1.5(6) . . . . ?
N1 Al1 O1 C1 -119.2(2) . . . . ?
N1 Al1 O3 C3 125.25(18) . . . . ?
N1 Al1 N2 C15 -170.8(2) . . . . ?
N1 Al1 N2 C11 17.2(2) . . . . ?
N1 C13 C12 C11 5.1(5) . . . . ?
N1 C27 C32 C31 174.4(3) . . . . ?
N1 C27 C32 C36 -3.5(4) . . . . ?
N1 C27 C28 C33 10.0(4) . . . . ?
N1 C27 C28 C29 -173.6(3) . . . . ?
N4 Al2 O2 C2 -118.54(16) . . . . ?
N4 Al2 N3 C40 -27.9(2) . . . . ?
N4 Al2 N3 C44 154.4(2) . . . . ?
N4 C56 C61 C60 178.8(3) . . . . ?
N4 C56 C61 C65 -2.2(4) . . . . ?
N4 C56 C57 C62 2.0(4) . . . . ?
N4 C56 C57 C58 -178.8(3) . . . . ?
N4 C42 C41 C40 -12.9(5) . . . . ?
C15 N2 C11 C10 0.1(4) . . . . ?
C15 N2 C11 C12 -179.8(3) . . . . ?
C15 C20 C24 C25 -120.7(3) . . . . ?
C15 C20 C24 C26 116.9(3) . . . . ?
C15 C20 C19 C18 -1.0(4) . . . . ?
C15 C16 C21 C23 -143.1(4) . . . . ?
C15 C16 C21 C22 92.4(4) . . . . ?
C2 C3 C4 Al2 4.3(2) . . . . ?
C2 C3 C4 O4 -175.9(2) . . . . ?
C10 C11 C12 C13 173.7(3) . . . . ?
C43 C42 C41 C40 165.6(3) . . . . ?
C20 C15 C16 C17 -2.5(4) . . . . ?
C20 C15 C16 C21 178.3(3) . . . . ?
C20 C19 C18 C17 -1.6(5) . . . . ?
C56 N4 C42 C43 -11.1(4) . . . . ?
C56 N4 C42 C41 167.3(3) . . . . ?
C56 C61 C60 C59 -0.2(5) . . . . ?
C56 C61 C65 C67 -121.5(3) . . . . ?
C56 C61 C65 C66 115.6(4) . . . . ?
C56 C57 C62 C64 -118.2(3) . . . . ?
C56 C57 C62 C63 119.1(3) . . . . ?
C56 C57 C58 C59 0.1(5) . . . . ?
C11 N2 C15 C20 81.5(3) . . . . ?
C11 N2 C15 C16 -99.0(3) . . . . ?
C13 N1 C27 C32 76.8(3) . . . . ?
C13 N1 C27 C28 -105.8(3) . . . . ?
C24 C20 C19 C18 177.2(3) . . . . ?
C40 N3 C44 C45 -87.4(4) . . . . ?
C40 N3 C44 C49 95.1(4) . . . . ?
C44 N3 C40 C41 -169.5(3) . . . . ?
C44 N3 C40 C39 9.3(4) . . . . ?
C44 C45 C50 C52 122.1(3) . . . . ?
C44 C45 C50 C51 -115.6(3) . . . . ?
C44 C45 C46 C47 1.9(6) . . . . ?
C44 C49 C48 C47 -0.6(8) . . . . ?
C44 C49 C53 C55 -95.6(6) . . . . ?
C44 C49 C53 C54 140.4(5) . . . . ?
C14 C13 C12 C11 -174.6(3) . . . . ?
C45 C44 C49 C48 1.5(6) . . . . ?
C45 C44 C49 C53 -179.0(4) . . . . ?
C45 C46 C47 C48 -1.1(8) . . . . ?
C27 N1 C13 C12 -167.7(3) . . . . ?
C27 N1 C13 C14 12.0(4) . . . . ?
C27 C32 C31 C30 -0.1(5) . . . . ?
C27 C32 C36 C37 102.9(4) . . . . ?
C27 C32 C36 C38 -132.5(4) . . . . ?
C27 C28 C33 C34 -131.2(3) . . . . ?
C27 C28 C33 C35 105.5(3) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C42 N4 C56 C61 -83.5(3) . . . . ?
C42 N4 C56 C57 96.8(3) . . . . ?
C50 C45 C46 C47 -178.8(4) . . . . ?
C4 Al2 O2 C2 4.08(17) . . . . ?
C4 Al2 N3 C40 -160.1(2) . . . . ?
C4 Al2 N3 C44 22.3(3) . . . . ?
C4 Al2 N4 C56 -18.5(3) . . . . ?
C4 Al2 N4 C42 160.4(2) . . . . ?
C4 C3 C2 O2 -1.8(3) . . . . ?
C4 C3 C2 C1 176.7(2) . . . . ?
C61 C56 C57 C62 -177.7(3) . . . . ?
C61 C56 C57 C58 1.6(4) . . . . ?
C61 C60 C59 C58 1.8(6) . . . . ?
C32 C27 C28 C33 -172.7(3) . . . . ?
C32 C27 C28 C29 3.7(4) . . . . ?
C32 C31 C30 C29 2.3(6) . . . . ?
C19 C20 C24 C25 61.2(4) . . . . ?
C19 C20 C24 C26 -61.2(3) . . . . ?
C57 C56 C61 C60 -1.5(4) . . . . ?
C57 C56 C61 C65 177.4(3) . . . . ?
C57 C58 C59 C60 -1.8(6) . . . . ?
C28 C27 C32 C31 -3.0(4) . . . . ?
C28 C27 C32 C36 179.1(3) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C33 C28 C29 C30 175.1(3) . . . . ?
C17 C16 C21 C23 37.8(5) . . . . ?
C17 C16 C21 C22 -86.8(5) . . . . ?
C39 C40 C41 C42 -166.6(3) . . . . ?
C29 C28 C33 C34 52.5(4) . . . . ?
C29 C28 C33 C35 -70.8(4) . . . . ?
C60 C61 C65 C67 57.4(4) . . . . ?
C60 C61 C65 C66 -65.4(4) . . . . ?
C18 C17 C16 C15 -0.1(5) . . . . ?
C18 C17 C16 C21 179.1(3) . . . . ?
C49 C44 C45 C50 178.6(3) . . . . ?
C49 C44 C45 C46 -2.2(5) . . . . ?
C31 C32 C36 C37 -75.0(4) . . . . ?
C31 C32 C36 C38 49.6(5) . . . . ?
C65 C61 C60 C59 -179.2(4) . . . . ?
C46 C45 C50 C52 -57.2(4) . . . . ?
C46 C45 C50 C51 65.2(4) . . . . ?
C46 C47 C48 C49 0.4(9) . . . . ?
C62 C57 C58 C59 179.4(3) . . . . ?
C16 C15 C20 C24 -175.0(3) . . . . ?
C16 C15 C20 C19 3.1(4) . . . . ?
C16 C17 C18 C19 2.2(5) . . . . ?
C58 C57 C62 C64 62.6(4) . . . . ?
C58 C57 C62 C63 -60.1(4) . . . . ?
C36 C32 C31 C30 177.9(4) . . . . ?
C48 C49 C53 C55 83.9(7) . . . . ?
C48 C49 C53 C54 -40.2(7) . . . . ?
Mo1 C1 C2 O2 10.2(3) . . . . ?
Mo1 C1 C2 C3 -168.26(18) . . . . ?
C68 C69 C70 C71 2.3(9) . . . . ?
C73 C68 C69 C70 -3.2(8) . . . . ?
C73 C72 C71 C70 3.1(10) . . . . ?
C69 C68 C73 C72 4.1(9) . . . . ?
C69 C70 C71 C72 -2.2(10) . . . . ?
C71 C72 C73 C68 -4.1(9) . . . . ?
C74 C68 C73 C72 -178.6(6) . . . . ?
C74 C68 C69 C70 179.5(6) . . . . ?
C53 C49 C48 C47 179.9(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 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_3-Co
_database_code_depnum_ccdc_archive 'CCDC 2095254'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2018-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H87 Al2 Co N4 O4, 1.5(C7 H8), 0.5(C5 H12)'
_chemical_formula_sum            'C80 H105 Al2 Co N4 O4'
_chemical_formula_weight         1299.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H34 N2 O7 Al Co2'
_chemical_oxdiff_usercomment     RK169
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'
Co Co 0.3494 0.9721 '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                   13.0460(2)
_cell_length_b                   25.0267(5)
_cell_length_c                   22.6264(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.9581(19)
_cell_angle_gamma                90
_cell_volume                     7333.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      26.3870
_cell_measurement_theta_min      2.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 23 24 0.1161
11 -14 19 0.1554
-11 11 -21 0.0632
16 4 -18 0.0617
17 -12 -7 0.1142
-10 -18 24 0.1448
-16 17 2 0.0660
4 24 -23 0.0538
9 -26 -17 0.1559
-6 6 -28 0.0674
-4 -34 -2 0.1993
-14 -18 -10 0.1686

_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.206
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
1.0092 22.9910 23.9812 0.2358 0.9654 0.1541
10.9957 -13.9900 18.9880 0.1142 0.4119 -0.8857
-10.9967 10.9915 -20.9861 -0.1272 -0.5101 0.8482
15.9869 3.9840 -18.0057 -0.9468 0.0376 -0.2897
16.9862 -12.0022 -7.0060 -0.6244 0.0124 -0.7683
-9.9914 -17.9755 24.0031 0.9791 -0.0238 -0.2714
-15.9871 16.9968 2.0057 0.4472 -0.0092 0.8885
3.9962 23.9746 -23.0010 -0.8031 0.0190 0.5943
8.9861 -25.9917 -16.9909 -0.4198 -0.6406 -0.6498
-6.0022 5.9904 -27.9852 -0.3952 -0.6415 0.6483
-4.0040 -33.9753 -1.9849 0.3987 -0.7488 -0.5134
-13.9972 -17.9838 -9.9790 0.4487 -0.8605 0.2530

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25416
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  81.00   1.00   36.88    --   14.27   0.00-150.00   97
  2  ω      4.00  67.00   1.00   36.88    --   14.27  19.00 -90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0348329000
_diffrn_orient_matrix_UB_12      -0.0087803000
_diffrn_orient_matrix_UB_13      0.0197142000
_diffrn_orient_matrix_UB_21      0.0225698000
_diffrn_orient_matrix_UB_22      0.0180964000
_diffrn_orient_matrix_UB_23      0.0219558000
_diffrn_orient_matrix_UB_31      -0.0357437000
_diffrn_orient_matrix_UB_32      0.0199800000
_diffrn_orient_matrix_UB_33      -0.0112240000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10344
_reflns_number_total             14683
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.638
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         14683
_refine_ls_number_restraints     610
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.033
_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)+(0.0600P)²+3.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C181-C175
 1.5 with sigma of 0.02
 C186-C185 \\sim C184-C183
 with sigma of 0.02
 C185-C184 \\sim C183-C182
 with sigma of 0.02
 C176-C181 \\sim C181-C180
 with sigma of 0.02
 C80-C81 \\sim C81-C76
 with sigma of 0.02
3. Restrained planarity
 C181, C178, C179, C177, C180, C176, C175
 with sigma of 0.1
 C78, C81, C80, C75, C79, C76, C77
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01
5. Others
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=
 Sof(C80)=Sof(H80)=Sof(C75)=Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77)=0.5*(1-FVAR(2))
 Sof(C178)=Sof(H172)=Sof(C177)=Sof(H171)=Sof(C176)=Sof(H170)=Sof(C175)=
 Sof(C180)=Sof(H174)=Sof(C179)=Sof(H173)=Sof(C181)=Sof(H3AA)=Sof(H3AB)=
 Sof(H3AC)=0.5*FVAR(2)
 Sof(C186)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C185)=Sof(H18D)=Sof(H18E)=
 Sof(C184)=Sof(H18F)=Sof(H18G)=Sof(C183)=Sof(H18H)=Sof(H18I)=Sof(C182)=
 Sof(H18J)=Sof(H18K)=Sof(H18L)=0.5*(1-FVAR(3))
 Sof(C82)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C84)=Sof(H78A)=Sof(H78B)=Sof(C83)=
 Sof(H79A)=Sof(H79B)=Sof(C85)=Sof(H77A)=Sof(H77B)=Sof(C86)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=0.5*FVAR(3)
 Sof(C165)=Sof(H165)=Sof(C166)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C167)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(3)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C65)=Sof(H65)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=FVAR(3)
 Sof(H21A)=Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C123)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(4)
 Sof(H21)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C53(H53), C36(H36), C21(H21), C21(H21A), C62(H62), C33(H33), C24(H24),
 C65(H65), C50(H50), C165(H165)
6.b Secondary CH2 refined with riding coordinates:
 C84(H78A,H78B), C83(H79A,H79B), C85(H77A,H77B), C185(H18D,H18E), C184(H18F,
 H18G), C183(H18H,H18I)
6.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C60(H60), C30(H30), C12(H12), C29(H29), C48(H48), C46(H46),
 C47(H47), C59(H59), C73(H73), C18(H18), C31(H31), C17(H17), C8(H8), C7(H7),
 C19(H19), C58(H58), C69(H69), C70(H70), C6(H6), C72(H72), C5(H5), C71(H71),
 C9(H9), C178(H172), C177(H171), C176(H170), C180(H174), C179(H173), C78(H78),
 C79(H79), C80(H80), C76(H76), C77(H77)
6.d Fitted hexagon refined as free rotating group:
 C178(C177,C176,C175,C180,C179), C78(C79,C80,C75,C76,C77)
6.e Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C10(H10A,H10B,H10C), C37(H37A,H37B,H37C), C54(H54A,H54B,
 H54C), C63(H63A,H63B,H63C), C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C),
 C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C34(H34A,H34B,
 H34C), C23(H23A,H23B,H23C), C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C74(H74A,
 H74B,H74C), C22(H22A,H22B,H22C), C67(H67A,H67B,H67C), C82(H80A,H80B,H80C),
 C181(H3AA,H3AB,H3AC), C81(H81A,H81B,H81C), C86(H76A,H76B,H76C), C186(H18A,H18B,
 H18C), C182(H18J,H18K,H18L), C166(H16A,H16B,H16C), C167(H16D,H16E,H16F),
 C122(H12A,H12B,H12C), C123(H12D,H12E,H12F)
;
_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
Co1 Co 0.67368(3) 0.49814(2) 0.26426(2) 0.03304(11) Uani 1 1 d . U . . .
Al2 Al 0.93608(5) 0.37633(3) 0.36865(3) 0.02377(16) Uani 1 1 d . U . . .
Al1 Al 0.83669(5) 0.37703(3) 0.16781(3) 0.02213(15) Uani 1 1 d . U . . .
O1 O 0.75761(12) 0.42446(6) 0.19520(7) 0.0265(4) Uani 1 1 d . U . . .
O3 O 0.91138(12) 0.35080(6) 0.22900(7) 0.0254(4) Uani 1 1 d . U . . .
O2 O 0.84724(12) 0.42934(6) 0.35309(7) 0.0281(4) Uani 1 1 d . U . . .
N3 N 1.06546(14) 0.39279(7) 0.41019(8) 0.0246(4) Uani 1 1 d . U . . .
O4 O 0.73154(16) 0.52260(9) 0.38748(10) 0.0551(6) Uani 1 1 d . U . . .
N1 N 0.75407(14) 0.32920(8) 0.11934(8) 0.0261(4) Uani 1 1 d . U . . .
N4 N 0.89722(15) 0.32422(7) 0.42116(8) 0.0268(4) Uani 1 1 d . U . . .
N2 N 0.90550(14) 0.40876(8) 0.10833(8) 0.0255(4) Uani 1 1 d . U . . .
C40 C 1.09737(18) 0.37549(9) 0.46545(10) 0.0283(5) Uani 1 1 d . U . . .
C2 C 0.83488(17) 0.41580(9) 0.29219(10) 0.0226(5) Uani 1 1 d . U . . .
C41 C 1.04018(19) 0.34048(9) 0.49607(11) 0.0302(5) Uani 1 1 d . U . . .
H41 H 1.066858 0.333070 0.535208 0.036 Uiso 1 1 calc R . . . .
C1 C 0.75993(17) 0.44391(9) 0.25112(10) 0.0239(5) Uani 1 1 d . U . . .
C53 C 1.06749(19) 0.51065(10) 0.42404(12) 0.0350(6) Uani 1 1 d . U . . .
H53 H 1.033426 0.484067 0.446790 0.042 Uiso 1 1 calc R . . . .
C32 C 0.6247(2) 0.27883(11) 0.16811(11) 0.0359(6) Uani 1 1 d . U . . .
C36 C 0.5690(2) 0.32932(11) 0.18236(12) 0.0398(6) Uani 1 1 d . U . . .
H36 H 0.600349 0.359241 0.163150 0.048 Uiso 1 1 calc R . . . .
C27 C 0.71526(19) 0.27903(10) 0.14043(11) 0.0311(6) Uani 1 1 d . U . . .
C3 C 0.90047(17) 0.37426(9) 0.28264(10) 0.0226(5) Uani 1 1 d . U . . .
C42 C 0.94800(19) 0.31517(9) 0.47538(11) 0.0292(5) Uani 1 1 d . U . . .
C11 C 0.71655(19) 0.34651(11) 0.06501(11) 0.0340(6) Uani 1 1 d . U . . .
C55 C 0.9841(2) 0.54547(12) 0.39044(14) 0.0485(7) Uani 1 1 d . U . . .
H55A H 0.943999 0.562075 0.418249 0.073 Uiso 1 1 calc GR . . . .
H55B H 0.939883 0.523743 0.363215 0.073 Uiso 1 1 calc GR . . . .
H55C H 1.015789 0.572539 0.368690 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.6266(2) 0.31834(13) 0.03067(13) 0.0527(8) Uani 1 1 d . U . . .
H10A H 0.641636 0.280908 0.028377 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.614358 0.332950 -0.008788 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.566173 0.323176 0.050481 0.079 Uiso 1 1 calc GR . . . .
C44 C 1.13244(17) 0.42501(10) 0.37811(10) 0.0276(5) Uani 1 1 d . U . . .
C37 C 0.5837(2) 0.33936(12) 0.24951(13) 0.0489(7) Uani 1 1 d . U . . .
H37A H 0.547632 0.312445 0.269078 0.073 Uiso 1 1 calc GR . . . .
H37B H 0.556817 0.373941 0.257632 0.073 Uiso 1 1 calc GR . . . .
H37C H 0.655936 0.337983 0.263985 0.073 Uiso 1 1 calc GR . . . .
C54 C 1.1382(2) 0.54465(11) 0.46831(13) 0.0455(7) Uani 1 1 d . U . . .
H54A H 1.169824 0.572161 0.447168 0.068 Uiso 1 1 calc GR . . . .
H54B H 1.190747 0.522385 0.488952 0.068 Uiso 1 1 calc GR . . . .
H54C H 1.098118 0.560667 0.496515 0.068 Uiso 1 1 calc GR . . . .
C49 C 1.12922(18) 0.48088(10) 0.38142(11) 0.0317(5) Uani 1 1 d . U . . .
C21 C 1.0760(2) 0.34378(11) 0.07603(13) 0.0427(7) Uani 1 1 d . U . . .
H21 H 1.001485 0.337308 0.068102 0.051 Uiso 0.714(17) 1 calc R . P A 1
H21A H 1.009116 0.330577 0.085460 0.051 Uiso 0.286(17) 1 calc R . P A 2
C62 C 0.6885(2) 0.35413(11) 0.44753(12) 0.0404(6) Uani 1 1 d . U . . .
H62 H 0.754879 0.371137 0.460972 0.048 Uiso 1 1 calc R . . . .
C63 C 0.6238(2) 0.39374(12) 0.40756(14) 0.0498(8) Uani 1 1 d . U . . .
H63A H 0.658970 0.402395 0.373919 0.075 Uiso 1 1 calc GR . . . .
H63B H 0.613719 0.425684 0.429632 0.075 Uiso 1 1 calc GR . . . .
H63C H 0.557970 0.378070 0.393976 0.075 Uiso 1 1 calc GR . . . .
C15 C 1.00972(18) 0.43005(10) 0.11955(10) 0.0295(5) Uani 1 1 d . U . . .
C39 C 1.20026(19) 0.39433(11) 0.49555(11) 0.0359(6) Uani 1 1 d . U . . .
H39A H 1.253725 0.383785 0.472310 0.054 Uiso 1 1 calc GR . . . .
H39B H 1.213034 0.378668 0.534476 0.054 Uiso 1 1 calc GR . . . .
H39C H 1.199623 0.432554 0.499056 0.054 Uiso 1 1 calc GR . . . .
C43 C 0.9049(2) 0.27593(11) 0.51659(12) 0.0400(6) Uani 1 1 d . U . . .
H43A H 0.839620 0.288700 0.526383 0.060 Uiso 1 1 calc GR . . . .
H43B H 0.952083 0.272299 0.552356 0.060 Uiso 1 1 calc GR . . . .
H43C H 0.895488 0.241833 0.497259 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.8720(2) 0.23327(11) 0.10558(14) 0.0472(7) Uani 1 1 d . U . . .
H33 H 0.909554 0.265105 0.121419 0.057 Uiso 1 1 calc R . . . .
C24 C 0.9401(2) 0.51501(10) 0.16429(12) 0.0387(6) Uani 1 1 d . U . . .
H24 H 0.876806 0.493545 0.159554 0.046 Uiso 1 1 calc R . . . .
C60 C 0.6285(2) 0.27030(12) 0.39268(13) 0.0469(7) Uani 1 1 d . U . . .
H60 H 0.562284 0.277991 0.401437 0.056 Uiso 1 1 calc R . . . .
C30 C 0.6398(3) 0.18284(12) 0.17627(13) 0.0502(8) Uani 1 1 d . U . . .
H30 H 0.613272 0.150358 0.187363 0.060 Uiso 1 1 calc R . . . .
C56 C 0.8084(2) 0.29102(9) 0.40029(11) 0.0327(6) Uani 1 1 d . U . . .
C13 C 0.85170(19) 0.41567(10) 0.05480(11) 0.0318(6) Uani 1 1 d . U . . .
C61 C 0.7098(2) 0.30421(10) 0.41342(12) 0.0344(6) Uani 1 1 d . U . . .
C28 C 0.7703(2) 0.23197(10) 0.13219(12) 0.0380(6) Uani 1 1 d . U . . .
C64 C 0.6348(3) 0.34192(15) 0.50280(15) 0.0631(9) Uani 1 1 d . U . . .
H64A H 0.632170 0.373806 0.526155 0.095 Uiso 1 1 calc GR . . . .
H64B H 0.672892 0.314870 0.526203 0.095 Uiso 1 1 calc GR . . . .
H64C H 0.565929 0.329463 0.490585 0.095 Uiso 1 1 calc GR . . . .
C57 C 0.8253(2) 0.24626(11) 0.36519(15) 0.0503(8) Uani 1 1 d . U . . .
C16 C 1.09175(19) 0.39894(11) 0.10381(11) 0.0357(6) Uani 1 1 d . U . . .
C12 C 0.7582(2) 0.38985(11) 0.03762(11) 0.0364(6) Uani 1 1 d . U . . .
H12 H 0.718876 0.403180 0.003798 0.044 Uiso 1 1 calc R . . . .
C29 C 0.7300(2) 0.18402(11) 0.15071(12) 0.0461(7) Uani 1 1 d . U . . .
H29 H 0.764904 0.152254 0.145661 0.055 Uiso 1 1 calc R . . . .
C66 C 0.9416(7) 0.2220(4) 0.2894(4) 0.0594(18) Uani 0.647(8) 1 d . U P B 1
H66A H 0.896437 0.194775 0.271212 0.089 Uiso 0.647(8) 1 calc GR . P B 1
H66B H 1.011958 0.212481 0.286022 0.089 Uiso 0.647(8) 1 calc GR . P B 1
H66C H 0.925746 0.255469 0.269755 0.089 Uiso 0.647(8) 1 calc GR . P B 1
C48 C 1.1862(2) 0.51015(12) 0.34470(13) 0.0416(7) Uani 1 1 d . U . . .
H48 H 1.184924 0.547276 0.346274 0.050 Uiso 1 1 calc R . . . .
C46 C 1.2495(2) 0.43053(13) 0.30470(13) 0.0478(7) Uani 1 1 d . U . . .
H46 H 1.290282 0.414096 0.279017 0.057 Uiso 1 1 calc R . . . .
C4 C 0.7151(2) 0.50837(10) 0.33847(14) 0.0390(7) Uani 1 1 d . U . . .
C25 C 0.9207(3) 0.56460(13) 0.12514(16) 0.0619(9) Uani 1 1 d . U . . .
H25A H 0.865104 0.584953 0.138015 0.093 Uiso 1 1 calc GR . . . .
H25B H 0.902738 0.553900 0.084459 0.093 Uiso 1 1 calc GR . . . .
H25C H 0.982061 0.586099 0.128353 0.093 Uiso 1 1 calc GR . . . .
C47 C 1.2445(2) 0.48521(13) 0.30600(13) 0.0474(7) Uani 1 1 d . U . . .
H47 H 1.280481 0.505419 0.280822 0.057 Uiso 1 1 calc R . . . .
C35 C 0.8579(3) 0.23836(14) 0.03777(15) 0.0658(10) Uani 1 1 d . U . . .
H35A H 0.816249 0.209327 0.020738 0.099 Uiso 1 1 calc GR . . . .
H35B H 0.924210 0.237324 0.023430 0.099 Uiso 1 1 calc GR . . . .
H35C H 0.824484 0.271642 0.026556 0.099 Uiso 1 1 calc GR . . . .
C45 C 1.19530(19) 0.39911(11) 0.34064(12) 0.0381(6) Uani 1 1 d . U . . .
C38 C 0.4535(2) 0.32848(15) 0.15935(16) 0.0607(9) Uani 1 1 d . U . . .
H38A H 0.444785 0.323039 0.117039 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.422839 0.361919 0.168358 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.420562 0.299952 0.178245 0.091 Uiso 1 1 calc GR . . . .
C59 C 0.6445(3) 0.22591(12) 0.35966(15) 0.0565(9) Uani 1 1 d . U . . .
H59 H 0.589482 0.203466 0.346761 0.068 Uiso 1 1 calc R . . . .
C73 C 1.3485(3) 0.17675(16) 0.2856(2) 0.0799(11) Uani 1 1 d . U . . .
H73 H 1.404361 0.197201 0.277104 0.096 Uiso 1 1 calc R . . . .
C18 C 1.2084(2) 0.46978(13) 0.13973(13) 0.0471(7) Uani 1 1 d . U . . .
H18 H 1.275291 0.483193 0.146380 0.057 Uiso 1 1 calc R . . . .
C26 C 0.9612(2) 0.53128(13) 0.22936(14) 0.0514(8) Uani 1 1 d . U . . .
H26A H 1.018597 0.555509 0.234503 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.977009 0.500099 0.253453 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.901157 0.548514 0.241223 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.5889(2) 0.22921(12) 0.18544(13) 0.0457(7) Uani 1 1 d . U . . .
H31 H 0.528858 0.227785 0.203700 0.055 Uiso 1 1 calc R . . . .
C17 C 1.1906(2) 0.42023(13) 0.11441(13) 0.0454(7) Uani 1 1 d . U . . .
H17 H 1.246113 0.400448 0.104120 0.054 Uiso 1 1 calc R . . . .
C14 C 0.8925(2) 0.45148(13) 0.00953(12) 0.0504(8) Uani 1 1 d . U . . .
H14A H 0.915440 0.484587 0.028071 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.838767 0.458417 -0.022416 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.949403 0.434255 -0.005934 0.076 Uiso 1 1 calc GR . . . .
C20 C 1.02594(19) 0.48088(10) 0.14580(11) 0.0321(6) Uani 1 1 d . U . . .
C34 C 0.9409(3) 0.18493(14) 0.12360(17) 0.0713(10) Uani 1 1 d . U . . .
H34A H 0.948785 0.181099 0.166121 0.107 Uiso 1 1 calc GR . . . .
H34B H 1.007484 0.190158 0.110460 0.107 Uiso 1 1 calc GR . . . .
H34C H 0.909718 0.153257 0.105495 0.107 Uiso 1 1 calc GR . . . .
C23 C 1.1230(6) 0.2997(2) 0.1182(3) 0.0571(16) Uani 0.714(17) 1 d . U P A 1
H23A H 1.195585 0.306102 0.128073 0.086 Uiso 0.714(17) 1 calc GR . P A 1
H23B H 1.112796 0.265603 0.098867 0.086 Uiso 0.714(17) 1 calc GR . P A 1
H23C H 1.089972 0.299801 0.153833 0.086 Uiso 0.714(17) 1 calc GR . P A 1
C8 C 0.6361(4) 0.56960(17) 0.2184(2) 0.0955(14) Uani 1 1 d . U . . .
H8 H 0.678430 0.599560 0.219450 0.115 Uiso 1 1 calc R . . . .
C65 C 0.9264(4) 0.2272(2) 0.3570(3) 0.0515(14) Uani 0.647(8) 1 d . U P B 1
H65 H 0.975963 0.253959 0.374388 0.062 Uiso 0.647(8) 1 calc R . P B 1
C68 C 1.2787(4) 0.15849(16) 0.2403(2) 0.0878(12) Uani 1 1 d . U . . .
C50 C 1.2072(2) 0.33850(12) 0.33956(15) 0.0539(8) Uani 1 1 d . U . . .
H50 H 1.161817 0.322931 0.366498 0.065 Uiso 1 1 calc R . . . .
C7 C 0.6351(3) 0.52791(17) 0.17915(18) 0.0769(11) Uani 1 1 d . U . . .
H7 H 0.676980 0.524987 0.148840 0.092 Uiso 1 1 calc R . . . .
C19 C 1.1270(2) 0.49954(12) 0.15522(12) 0.0418(7) Uani 1 1 d . U . . .
H19 H 1.139926 0.532990 0.172425 0.050 Uiso 1 1 calc R . . . .
C58 C 0.7408(3) 0.21455(12) 0.34565(16) 0.0625(10) Uani 1 1 d . U . . .
H58 H 0.750161 0.184723 0.322373 0.075 Uiso 1 1 calc R . . . .
C69 C 1.1965(3) 0.12854(17) 0.2520(3) 0.0906(13) Uani 1 1 d . U . . .
H69 H 1.148937 0.116016 0.221191 0.109 Uiso 1 1 calc R . . . .
C52 C 1.1756(3) 0.31621(15) 0.27699(17) 0.0723(11) Uani 1 1 d . U . . .
H52A H 1.105986 0.326796 0.263418 0.108 Uiso 1 1 calc GR . . . .
H52B H 1.179905 0.277924 0.277991 0.108 Uiso 1 1 calc GR . . . .
H52C H 1.221110 0.329947 0.250321 0.108 Uiso 1 1 calc GR . . . .
C51 C 1.3195(3) 0.32243(15) 0.36173(17) 0.0729(11) Uani 1 1 d . U . . .
H51A H 1.364292 0.334543 0.333807 0.109 Uiso 1 1 calc GR . . . .
H51B H 1.324091 0.284259 0.365317 0.109 Uiso 1 1 calc GR . . . .
H51C H 1.340053 0.338503 0.399855 0.109 Uiso 1 1 calc GR . . . .
C70 C 1.1856(4) 0.1175(2) 0.3089(3) 0.1084(16) Uani 1 1 d . U . . .
H70 H 1.129205 0.097000 0.316643 0.130 Uiso 1 1 calc R . . . .
C6 C 0.5618(3) 0.49072(15) 0.19164(16) 0.0631(10) Uani 1 1 d . U . . .
H6 H 0.546749 0.458708 0.171577 0.076 Uiso 1 1 calc R . . . .
C74 C 1.2902(4) 0.1715(2) 0.1777(2) 0.1155(17) Uani 1 1 d . U . . .
H74A H 1.289303 0.209559 0.172533 0.173 Uiso 1 1 calc GR . . . .
H74B H 1.234300 0.155845 0.151967 0.173 Uiso 1 1 calc GR . . . .
H74C H 1.354594 0.157466 0.167923 0.173 Uiso 1 1 calc GR . . . .
C72 C 1.3364(4) 0.16483(19) 0.3452(3) 0.1025(15) Uani 1 1 d . U . . .
H72 H 1.384329 0.177350 0.375821 0.123 Uiso 1 1 calc R . . . .
C22 C 1.1218(9) 0.3392(2) 0.0163(3) 0.0670(18) Uani 0.714(17) 1 d . U P A 1
H22A H 1.094554 0.367319 -0.009936 0.100 Uiso 0.714(17) 1 calc GR . P A 1
H22B H 1.103642 0.305240 -0.001648 0.100 Uiso 0.714(17) 1 calc GR . P A 1
H22C H 1.195596 0.342327 0.023428 0.100 Uiso 0.714(17) 1 calc GR . P A 1
C5 C 0.5145(2) 0.50998(17) 0.23992(19) 0.0732(11) Uani 1 1 d . U . . .
H5 H 0.461898 0.493736 0.257695 0.088 Uiso 1 1 calc R . . . .
C71 C 1.2555(5) 0.1353(2) 0.3579(3) 0.1097(16) Uani 1 1 d . U . . .
H71 H 1.245886 0.126995 0.396900 0.132 Uiso 1 1 calc R . . . .
C9 C 0.5635(3) 0.55930(17) 0.2560(2) 0.0863(13) Uani 1 1 d . U . . .
H9 H 0.548807 0.581211 0.287059 0.104 Uiso 1 1 calc R . . . .
C67 C 0.9571(5) 0.1732(3) 0.3880(2) 0.0653(19) Uani 0.647(8) 1 d . U P B 1
H67A H 0.950980 0.175970 0.429744 0.098 Uiso 0.647(8) 1 calc GR . P B 1
H67B H 1.027186 0.164699 0.382697 0.098 Uiso 0.647(8) 1 calc GR . P B 1
H67C H 0.912177 0.145472 0.370738 0.098 Uiso 0.647(8) 1 calc GR . P B 1
C82 C 0.6254(17) 0.5779(9) 0.0050(10) 0.101(5) Uiso 0.323(6) 1 d . U P C -1
H80A H 0.587166 0.596997 -0.027321 0.152 Uiso 0.323(6) 1 calc GR . P C -1
H80B H 0.697917 0.583920 0.004360 0.152 Uiso 0.323(6) 1 calc GR . P C -1
H80C H 0.605469 0.590396 0.042055 0.152 Uiso 0.323(6) 1 calc GR . P C -1
C84 C 0.4898(18) 0.5100(8) -0.0040(12) 0.097(4) Uiso 0.323(6) 1 d . U P C -1
H78A H 0.463471 0.521617 0.032130 0.116 Uiso 0.323(6) 1 calc R . P C -1
H78B H 0.451023 0.528651 -0.037055 0.116 Uiso 0.323(6) 1 calc R . P C -1
C83 C 0.6058(17) 0.5272(8) -0.0007(10) 0.096(4) Uiso 0.323(6) 1 d . U P C -1
H79A H 0.644127 0.508807 0.032704 0.116 Uiso 0.323(6) 1 calc R . P C -1
H79B H 0.632264 0.514765 -0.036529 0.116 Uiso 0.323(6) 1 calc R . P C -1
C178 C 0.4683(6) 0.5222(3) 0.4314(2) 0.059(2) Uiso 0.407(3) 1 d . U P D -1
H172 H 0.450947 0.535741 0.393213 0.071 Uiso 0.407(3) 1 calc R . P D -1
C177 C 0.4104(5) 0.4811(3) 0.4520(2) 0.055(2) Uiso 0.407(3) 1 d G U P D -1
H171 H 0.354174 0.467165 0.427591 0.066 Uiso 0.407(3) 1 calc R . P D -1
C176 C 0.4364(5) 0.4608(2) 0.5090(2) 0.050(2) Uiso 0.407(3) 1 d DG U P D -1
H170 H 0.397582 0.433294 0.522778 0.060 Uiso 0.407(3) 1 calc R . P D -1
C175 C 0.5204(5) 0.4816(2) 0.54543(19) 0.0506(19) Uiso 0.407(3) 1 d DG U P D -1
C180 C 0.5783(4) 0.5227(2) 0.5248(2) 0.056(2) Uiso 0.407(3) 1 d DG U P D -1
H174 H 0.634536 0.536575 0.549211 0.067 Uiso 0.407(3) 1 calc R . P D -1
C179 C 0.5523(5) 0.5430(2) 0.4678(2) 0.058(2) Uiso 0.407(3) 1 d G U P D -1
H173 H 0.591131 0.570447 0.454024 0.070 Uiso 0.407(3) 1 calc R . P D -1
C181 C 0.5452(7) 0.4574(3) 0.6067(4) 0.059(2) Uiso 0.407(3) 1 d D U P D -1
H3AA H 0.526877 0.482152 0.636129 0.088 Uiso 0.407(3) 1 calc GR . P D -1
H3AB H 0.617689 0.449715 0.613981 0.088 Uiso 0.407(3) 1 calc GR . P D -1
H3AC H 0.506628 0.424922 0.609043 0.088 Uiso 0.407(3) 1 calc GR . P D -1
C81 C 0.436(2) 0.5053(13) 0.4342(16) 0.045(5) Uiso 0.093(3) 1 d D U P D -2
H81A H 0.456853 0.474524 0.413215 0.068 Uiso 0.093(3) 1 calc GR . P D -2
H81B H 0.456284 0.537141 0.415012 0.068 Uiso 0.093(3) 1 calc GR . P D -2
H81C H 0.362596 0.504966 0.434133 0.068 Uiso 0.093(3) 1 calc GR . P D -2
C78 C 0.586(2) 0.5029(12) 0.6179(10) 0.088(6) Uiso 0.093(3) 1 d . U P D -2
H78 H 0.618252 0.502636 0.656981 0.106 Uiso 0.093(3) 1 calc R . P D -2
C79 C 0.536(3) 0.4575(10) 0.5939(12) 0.068(5) Uiso 0.093(3) 1 d G U P D -2
H79 H 0.534750 0.426708 0.616852 0.081 Uiso 0.093(3) 1 calc R . P D -2
C80 C 0.489(2) 0.4579(8) 0.5355(12) 0.057(4) Uiso 0.093(3) 1 d DG U P D -2
H80 H 0.455062 0.427488 0.519457 0.068 Uiso 0.093(3) 1 calc R . P D -2
C75 C 0.4908(16) 0.5039(8) 0.5012(10) 0.050(3) Uiso 0.093(3) 1 d G U P D -2
C76 C 0.541(2) 0.5494(8) 0.5253(12) 0.078(5) Uiso 0.093(3) 1 d DG U P D -2
H76 H 0.542377 0.580124 0.502320 0.094 Uiso 0.093(3) 1 calc R . P D -2
C77 C 0.589(2) 0.5489(10) 0.5836(13) 0.088(6) Uiso 0.093(3) 1 d G U P D -2
H77 H 0.622065 0.579345 0.599715 0.106 Uiso 0.093(3) 1 calc R . P D -2
C85 C 0.4747(16) 0.4662(8) -0.0097(10) 0.092(4) Uiso 0.323(6) 1 d . U P C -1
H77A H 0.513434 0.447254 0.023144 0.110 Uiso 0.323(6) 1 calc R . P C -1
H77B H 0.500012 0.454381 -0.046135 0.110 Uiso 0.323(6) 1 calc R . P C -1
C86 C 0.3514(14) 0.4499(9) -0.0125(9) 0.103(5) Uiso 0.323(6) 1 d . U P C -1
H76A H 0.312700 0.467557 -0.045598 0.155 Uiso 0.323(6) 1 calc GR . P C -1
H76B H 0.326023 0.460661 0.023773 0.155 Uiso 0.323(6) 1 calc GR . P C -1
H76C H 0.344009 0.411881 -0.017201 0.155 Uiso 0.323(6) 1 calc GR . P C -1
C186 C 0.362(2) 0.4100(13) -0.0266(18) 0.097(7) Uiso 0.177(6) 1 d D U P C -2
H18A H 0.356253 0.394367 -0.065554 0.145 Uiso 0.177(6) 1 calc GR . P C -2
H18B H 0.298751 0.428613 -0.021795 0.145 Uiso 0.177(6) 1 calc GR . P C -2
H18C H 0.373062 0.382433 0.002952 0.145 Uiso 0.177(6) 1 calc GR . P C -2
C185 C 0.447(3) 0.4471(14) -0.0195(15) 0.097(5) Uiso 0.177(6) 1 d D U P C -2
H18D H 0.413700 0.479690 -0.008381 0.116 Uiso 0.177(6) 1 calc R . P C -2
H18E H 0.486105 0.434665 0.017008 0.116 Uiso 0.177(6) 1 calc R . P C -2
C184 C 0.512(2) 0.4639(11) -0.0459(14) 0.102(5) Uiso 0.177(6) 1 d D U P C -2
H18F H 0.480365 0.468601 -0.086574 0.123 Uiso 0.177(6) 1 calc R . P C -2
H18G H 0.561540 0.434965 -0.046950 0.123 Uiso 0.177(6) 1 calc R . P C -2
C183 C 0.572(3) 0.5104(11) -0.0324(16) 0.101(5) Uiso 0.177(6) 1 d D U P C -2
H18H H 0.602572 0.502215 0.007903 0.121 Uiso 0.177(6) 1 calc R . P C -2
H18I H 0.627895 0.504353 -0.056426 0.121 Uiso 0.177(6) 1 calc R . P C -2
C182 C 0.572(2) 0.5574(11) -0.0306(14) 0.094(5) Uiso 0.177(6) 1 d D U P C -2
H18J H 0.576131 0.571420 -0.069718 0.142 Uiso 0.177(6) 1 calc GR . P C -2
H18K H 0.629695 0.569658 -0.003874 0.142 Uiso 0.177(6) 1 calc GR . P C -2
H18L H 0.508898 0.569413 -0.016840 0.142 Uiso 0.177(6) 1 calc GR . P C -2
C165 C 0.9420(8) 0.2414(4) 0.3361(5) 0.039(2) Uiso 0.353(8) 1 d . U P B 2
H165 H 0.973949 0.276833 0.335928 0.046 Uiso 0.353(8) 1 calc R . P B 2
C166 C 0.9248(14) 0.2209(9) 0.2752(7) 0.052(3) Uiso 0.353(8) 1 d . U P B 2
H16A H 0.890878 0.186811 0.275036 0.078 Uiso 0.353(8) 1 calc GR . P B 2
H16B H 0.989857 0.216879 0.259923 0.078 Uiso 0.353(8) 1 calc GR . P B 2
H16C H 0.882180 0.245458 0.250600 0.078 Uiso 0.353(8) 1 calc GR . P B 2
C167 C 1.0055(9) 0.2062(5) 0.3813(5) 0.061(2) Uiso 0.353(8) 1 d . U P B 2
H16D H 1.004595 0.220820 0.420466 0.091 Uiso 0.353(8) 1 calc GR . P B 2
H16E H 1.075436 0.204624 0.372163 0.091 Uiso 0.353(8) 1 calc GR . P B 2
H16F H 0.976761 0.170838 0.379917 0.091 Uiso 0.353(8) 1 calc GR . P B 2
C122 C 1.0706(17) 0.3458(7) 0.0088(7) 0.063(3) Uiso 0.286(17) 1 d . U P A 2
H12A H 1.016059 0.369432 -0.006897 0.094 Uiso 0.286(17) 1 calc GR . P A 2
H12B H 1.057269 0.310606 -0.007251 0.094 Uiso 0.286(17) 1 calc GR . P A 2
H12C H 1.135124 0.358572 -0.002100 0.094 Uiso 0.286(17) 1 calc GR . P A 2
C123 C 1.1584(15) 0.3046(7) 0.1035(8) 0.059(3) Uiso 0.286(17) 1 d . U P A 2
H12D H 1.224842 0.315541 0.093735 0.088 Uiso 0.286(17) 1 calc GR . P A 2
H12E H 1.142929 0.269419 0.088141 0.088 Uiso 0.286(17) 1 calc GR . P A 2
H12F H 1.159182 0.304355 0.146027 0.088 Uiso 0.286(17) 1 calc GR . 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
Co1 C1 1.810(2) . ?
Co1 C4 1.720(3) . ?
Co1 C8 2.095(4) . ?
Co1 C7 2.069(4) . ?
Co1 C6 2.070(3) . ?
Co1 C5 2.104(3) . ?
Co1 C9 2.092(3) . ?
Al2 O2 1.7688(17) . ?
Al2 N3 1.875(2) . ?
Al2 N4 1.875(2) . ?
Al2 C2 2.271(2) . ?
Al2 C3 1.946(2) . ?
Al1 O1 1.7356(17) . ?
Al1 O3 1.7235(16) . ?
Al1 N1 1.8739(19) . ?
Al1 N2 1.882(2) . ?
O1 C1 1.353(3) . ?
O3 C3 1.371(3) . ?
O2 C2 1.409(3) . ?
N3 C40 1.341(3) . ?
N3 C44 1.447(3) . ?
O4 C4 1.160(3) . ?
N1 C27 1.456(3) . ?
N1 C11 1.339(3) . ?
N4 C42 1.341(3) . ?
N4 C56 1.458(3) . ?
N2 C15 1.454(3) . ?
N2 C13 1.336(3) . ?
C40 C41 1.389(3) . ?
C40 C39 1.505(3) . ?
C2 C1 1.447(3) . ?
C2 C3 1.380(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(3) . ?
C53 H53 0.9800 . ?
C53 C55 1.524(4) . ?
C53 C54 1.534(4) . ?
C53 C49 1.524(3) . ?
C32 C36 1.512(4) . ?
C32 C27 1.402(4) . ?
C32 C31 1.399(4) . ?
C36 H36 0.9800 . ?
C36 C37 1.529(4) . ?
C36 C38 1.533(4) . ?
C27 C28 1.403(4) . ?
C42 C43 1.509(3) . ?
C11 C10 1.503(3) . ?
C11 C12 1.392(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C44 C49 1.401(3) . ?
C44 C45 1.407(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C49 C48 1.389(4) . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 C16 1.520(4) . ?
C21 C23 1.536(6) . ?
C21 C22 1.547(6) . ?
C21 C122 1.516(16) . ?
C21 C123 1.531(17) . ?
C62 H62 0.9800 . ?
C62 C63 1.526(4) . ?
C62 C61 1.512(4) . ?
C62 C64 1.536(4) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C15 C16 1.404(3) . ?
C15 C20 1.409(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C28 1.523(4) . ?
C33 C35 1.528(4) . ?
C33 C34 1.533(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.528(4) . ?
C24 C26 1.520(4) . ?
C24 C20 1.507(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.394(4) . ?
C60 C59 1.369(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.373(4) . ?
C30 C31 1.365(4) . ?
C56 C61 1.394(4) . ?
C56 C57 1.406(4) . ?
C13 C12 1.394(3) . ?
C13 C14 1.506(3) . ?
C28 C29 1.395(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C57 C65 1.436(6) . ?
C57 C58 1.386(4) . ?
C57 C165 1.735(11) . ?
C16 C17 1.389(4) . ?
C12 H12 0.9300 . ?
C29 H29 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.571(11) . ?
C48 H48 0.9300 . ?
C48 C47 1.378(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(4) . ?
C46 C45 1.385(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C47 H47 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C45 C50 1.525(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C59 H59 0.9300 . ?
C59 C58 1.363(5) . ?
C73 H73 0.9300 . ?
C73 C68 1.364(6) . ?
C73 C72 1.407(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.374(4) . ?
C18 C19 1.377(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31 0.9300 . ?
C17 H17 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 C19 1.391(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.370(6) . ?
C8 C9 1.371(6) . ?
C65 H65 0.9800 . ?
C65 C67 1.553(8) . ?
C68 C69 1.360(6) . ?
C68 C74 1.480(6) . ?
C50 H50 0.9800 . ?
C50 C52 1.531(4) . ?
C50 C51 1.544(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(5) . ?
C19 H19 0.9300 . ?
C58 H58 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.341(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C70 H70 0.9300 . ?
C70 C71 1.419(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.404(5) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C71 1.348(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C9 1.417(6) . ?
C71 H71 0.9300 . ?
C9 H9 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C82 H80A 0.9600 . ?
C82 H80B 0.9600 . ?
C82 H80C 0.9600 . ?
C82 C83 1.30(3) . ?
C84 H78A 0.9700 . ?
C84 H78B 0.9700 . ?
C84 C83 1.57(4) . ?
C84 C85 1.12(3) . ?
C83 H79A 0.9700 . ?
C83 H79B 0.9700 . ?
C178 H172 0.9300 . ?
C178 C177 1.3900 . ?
C178 C179 1.3900 . ?
C177 H171 0.9300 . ?
C177 C176 1.3900 . ?
C176 H170 0.9300 . ?
C176 C175 1.3900 . ?
C175 C180 1.3900 . ?
C175 C181 1.512(9) . ?
C180 H174 0.9300 . ?
C180 C179 1.3900 . ?
C179 H173 0.9300 . ?
C181 H3AA 0.9600 . ?
C181 H3AB 0.9600 . ?
C181 H3AC 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C75 1.60(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.3900 . ?
C78 C77 1.3900 . ?
C79 H79 0.9300 . ?
C79 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 H76 0.9300 . ?
C76 C77 1.3900 . ?
C77 H77 0.9300 . ?
C85 H77A 0.9700 . ?
C85 H77B 0.9700 . ?
C85 C86 1.65(3) . ?
C86 H76A 0.9600 . ?
C86 H76B 0.9600 . ?
C86 H76C 0.9600 . ?
C186 H18A 0.9600 . ?
C186 H18B 0.9600 . ?
C186 H18C 0.9600 . ?
C186 C185 1.44(3) . ?
C185 H18D 0.9700 . ?
C185 H18E 0.9700 . ?
C185 C184 1.18(3) . ?
C184 H18F 0.9700 . ?
C184 H18G 0.9700 . ?
C184 C183 1.41(3) . ?
C183 H18H 0.9700 . ?
C183 H18I 0.9700 . ?
C183 C182 1.18(3) . ?
C182 H18J 0.9600 . ?
C182 H18K 0.9600 . ?
C182 H18L 0.9600 . ?
C165 H165 0.9800 . ?
C165 C166 1.463(18) . ?
C165 C167 1.518(14) . ?
C166 H16A 0.9600 . ?
C166 H16B 0.9600 . ?
C166 H16C 0.9600 . ?
C167 H16D 0.9600 . ?
C167 H16E 0.9600 . ?
C167 H16F 0.9600 . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?

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
C1 Co1 C8 132.17(18) . . ?
C1 Co1 C7 101.71(14) . . ?
C1 Co1 C6 101.23(12) . . ?
C1 Co1 C5 132.53(14) . . ?
C1 Co1 C9 165.35(15) . . ?
C4 Co1 C1 98.26(11) . . ?
C4 Co1 C8 112.53(18) . . ?
C4 Co1 C7 150.15(16) . . ?
C4 Co1 C6 153.74(14) . . ?
C4 Co1 C5 114.74(14) . . ?
C4 Co1 C9 96.32(15) . . ?
C8 Co1 C5 65.53(18) . . ?
C7 Co1 C8 38.40(17) . . ?
C7 Co1 C6 39.17(15) . . ?
C7 Co1 C5 65.46(17) . . ?
C7 Co1 C9 64.29(18) . . ?
C6 Co1 C8 65.38(17) . . ?
C6 Co1 C5 39.30(14) . . ?
C6 Co1 C9 65.42(15) . . ?
C9 Co1 C8 38.21(17) . . ?
C9 Co1 C5 39.48(16) . . ?
O2 Al2 N3 117.60(8) . . ?
O2 Al2 N4 115.27(9) . . ?
O2 Al2 C2 38.35(7) . . ?
O2 Al2 C3 75.50(9) . . ?
N3 Al2 C2 133.72(9) . . ?
N3 Al2 C3 126.75(9) . . ?
N4 Al2 N3 97.54(9) . . ?
N4 Al2 C2 127.47(9) . . ?
N4 Al2 C3 124.41(9) . . ?
C3 Al2 C2 37.20(9) . . ?
O1 Al1 N1 108.73(8) . . ?
O1 Al1 N2 108.82(8) . . ?
O3 Al1 O1 106.04(8) . . ?
O3 Al1 N1 117.13(9) . . ?
O3 Al1 N2 117.58(8) . . ?
N1 Al1 N2 98.13(9) . . ?
C1 O1 Al1 129.28(14) . . ?
C3 O3 Al1 116.03(14) . . ?
C2 O2 Al2 90.50(12) . . ?
C40 N3 Al2 123.74(16) . . ?
C40 N3 C44 120.63(19) . . ?
C44 N3 Al2 115.62(14) . . ?
C27 N1 Al1 123.87(15) . . ?
C11 N1 Al1 116.81(16) . . ?
C11 N1 C27 118.50(19) . . ?
C42 N4 Al2 123.76(16) . . ?
C42 N4 C56 119.0(2) . . ?
C56 N4 Al2 117.17(15) . . ?
C15 N2 Al1 123.15(15) . . ?
C13 N2 Al1 117.36(16) . . ?
C13 N2 C15 119.25(19) . . ?
N3 C40 C41 122.9(2) . . ?
N3 C40 C39 118.7(2) . . ?
C41 C40 C39 118.4(2) . . ?
O2 C2 Al2 51.15(9) . . ?
O2 C2 C1 119.95(19) . . ?
C1 C2 Al2 170.30(17) . . ?
C3 C2 Al2 58.49(12) . . ?
C3 C2 O2 109.55(18) . . ?
C3 C2 C1 130.5(2) . . ?
C40 C41 H41 116.0 . . ?
C40 C41 C42 127.9(2) . . ?
C42 C41 H41 116.0 . . ?
O1 C1 Co1 118.65(16) . . ?
O1 C1 C2 111.26(19) . . ?
C2 C1 Co1 130.09(17) . . ?
C55 C53 H53 108.0 . . ?
C55 C53 C54 110.2(2) . . ?
C55 C53 C49 111.4(2) . . ?
C54 C53 H53 108.0 . . ?
C49 C53 H53 108.0 . . ?
C49 C53 C54 111.3(2) . . ?
C27 C32 C36 123.0(2) . . ?
C31 C32 C36 119.8(2) . . ?
C31 C32 C27 117.1(3) . . ?
C32 C36 H36 107.8 . . ?
C32 C36 C37 110.1(2) . . ?
C32 C36 C38 113.2(2) . . ?
C37 C36 H36 107.8 . . ?
C37 C36 C38 109.9(2) . . ?
C38 C36 H36 107.8 . . ?
C32 C27 N1 119.6(2) . . ?
C32 C27 C28 121.9(2) . . ?
C28 C27 N1 118.5(2) . . ?
O3 C3 Al2 149.20(17) . . ?
O3 C3 C2 126.4(2) . . ?
C2 C3 Al2 84.30(14) . . ?
N4 C42 C41 122.9(2) . . ?
N4 C42 C43 119.7(2) . . ?
C41 C42 C43 117.4(2) . . ?
N1 C11 C10 119.9(2) . . ?
N1 C11 C12 122.8(2) . . ?
C12 C11 C10 117.3(2) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C49 C44 N3 120.4(2) . . ?
C49 C44 C45 121.0(2) . . ?
C45 C44 N3 118.5(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 C49 C53 122.9(2) . . ?
C48 C49 C53 118.9(2) . . ?
C48 C49 C44 118.2(2) . . ?
C16 C21 H21 107.9 . . ?
C16 C21 H21A 107.2 . . ?
C16 C21 C23 111.8(3) . . ?
C16 C21 C22 112.4(3) . . ?
C16 C21 C123 111.1(7) . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 108.8(4) . . ?
C22 C21 H21 107.9 . . ?
C122 C21 H21A 107.2 . . ?
C122 C21 C16 111.9(7) . . ?
C122 C21 C123 112.0(9) . . ?
C123 C21 H21A 107.2 . . ?
C63 C62 H62 107.9 . . ?
C63 C62 C64 109.8(2) . . ?
C61 C62 H62 107.9 . . ?
C61 C62 C63 110.9(2) . . ?
C61 C62 C64 112.4(2) . . ?
C64 C62 H62 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C16 C15 N2 118.6(2) . . ?
C16 C15 C20 121.8(2) . . ?
C20 C15 N2 119.6(2) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C33 H33 107.1 . . ?
C28 C33 C35 113.2(3) . . ?
C28 C33 C34 112.9(2) . . ?
C35 C33 H33 107.1 . . ?
C35 C33 C34 109.2(3) . . ?
C34 C33 H33 107.1 . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C26 C24 C25 110.0(2) . . ?
C20 C24 H24 107.7 . . ?
C20 C24 C25 112.1(2) . . ?
C20 C24 C26 111.6(2) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C61 C56 N4 120.9(2) . . ?
C61 C56 C57 121.4(2) . . ?
C57 C56 N4 117.7(2) . . ?
N2 C13 C12 122.6(2) . . ?
N2 C13 C14 120.2(2) . . ?
C12 C13 C14 117.1(2) . . ?
C60 C61 C62 119.7(2) . . ?
C56 C61 C62 122.4(2) . . ?
C56 C61 C60 117.9(3) . . ?
C27 C28 C33 121.3(2) . . ?
C29 C28 C27 117.7(3) . . ?
C29 C28 C33 121.0(3) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C56 C57 C65 123.2(3) . . ?
C56 C57 C165 118.4(4) . . ?
C58 C57 C56 117.6(3) . . ?
C58 C57 C65 118.4(3) . . ?
C58 C57 C165 122.6(4) . . ?
C15 C16 C21 122.6(2) . . ?
C17 C16 C21 119.7(2) . . ?
C17 C16 C15 117.6(2) . . ?
C11 C12 C13 127.8(2) . . ?
C11 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C49 C48 H48 119.4 . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
C47 C46 H46 119.1 . . ?
C47 C46 C45 121.7(3) . . ?
C45 C46 H46 119.1 . . ?
O4 C4 Co1 168.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C44 C45 C50 122.4(2) . . ?
C46 C45 C44 117.9(3) . . ?
C46 C45 C50 119.7(2) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C60 C59 H59 119.9 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 119.9 . . ?
C68 C73 H73 119.8 . . ?
C68 C73 C72 120.4(5) . . ?
C72 C73 H73 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 H31 119.1 . . ?
C30 C31 C32 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
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 . . ?
C15 C20 C24 123.4(2) . . ?
C19 C20 C15 117.3(2) . . ?
C19 C20 C24 119.3(2) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Co1 C8 H8 125.0 . . ?
C7 C8 Co1 69.8(2) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(4) . . ?
C9 C8 Co1 70.8(2) . . ?
C9 C8 H8 126.1 . . ?
C57 C65 C66 112.3(5) . . ?
C57 C65 H65 107.0 . . ?
C57 C65 C67 115.0(5) . . ?
C66 C65 H65 107.0 . . ?
C67 C65 C66 108.1(5) . . ?
C67 C65 H65 107.0 . . ?
C73 C68 C74 120.7(5) . . ?
C69 C68 C73 120.6(5) . . ?
C69 C68 C74 118.7(5) . . ?
C45 C50 H50 108.4 . . ?
C45 C50 C52 111.1(3) . . ?
C45 C50 C51 110.4(3) . . ?
C52 C50 H50 108.4 . . ?
C52 C50 C51 110.1(2) . . ?
C51 C50 H50 108.4 . . ?
Co1 C7 H7 124.0 . . ?
C8 C7 Co1 71.8(2) . . ?
C8 C7 H7 125.3 . . ?
C8 C7 C6 109.3(4) . . ?
C6 C7 Co1 70.4(2) . . ?
C6 C7 H7 125.3 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 C57 121.7(3) . . ?
C59 C58 H58 119.1 . . ?
C68 C69 H69 120.7 . . ?
C70 C69 C68 118.6(5) . . ?
C70 C69 H69 120.7 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C69 C70 H70 118.3 . . ?
C69 C70 C71 123.5(6) . . ?
C71 C70 H70 118.3 . . ?
Co1 C6 H6 123.5 . . ?
C7 C6 Co1 70.4(2) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 C5 107.9(4) . . ?
C5 C6 Co1 71.7(2) . . ?
C5 C6 H6 126.1 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C72 H72 119.9 . . ?
C71 C72 C73 120.1(6) . . ?
C71 C72 H72 119.9 . . ?
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 . . ?
Co1 C5 H5 125.6 . . ?
C6 C5 Co1 69.03(18) . . ?
C6 C5 H5 127.1 . . ?
C6 C5 C9 105.7(4) . . ?
C9 C5 Co1 69.83(19) . . ?
C9 C5 H5 127.1 . . ?
C70 C71 H71 121.6 . . ?
C72 C71 C70 116.8(6) . . ?
C72 C71 H71 121.6 . . ?
Co1 C9 H9 124.5 . . ?
C8 C9 Co1 71.0(2) . . ?
C8 C9 C5 109.2(4) . . ?
C8 C9 H9 125.4 . . ?
C5 C9 Co1 70.70(18) . . ?
C5 C9 H9 125.4 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H80A C82 H80B 109.5 . . ?
H80A C82 H80C 109.5 . . ?
H80B C82 H80C 109.5 . . ?
C83 C82 H80A 109.5 . . ?
C83 C82 H80B 109.5 . . ?
C83 C82 H80C 109.5 . . ?
H78A C84 H78B 107.5 . . ?
C83 C84 H78A 108.4 . . ?
C83 C84 H78B 108.4 . . ?
C85 C84 H78A 108.4 . . ?
C85 C84 H78B 108.4 . . ?
C85 C84 C83 115.5(17) . . ?
C82 C83 C84 116.8(19) . . ?
C82 C83 H79A 108.1 . . ?
C82 C83 H79B 108.1 . . ?
C84 C83 H79A 108.1 . . ?
C84 C83 H79B 108.1 . . ?
H79A C83 H79B 107.3 . . ?
C177 C178 H172 120.0 . . ?
C177 C178 C179 120.0 . . ?
C179 C178 H172 120.0 . . ?
C178 C177 H171 120.0 . . ?
C178 C177 C176 120.0 . . ?
C176 C177 H171 120.0 . . ?
C177 C176 H170 120.0 . . ?
C175 C176 C177 120.0 . . ?
C175 C176 H170 120.0 . . ?
C176 C175 C180 120.0 . . ?
C176 C175 C181 117.4(5) . . ?
C180 C175 C181 122.6(5) . . ?
C175 C180 H174 120.0 . . ?
C179 C180 C175 120.0 . . ?
C179 C180 H174 120.0 . . ?
C178 C179 H173 120.0 . . ?
C180 C179 C178 120.0 . . ?
C180 C179 H173 120.0 . . ?
C175 C181 H3AA 109.5 . . ?
C175 C181 H3AB 109.5 . . ?
C175 C181 H3AC 109.5 . . ?
H3AA C181 H3AB 109.5 . . ?
H3AA C181 H3AC 109.5 . . ?
H3AB C181 H3AC 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C75 120.0 . . ?
C75 C80 H80 120.0 . . ?
C80 C75 C81 120.8(8) . . ?
C76 C75 C81 119.2(8) . . ?
C76 C75 C80 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C84 C85 H77A 108.8 . . ?
C84 C85 H77B 108.8 . . ?
C84 C85 C86 113.8(19) . . ?
H77A C85 H77B 107.7 . . ?
C86 C85 H77A 108.8 . . ?
C86 C85 H77B 108.8 . . ?
C85 C86 H76A 109.5 . . ?
C85 C86 H76B 109.5 . . ?
C85 C86 H76C 109.5 . . ?
H76A C86 H76B 109.5 . . ?
H76A C86 H76C 109.5 . . ?
H76B C86 H76C 109.5 . . ?
H18A C186 H18B 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C185 C186 H18A 109.5 . . ?
C185 C186 H18B 109.5 . . ?
C185 C186 H18C 109.5 . . ?
C186 C185 H18D 101.9 . . ?
C186 C185 H18E 101.9 . . ?
H18D C185 H18E 104.7 . . ?
C184 C185 C186 140(4) . . ?
C184 C185 H18D 101.9 . . ?
C184 C185 H18E 101.9 . . ?
C185 C184 H18F 105.6 . . ?
C185 C184 H18G 105.6 . . ?
C185 C184 C183 127(3) . . ?
H18F C184 H18G 106.1 . . ?
C183 C184 H18F 105.6 . . ?
C183 C184 H18G 105.6 . . ?
C184 C183 H18H 100.5 . . ?
C184 C183 H18I 100.5 . . ?
H18H C183 H18I 104.3 . . ?
C182 C183 C184 145(3) . . ?
C182 C183 H18H 100.5 . . ?
C182 C183 H18I 100.5 . . ?
C183 C182 H18J 109.5 . . ?
C183 C182 H18K 109.5 . . ?
C183 C182 H18L 109.5 . . ?
H18J C182 H18K 109.5 . . ?
H18J C182 H18L 109.5 . . ?
H18K C182 H18L 109.5 . . ?
C57 C165 H165 109.3 . . ?
C166 C165 C57 109.9(10) . . ?
C166 C165 H165 109.3 . . ?
C166 C165 C167 116.1(11) . . ?
C167 C165 C57 102.6(7) . . ?
C167 C165 H165 109.3 . . ?
C165 C166 H16A 109.5 . . ?
C165 C166 H16B 109.5 . . ?
C165 C166 H16C 109.5 . . ?
H16A C166 H16B 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
C165 C167 H16D 109.5 . . ?
C165 C167 H16E 109.5 . . ?
C165 C167 H16F 109.5 . . ?
H16D C167 H16E 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
C21 C122 H12A 109.5 . . ?
C21 C122 H12B 109.5 . . ?
C21 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C21 C123 H12D 109.5 . . ?
C21 C123 H12E 109.5 . . ?
C21 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?

_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 1.052
_oxdiff_exptl_absorpt_empirical_full_min 0.959

#===END
####################################################################### 
# 
# 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_3-Re
_database_code_depnum_ccdc_archive 'CCDC 2095247'
loop_
_audit_author_name
_audit_author_address
'Richard Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H97 Al2 N4 O5 Re, 1.5(C5 H12)'
_chemical_formula_sum            'C80.50 H115 Al2 N4 O5 Re'
_chemical_formula_weight         1458.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 H63 N4 O5 Al2 Re'
_chemical_oxdiff_usercomment     RK238
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'
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'
Re Re -1.0185 7.2310 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   45.706(2)
_cell_length_b                   17.2177(17)
_cell_length_c                   20.3938(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16049(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.1250
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 -2 -22 0.0903
1 64 -1 0.0082
-2 -64 0 0.0476
24 -7 -1 0.2974
2 -9 -28 0.1464
17 -10 -20 0.2582
18 1 20 0.2318
-16 10 21 0.2610

_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.069
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
-14.9994 -1.9873 -21.9988 -0.2098 0.0302 0.9607
0.9972 64.0125 -0.9970 0.2349 0.9689 -0.0092
-1.9971 -64.0123 -0.0030 -0.2361 -0.9685 0.0630
23.9953 -6.9624 -0.9970 -0.6510 0.0824 -0.7423
1.9967 -8.9522 -27.9960 -0.8176 0.0994 0.5510
16.9947 -9.9425 -19.9952 -0.9852 0.1339 -0.1023
17.9986 0.9950 19.9995 0.0791 -0.0071 -1.0123
-15.9948 9.9424 20.9952 0.9865 -0.1342 0.0485

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36505
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  68.50   0.75   31.82    --   14.43   0.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247569000
_diffrn_orient_matrix_UB_12      0.0044602000
_diffrn_orient_matrix_UB_13      0.0260125000
_diffrn_orient_matrix_UB_21      0.0074329000
_diffrn_orient_matrix_UB_22      0.0148984000
_diffrn_orient_matrix_UB_23      -0.0077862000
_diffrn_orient_matrix_UB_31      -0.0318458000
_diffrn_orient_matrix_UB_32      0.0000098000
_diffrn_orient_matrix_UB_33      -0.0219558000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11818
_reflns_number_total             16110
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         16110
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+76.8007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C80 = C80-C81 = C81-C82 = C82-C83
 1.5 with sigma of 0.01
 C179-C180 = C180-C181 = C181-C182 = C182-C183
 1.5 with sigma of 0.01
 C79-C81 = C80-C82 = C81-C83
 2.46 with sigma of 0.02
 C179-C181 = C180-C182 = C181-C183
 2.46 with sigma of 0.02
 C74-C75 = C75-C76 = C76-C77 = C77-C78
 1.5 with sigma of 0.01
 C174-C175 = C175-C176 = C176-C177 = C177-C178
 1.5 with sigma of 0.01
 C74-C76 = C76-C78
 2.46 with sigma of 0.02
 C174-C176 = C176-C178
 2.46 with sigma of 0.02
 C274-C275 = C275-C276 = C276-C277 = C277-C278
 1.5 with sigma of 0.01
 C274-C276 = C276-C278
 2.46 with sigma of 0.02
 C79-C80 \\sim C80-C81 \\sim C81-C82 \\sim C82-C83
 with sigma of 0.02
 C79-C81 \\sim C80-C82 \\sim C81-C83
 with sigma of 0.02
 C179-C180 \\sim C180-C181 \\sim C181-C182 \\sim C182-C183
 with sigma of 0.02
 C179-C181 \\sim C180-C182 \\sim C181-C183
 with sigma of 0.02
 C74-C76 \\sim C75-C77 \\sim C76-C78
 with sigma of 0.02
 C174-C176 \\sim C175-C177 \\sim C176-C178
 with sigma of 0.02
 C74-C75 \\sim C75-C76 \\sim C76-C77 \\sim C77-C78
 with sigma of 0.02
 C174-C175 \\sim C175-C176 \\sim C176-C177 \\sim C177-C178
 with sigma of 0.02
 C274-C276 \\sim C275-C277 \\sim C276-C278
 with sigma of 0.02
 C274-C275 \\sim C275-C276 \\sim C276-C277 \\sim C277-C278
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C143 \\sim C144 \\sim C44: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C31 \\sim C32 \\sim C131 \\sim C132: within 1A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C180 \\sim C181 \\sim C183 \\sim C179 \\sim C182 \\sim C80 \\sim C81 \\sim C79
\\sim C82 \\sim C83: within 1.3A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C59 \\sim C61 \\sim C60 \\sim C159 \\sim C161 \\sim C160: within 1.2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C277 \\sim C278 \\sim C276 \\sim C274 \\sim C275 \\sim C78 \\sim C77 \\sim C76
\\sim C75 \\sim C74 \\sim C178 \\sim C177 \\sim C176 \\sim C175 \\sim C174:
within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 1*[Sof(C277)+Sof(H27A)+Sof(H27B)+Sof(C278)+Sof(H27C)+Sof(H27D)+Sof(H27E)+
 Sof(C276)+Sof(H27F)+Sof(H27G)+Sof(C274)+Sof(H27H)+Sof(H27I)+Sof(H27J)+
 Sof(C275)+Sof(H27K)+Sof(H27L)]+1*[Sof(C78)+Sof(H78A)+Sof(H78B)+Sof(H78C)+
 Sof(C77)+Sof(H77A)+Sof(H77B)+Sof(C76)+Sof(H76A)+Sof(H76B)+Sof(C75)+Sof(H75A)+
 Sof(H75B)+Sof(C74)+Sof(H74A)+Sof(H74B)+Sof(H74C)]+1*[Sof(C178)+Sof(H17D)+
 Sof(H17E)+Sof(H17F)+Sof(C177)+Sof(H17G)+Sof(H17H)+Sof(C176)+Sof(H17I)+
 Sof(H17J)+Sof(C175)+Sof(H17K)+Sof(H17L)+Sof(C174)+Sof(H17M)+Sof(H17N)+
 Sof(H17O)]=1 with esd of 0
 Sof(H42A)=Sof(C144)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C143)=Sof(H14G)=
 Sof(H14H)=Sof(H14I)=1-FVAR(1)
 Sof(H42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=FVAR(1)
 Sof(H30A)=Sof(C131)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C132)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=1-FVAR(2)
 Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(2)
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C79)=Sof(H79A)=
 Sof(H79B)=Sof(H79C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=0.5*(1-FVAR(4))
 Sof(C180)=Sof(H18A)=Sof(H18B)=Sof(C181)=Sof(H18C)=Sof(H18D)=Sof(C183)=
 Sof(H18E)=Sof(H18F)=Sof(H18G)=Sof(C179)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C182)=Sof(H18H)=Sof(H18I)=0.5*FVAR(4)
 Sof(C277)=Sof(H27A)=Sof(H27B)=Sof(C278)=Sof(H27C)=Sof(H27D)=Sof(H27E)=
 Sof(C276)=Sof(H27F)=Sof(H27G)=Sof(C274)=Sof(H27H)=Sof(H27I)=Sof(H27J)=
 Sof(C275)=Sof(H27K)=Sof(H27L)=FVAR(4)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=FVAR(5)
 Sof(C178)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C177)=Sof(H17G)=Sof(H17H)=
 Sof(C176)=Sof(H17I)=Sof(H17J)=Sof(C175)=Sof(H17K)=Sof(H17L)=Sof(C174)=
 Sof(H17M)=Sof(H17N)=Sof(H17O)=FVAR(6)
 Sof(C159)=Sof(H159)=Sof(C161)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C160)=
 Sof(H16G)=Sof(H16H)=Sof(H16I)=1-FVAR(7)
 Sof(C59)=Sof(H59)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=FVAR(7)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C68(H68), C39(H39), C59(H59), C71(H71), C42(H42), C42(H42A),
 C56(H56), C30(H30), C30(H30A), C159(H159)
5.b Secondary CH2 refined with riding coordinates:
 C180(H18A,H18B), C181(H18C,H18D), C182(H18H,H18I), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C277(H27A,H27B), C276(H27F,H27G), C275(H27K,H27L),
 C77(H77A,H77B), C76(H76A,H76B), C75(H75A,H75B), C177(H17G,H17H), C176(H17I,
 H17J), C175(H17K,H17L)
5.c Me refined with riding coordinates:
 C278(H27C,H27D,H27E), C274(H27H,H27I,H27J), C78(H78A,H78B,H78C), C74(H74A,
 H74B,H74C), C178(H17D,H17E,H17F), C174(H17M,H17N,H17O)
5.d Aromatic/amide H refined with riding coordinates:
 C25(H25), C47(H47), C18(H18), C64(H64), C37(H37), C36(H36), C35(H35),
 C23(H23), C24(H24), C52(H52), C65(H65), C54(H54), C66(H66), C53(H53)
5.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C49(H49A,
 H49B,H49C), C57(H57A,H57B,H57C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C),
 C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C70(H70A,H70B,H70C), C73(H73A,H73B,
 H73C), C41(H41A,H41B,H41C), C72(H72A,H72B,H72C), C31(H31A,H31B,H31C), C69(H69A,
 H69B,H69C), C32(H32A,H32B,H32C), C58(H58A,H58B,H58C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C144(H14D,H14E,H14F), C143(H14G,H14H,H14I), C131(H13D,
 H13E,H13F), C132(H13G,H13H,H13I), C183(H18E,H18F,H18G), C179(H17A,H17B,H17C),
 C79(H79A,H79B,H79C), C83(H83A,H83B,H83C), C61(H61A,H61B,H61C), C60(H60A,H60B,
 H60C), C161(H16D,H16E,H16F), C160(H16G,H16H,H16I)
;
_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
Re1 Re 0.57363(2) 0.46531(2) 0.60808(2) 0.02712(10) Uani 1 1 d . . . . .
Al2 Al 0.67298(4) 0.50452(11) 0.72583(10) 0.0230(4) Uani 1 1 d . . . . .
Al1 Al 0.58460(4) 0.49878(12) 0.83216(10) 0.0243(4) Uani 1 1 d . . . . .
O2 O 0.64397(10) 0.5021(3) 0.6674(2) 0.0321(11) Uani 1 1 d . . . . .
O1 O 0.57338(11) 0.4888(3) 0.7508(2) 0.0340(11) Uani 1 1 d . . . . .
O3 O 0.62214(13) 0.4977(3) 0.8338(3) 0.0509(15) Uani 1 1 d . . . . .
N3 N 0.69984(12) 0.5875(3) 0.7278(3) 0.0250(12) Uani 1 1 d . . . . .
N4 N 0.70100(12) 0.4258(3) 0.7143(3) 0.0251(12) Uani 1 1 d . . . . .
N1 N 0.56553(12) 0.5866(3) 0.8672(3) 0.0275(13) Uani 1 1 d . . . . .
N2 N 0.56521(13) 0.4224(3) 0.8820(3) 0.0342(14) Uani 1 1 d . . . . .
O5 O 0.61566(12) 0.3287(3) 0.6054(3) 0.0534(15) Uani 1 1 d . . . . .
O4 O 0.61716(14) 0.5534(4) 0.5238(3) 0.0659(19) Uani 1 1 d . . . . .
C1 C 0.59118(15) 0.4871(3) 0.6970(3) 0.0244(14) Uani 1 1 d . . . . .
C3 C 0.63582(19) 0.4996(4) 0.7768(4) 0.0367(18) Uani 1 1 d . . . . .
C62 C 0.69011(16) 0.3486(4) 0.6994(4) 0.0341(17) Uani 1 1 d . . . . .
C63 C 0.68866(16) 0.3244(4) 0.6335(4) 0.0392(19) Uani 1 1 d . . . . .
C9 C 0.53494(17) 0.5326(4) 0.5639(4) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.62225(16) 0.4967(4) 0.7163(3) 0.0284(15) Uani 1 1 d . . . . .
C21 C 0.57843(14) 0.6627(4) 0.8764(3) 0.0312(16) Uani 1 1 d . . . . .
C50 C 0.68836(15) 0.6658(4) 0.7308(4) 0.0321(16) Uani 1 1 d . . . . .
C48 C 0.72916(15) 0.5789(4) 0.7293(3) 0.0306(16) Uani 1 1 d . . . . .
C4 C 0.60213(16) 0.5204(5) 0.5606(4) 0.0387(19) Uani 1 1 d . . . . .
C10 C 0.53853(17) 0.4638(5) 0.5251(4) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.53672(16) 0.5785(4) 0.8783(3) 0.0343(17) Uani 1 1 d . . . . .
C25 C 0.59744(18) 0.7596(5) 0.9500(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.602059 0.776848 0.993050 0.056 Uiso 1 1 calc R . . . .
C7 C 0.52512(15) 0.4278(4) 0.6288(4) 0.0349(17) Uani 1 1 d . . . . .
C22 C 0.58251(16) 0.7120(4) 0.8228(4) 0.0343(17) Uani 1 1 d . . . . .
C13 C 0.51586(19) 0.5600(6) 0.6831(5) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.526282 0.545460 0.723282 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.494776 0.553092 0.689660 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.519941 0.614527 0.672728 0.089 Uiso 1 1 calc GR . . . .
C5 C 0.60007(15) 0.3811(4) 0.6060(4) 0.0345(16) Uani 1 1 d . . . . .
C46 C 0.72983(15) 0.4358(4) 0.7173(4) 0.0318(16) Uani 1 1 d . . . . .
C6 C 0.53340(15) 0.4004(4) 0.5654(4) 0.0344(17) Uani 1 1 d . . . . .
C47 C 0.74284(16) 0.5074(4) 0.7263(4) 0.0350(17) Uani 1 1 d . . . . .
H47 H 0.763518 0.507573 0.730950 0.042 Uiso 1 1 calc R . . . .
C8 C 0.52589(15) 0.5096(5) 0.6277(4) 0.0356(17) Uani 1 1 d . . . . .
C33 C 0.57836(16) 0.3485(4) 0.9026(4) 0.0394(19) Uani 1 1 d . . . . .
C17 C 0.53696(18) 0.4341(5) 0.8954(4) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.57389(18) 0.6916(4) 0.7527(4) 0.0351(17) Uani 1 1 d . . . . .
H27 H 0.565183 0.638339 0.752992 0.042 Uiso 1 1 calc R . . . .
C55 C 0.68223(18) 0.7037(4) 0.6717(5) 0.049(2) Uani 1 1 d . . . . .
C18 C 0.52334(16) 0.5065(5) 0.8857(4) 0.0408(18) Uani 1 1 d . . . . .
H18 H 0.502567 0.506122 0.884056 0.049 Uiso 1 1 calc R . . . .
C68 C 0.69901(19) 0.3737(5) 0.5767(4) 0.049(2) Uani 1 1 d . . . . .
H68 H 0.710601 0.417783 0.595226 0.059 Uiso 1 1 calc R . . . .
C26 C 0.58624(17) 0.6854(4) 0.9410(4) 0.0368(18) Uani 1 1 d . . . . .
C39 C 0.56173(19) 0.2842(4) 0.7943(4) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.552145 0.335851 0.788095 0.057 Uiso 1 1 calc R . . . .
C67 C 0.68111(17) 0.3014(4) 0.7524(4) 0.0415(19) Uani 1 1 d . . . . .
C51 C 0.68377(17) 0.7007(4) 0.7918(5) 0.045(2) Uani 1 1 d . . . . .
C64 C 0.6772(2) 0.2514(5) 0.6214(5) 0.059(3) Uani 1 1 d . . . . .
H64 H 0.675972 0.232658 0.577693 0.071 Uiso 1 1 calc R . . . .
C34 C 0.57657(17) 0.2841(4) 0.8619(4) 0.0416(19) Uani 1 1 d . . . . .
C20 C 0.51745(17) 0.6487(5) 0.8839(5) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.526292 0.685940 0.914352 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.498176 0.633102 0.900307 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.515297 0.672897 0.840669 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.53410(19) 0.3170(5) 0.5450(5) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.545608 0.311683 0.504718 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.514093 0.298733 0.537120 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.543049 0.285807 0.579869 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.59279(18) 0.3442(5) 0.9636(4) 0.0414(19) Uani 1 1 d . . . . .
C37 C 0.6045(2) 0.2748(5) 0.9826(5) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.614087 0.271311 1.023775 0.065 Uiso 1 1 calc R . . . .
C59 C 0.6858(7) 0.6590(13) 0.6012(12) 0.054(5) Uani 0.57(3) 1 d . U P A 1
H59 H 0.681845 0.602566 0.608440 0.065 Uiso 0.57(3) 1 calc R . P A 1
C36 C 0.6028(2) 0.2109(5) 0.9442(5) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.610958 0.163279 0.958983 0.072 Uiso 1 1 calc R . . . .
C35 C 0.58913(19) 0.2144(5) 0.8831(5) 0.052(2) Uani 1 1 d . . . . .
H35 H 0.588364 0.169568 0.855963 0.063 Uiso 1 1 calc R . . . .
C12 C 0.51258(19) 0.3805(6) 0.6835(5) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.521166 0.328349 0.682681 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.491322 0.376659 0.678139 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.517041 0.405456 0.725512 0.093 Uiso 1 1 calc GR . . . .
C15 C 0.5459(2) 0.4645(7) 0.4521(4) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.562145 0.500339 0.444158 0.104 Uiso 1 1 calc GR . . . .
H15B H 0.528720 0.481391 0.427114 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.551513 0.412064 0.438184 0.104 Uiso 1 1 calc GR . . . .
C71 C 0.68473(19) 0.3244(5) 0.8227(4) 0.047(2) Uani 1 1 d . . . . .
H71 H 0.691873 0.379242 0.823186 0.056 Uiso 1 1 calc R . . . .
C42 C 0.5949(2) 0.4131(5) 1.0083(4) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.596587 0.459869 0.979537 0.063 Uiso 0.55(3) 1 calc R . P B 1
H42A H 0.583590 0.457423 0.989384 0.063 Uiso 0.45(3) 1 calc R . P B 2
C23 C 0.59459(18) 0.7852(4) 0.8352(4) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.597850 0.819883 0.799701 0.052 Uiso 1 1 calc R . . . .
C28 C 0.60046(19) 0.6906(5) 0.7070(4) 0.046(2) Uani 1 1 d . . . . .
H28A H 0.608514 0.743228 0.703370 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.594473 0.672396 0.663476 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.615400 0.655700 0.724790 0.069 Uiso 1 1 calc GR . . . .
C45 C 0.75022(18) 0.3672(5) 0.7107(5) 0.051(2) Uani 1 1 d . . . . .
H45A H 0.744510 0.326765 0.742004 0.077 Uiso 1 1 calc GR . . . .
H45B H 0.770317 0.383821 0.719817 0.077 Uiso 1 1 calc GR . . . .
H45C H 0.749056 0.346520 0.666005 0.077 Uiso 1 1 calc GR . . . .
C49 C 0.74871(17) 0.6487(5) 0.7354(4) 0.046(2) Uani 1 1 d . . . . .
H49A H 0.741749 0.689779 0.705992 0.069 Uiso 1 1 calc GR . . . .
H49B H 0.768759 0.634346 0.723403 0.069 Uiso 1 1 calc GR . . . .
H49C H 0.748389 0.667588 0.780726 0.069 Uiso 1 1 calc GR . . . .
C57 C 0.6629(2) 0.6476(6) 0.8963(5) 0.069(3) Uani 1 1 d . . . . .
H57A H 0.653658 0.697506 0.906630 0.103 Uiso 1 1 calc GR . . . .
H57B H 0.668117 0.620971 0.937166 0.103 Uiso 1 1 calc GR . . . .
H57C H 0.649257 0.615388 0.871219 0.103 Uiso 1 1 calc GR . . . .
C24 C 0.6019(2) 0.8080(5) 0.8982(4) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.610105 0.857975 0.905336 0.063 Uiso 1 1 calc R . . . .
C16 C 0.5179(2) 0.3693(6) 0.9212(6) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.517968 0.326031 0.889975 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.497860 0.388298 0.926899 0.110 Uiso 1 1 calc GR . . . .
H16C H 0.525539 0.351440 0.963526 0.110 Uiso 1 1 calc GR . . . .
C29 C 0.55104(19) 0.7474(5) 0.7265(4) 0.052(2) Uani 1 1 d . . . . .
H29A H 0.533153 0.743073 0.752698 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.546676 0.734541 0.680674 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.558524 0.800660 0.729013 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.5842(2) 0.2741(5) 0.7404(5) 0.061(3) Uani 1 1 d . . . . .
H40A H 0.599491 0.313756 0.745021 0.092 Uiso 1 1 calc GR . . . .
H40B H 0.574724 0.279675 0.697596 0.092 Uiso 1 1 calc GR . . . .
H40C H 0.593079 0.222394 0.743715 0.092 Uiso 1 1 calc GR . . . .
C52 C 0.6729(2) 0.7756(6) 0.7921(6) 0.068(3) Uani 1 1 d . . . . .
H52 H 0.668975 0.800717 0.832675 0.081 Uiso 1 1 calc R . . . .
C56 C 0.69072(18) 0.6618(6) 0.8555(4) 0.055(2) Uani 1 1 d . . . . .
H56 H 0.699753 0.610229 0.845647 0.067 Uiso 1 1 calc R . . . .
C14 C 0.5366(2) 0.6158(5) 0.5392(5) 0.066(3) Uani 1 1 d . . . . .
H14A H 0.540468 0.650788 0.576149 0.100 Uiso 1 1 calc GR . . . .
H14B H 0.517975 0.629987 0.518632 0.100 Uiso 1 1 calc GR . . . .
H14C H 0.552411 0.620327 0.507012 0.100 Uiso 1 1 calc GR . . . .
C65 C 0.6677(2) 0.2060(5) 0.6723(6) 0.067(3) Uani 1 1 d . . . . .
H65 H 0.659637 0.156425 0.662821 0.081 Uiso 1 1 calc R . . . .
C30 C 0.5826(2) 0.6341(5) 1.0001(4) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.574013 0.583492 0.985687 0.062 Uiso 0.69(2) 1 calc R . P C 1
H30A H 0.586156 0.580895 0.982034 0.062 Uiso 0.31(2) 1 calc R . P C 2
C54 C 0.6719(2) 0.7789(5) 0.6751(7) 0.068(3) Uani 1 1 d . . . . .
H54 H 0.667674 0.806677 0.635903 0.082 Uiso 1 1 calc R . . . .
C66 C 0.66939(19) 0.2295(5) 0.7367(5) 0.054(2) Uani 1 1 d . . . . .
H66 H 0.662504 0.196278 0.770563 0.065 Uiso 1 1 calc R . . . .
C53 C 0.6677(2) 0.8136(6) 0.7348(8) 0.081(4) Uani 1 1 d . . . . .
H53 H 0.660966 0.865815 0.736209 0.097 Uiso 1 1 calc R . . . .
C70 C 0.6738(2) 0.4079(7) 0.5384(5) 0.075(3) Uani 1 1 d . . . . .
H70A H 0.662671 0.365978 0.517573 0.112 Uiso 1 1 calc GR . . . .
H70B H 0.681404 0.443002 0.504670 0.112 Uiso 1 1 calc GR . . . .
H70C H 0.660999 0.436828 0.568226 0.112 Uiso 1 1 calc GR . . . .
C73 C 0.6561(2) 0.3225(6) 0.8614(5) 0.075(3) Uani 1 1 d . . . . .
H73A H 0.641737 0.356597 0.840288 0.113 Uiso 1 1 calc GR . . . .
H73B H 0.659642 0.340315 0.906308 0.113 Uiso 1 1 calc GR . . . .
H73C H 0.648494 0.269225 0.862360 0.113 Uiso 1 1 calc GR . . . .
C41 C 0.5381(2) 0.2217(5) 0.7888(6) 0.075(3) Uani 1 1 d . . . . .
H41A H 0.547264 0.170238 0.788407 0.112 Uiso 1 1 calc GR . . . .
H41B H 0.527020 0.229193 0.748134 0.112 Uiso 1 1 calc GR . . . .
H41C H 0.524786 0.225510 0.826384 0.112 Uiso 1 1 calc GR . . . .
C72 C 0.7077(2) 0.2753(7) 0.8570(5) 0.088(4) Uani 1 1 d . . . . .
H72A H 0.700711 0.221689 0.860728 0.131 Uiso 1 1 calc GR . . . .
H72B H 0.711352 0.296339 0.900940 0.131 Uiso 1 1 calc GR . . . .
H72C H 0.725898 0.276265 0.831602 0.131 Uiso 1 1 calc GR . . . .
C31 C 0.6094(8) 0.6186(14) 1.0355(17) 0.065(7) Uani 0.69(2) 1 d . U P C 1
H31A H 0.622758 0.589019 1.007585 0.097 Uiso 0.69(2) 1 calc GR . P C 1
H31B H 0.604886 0.588491 1.075062 0.097 Uiso 0.69(2) 1 calc GR . P C 1
H31C H 0.618541 0.667869 1.048043 0.097 Uiso 0.69(2) 1 calc GR . P C 1
C69 C 0.7190(3) 0.3286(8) 0.5301(6) 0.102(4) Uani 1 1 d . . . . .
H69A H 0.735025 0.304974 0.555175 0.153 Uiso 1 1 calc GR . . . .
H69B H 0.727120 0.364099 0.497277 0.153 Uiso 1 1 calc GR . . . .
H69C H 0.707749 0.287754 0.508169 0.153 Uiso 1 1 calc GR . . . .
C32 C 0.5605(4) 0.6748(12) 1.0499(8) 0.065(5) Uani 0.69(2) 1 d . U P C 1
H32A H 0.569206 0.722920 1.066523 0.097 Uiso 0.69(2) 1 calc GR . P C 1
H32B H 0.556498 0.639655 1.086643 0.097 Uiso 0.69(2) 1 calc GR . P C 1
H32C H 0.542147 0.686798 1.027151 0.097 Uiso 0.69(2) 1 calc GR . P C 1
C58 C 0.7127(2) 0.7089(8) 0.8976(6) 0.101(5) Uani 1 1 d . . . . .
H58A H 0.730738 0.716987 0.872655 0.151 Uiso 1 1 calc GR . . . .
H58B H 0.717079 0.680128 0.937865 0.151 Uiso 1 1 calc GR . . . .
H58C H 0.704065 0.759274 0.908845 0.151 Uiso 1 1 calc GR . . . .
C43 C 0.6216(7) 0.4123(16) 1.0511(13) 0.082(7) Uani 0.55(3) 1 d . U P B 1
H43A H 0.620354 0.368907 1.081974 0.123 Uiso 0.55(3) 1 calc GR . P B 1
H43B H 0.622793 0.461303 1.075420 0.123 Uiso 0.55(3) 1 calc GR . P B 1
H43C H 0.639075 0.406376 1.023692 0.123 Uiso 0.55(3) 1 calc GR . P B 1
C44 C 0.5674(6) 0.4252(17) 1.0511(11) 0.079(8) Uani 0.55(3) 1 d . U P B 1
H44A H 0.550351 0.432817 1.022765 0.119 Uiso 0.55(3) 1 calc GR . P B 1
H44B H 0.570139 0.471077 1.078869 0.119 Uiso 0.55(3) 1 calc GR . P B 1
H44C H 0.564364 0.379403 1.078782 0.119 Uiso 0.55(3) 1 calc GR . P B 1
C144 C 0.5823(10) 0.392(2) 1.0784(15) 0.100(14) Uani 0.45(3) 1 d . U P B 2
H14D H 0.561333 0.381546 1.074951 0.150 Uiso 0.45(3) 1 calc GR . P B 2
H14E H 0.585560 0.435765 1.108331 0.150 Uiso 0.45(3) 1 calc GR . P B 2
H14F H 0.592373 0.345914 1.095283 0.150 Uiso 0.45(3) 1 calc GR . P B 2
C143 C 0.6278(8) 0.437(2) 1.0163(17) 0.086(8) Uani 0.45(3) 1 d . U P B 2
H14G H 0.629856 0.471802 1.054042 0.128 Uiso 0.45(3) 1 calc GR . P B 2
H14H H 0.634441 0.463664 0.976550 0.128 Uiso 0.45(3) 1 calc GR . P B 2
H14I H 0.639733 0.390382 1.023340 0.128 Uiso 0.45(3) 1 calc GR . P B 2
C131 C 0.6108(19) 0.648(3) 1.048(4) 0.063(9) Uani 0.31(2) 1 d . U P C 2
H13D H 0.628823 0.645154 1.021533 0.094 Uiso 0.31(2) 1 calc GR . P C 2
H13E H 0.611267 0.607766 1.081644 0.094 Uiso 0.31(2) 1 calc GR . P C 2
H13F H 0.609397 0.699209 1.068221 0.094 Uiso 0.31(2) 1 calc GR . P C 2
C132 C 0.5544(8) 0.626(3) 1.0328(18) 0.065(6) Uani 0.31(2) 1 d . U P C 2
H13G H 0.547241 0.677618 1.045584 0.098 Uiso 0.31(2) 1 calc GR . P C 2
H13H H 0.556651 0.593698 1.071912 0.098 Uiso 0.31(2) 1 calc GR . P C 2
H13I H 0.540380 0.601882 1.002772 0.098 Uiso 0.31(2) 1 calc GR . P C 2
C180 C 0.7383(9) 0.479(3) 0.9259(13) 0.080(8) Uiso 0.241(10) 1 d D U P D 1
H18A H 0.721267 0.461132 0.900243 0.096 Uiso 0.241(10) 1 calc R . P D 1
H18B H 0.741020 0.535457 0.916782 0.096 Uiso 0.241(10) 1 calc R . P D 1
C181 C 0.7324(9) 0.468(3) 0.9972(14) 0.085(9) Uiso 0.241(10) 1 d D U P D 1
H18C H 0.729670 0.412183 1.006252 0.102 Uiso 0.241(10) 1 calc R . P D 1
H18D H 0.749526 0.486263 1.022807 0.102 Uiso 0.241(10) 1 calc R . P D 1
C183 C 0.6987(10) 0.496(3) 1.0886(16) 0.075(8) Uiso 0.241(10) 1 d D U P D 1
H18E H 0.694575 0.440117 1.094143 0.112 Uiso 0.241(10) 1 calc GR . P D 1
H18F H 0.681463 0.525885 1.101289 0.112 Uiso 0.241(10) 1 calc GR . P D 1
H18G H 0.715321 0.510239 1.116308 0.112 Uiso 0.241(10) 1 calc GR . P D 1
C179 C 0.7650(8) 0.436(3) 0.9051(17) 0.066(9) Uiso 0.241(10) 1 d D U P D 1
H17A H 0.769088 0.447190 0.858846 0.099 Uiso 0.241(10) 1 calc GR . P D 1
H17B H 0.761672 0.380185 0.910627 0.099 Uiso 0.241(10) 1 calc GR . P D 1
H17C H 0.781644 0.452218 0.931975 0.099 Uiso 0.241(10) 1 calc GR . P D 1
C182 C 0.7059(9) 0.512(3) 1.0187(16) 0.095(9) Uiso 0.241(10) 1 d D U P D 1
H18H H 0.689136 0.496441 0.990765 0.114 Uiso 0.241(10) 1 calc R . P D 1
H18I H 0.709275 0.567913 1.012835 0.114 Uiso 0.241(10) 1 calc R . P D 1
C80 C 0.7486(8) 0.447(2) 0.9681(15) 0.090(9) Uiso 0.259(10) 1 d D U P D 2
H80A H 0.745822 0.389548 0.969011 0.108 Uiso 0.259(10) 1 calc R . P D 2
H80B H 0.763948 0.459802 1.000432 0.108 Uiso 0.259(10) 1 calc R . P D 2
C81 C 0.7208(8) 0.485(3) 0.9875(13) 0.091(9) Uiso 0.259(10) 1 d D U P D 2
H81A H 0.704985 0.467627 0.957774 0.109 Uiso 0.259(10) 1 calc R . P D 2
H81B H 0.722962 0.541770 0.982665 0.109 Uiso 0.259(10) 1 calc R . P D 2
C79 C 0.7586(9) 0.470(2) 0.9017(16) 0.072(8) Uiso 0.259(10) 1 d D U P D 2
H79A H 0.742057 0.467766 0.871097 0.108 Uiso 0.259(10) 1 calc GR . P D 2
H79B H 0.774019 0.434752 0.886900 0.108 Uiso 0.259(10) 1 calc GR . P D 2
H79C H 0.766194 0.523234 0.903325 0.108 Uiso 0.259(10) 1 calc GR . P D 2
C82 C 0.7125(9) 0.467(2) 1.0565(15) 0.082(9) Uiso 0.259(10) 1 d D U P D 2
H82A H 0.730375 0.463017 1.083822 0.098 Uiso 0.259(10) 1 calc R . P D 2
H82B H 0.702509 0.415566 1.057988 0.098 Uiso 0.259(10) 1 calc R . P D 2
C83 C 0.6927(10) 0.527(2) 1.0838(17) 0.070(9) Uiso 0.259(10) 1 d D U P D 2
H83A H 0.680373 0.548230 1.048736 0.105 Uiso 0.259(10) 1 calc GR . P D 2
H83B H 0.704513 0.569500 1.102666 0.105 Uiso 0.259(10) 1 calc GR . P D 2
H83C H 0.680381 0.504669 1.118056 0.105 Uiso 0.259(10) 1 calc GR . P D 2
C277 C 0.6220(5) 0.0111(17) 0.8333(9) 0.076(4) Uiso 0.399(3) 1 d D U P E 1
H27A H 0.617002 -0.041753 0.848696 0.091 Uiso 0.399(3) 1 calc R . P E 1
H27B H 0.609390 0.049053 0.856307 0.091 Uiso 0.399(3) 1 calc R . P E 1
C278 C 0.6541(5) 0.0286(19) 0.8460(12) 0.075(4) Uiso 0.399(3) 1 d D U P E 1
H27C H 0.658000 0.025334 0.893163 0.113 Uiso 0.399(3) 1 calc R . P E 1
H27D H 0.666236 -0.009353 0.822740 0.113 Uiso 0.399(3) 1 calc R . P E 1
H27E H 0.658666 0.080952 0.830309 0.113 Uiso 0.399(3) 1 calc R . P E 1
C276 C 0.6180(5) 0.0174(18) 0.7597(9) 0.083(4) Uiso 0.399(3) 1 d D U P E 1
H27F H 0.618238 0.072809 0.746719 0.100 Uiso 0.399(3) 1 calc R . P E 1
H27G H 0.634475 -0.008886 0.737298 0.100 Uiso 0.399(3) 1 calc R . P E 1
C274 C 0.5672(5) -0.0102(19) 0.7905(14) 0.091(4) Uiso 0.399(3) 1 d D U P E 1
H27H H 0.548955 -0.034138 0.775572 0.137 Uiso 0.399(3) 1 calc R . P E 1
H27I H 0.573906 -0.035933 0.830605 0.137 Uiso 0.399(3) 1 calc R . P E 1
H27J H 0.563894 0.045070 0.799341 0.137 Uiso 0.399(3) 1 calc R . P E 1
C275 C 0.5899(5) -0.0185(17) 0.7386(10) 0.086(4) Uiso 0.399(3) 1 d D U P E 1
H27K H 0.593097 -0.074256 0.729094 0.104 Uiso 0.399(3) 1 calc R . P E 1
H27L H 0.583071 0.006856 0.697788 0.104 Uiso 0.399(3) 1 calc R . P E 1
C78 C 0.6435(8) 0.024(3) 0.8658(15) 0.074(5) Uiso 0.265(3) 1 d D U P F 2
H78A H 0.664580 0.034759 0.866636 0.111 Uiso 0.265(3) 1 calc R . P F 2
H78B H 0.633198 0.063436 0.891641 0.111 Uiso 0.265(3) 1 calc R . P F 2
H78C H 0.639828 -0.027447 0.884591 0.111 Uiso 0.265(3) 1 calc R . P F 2
C77 C 0.6328(6) 0.026(3) 0.7966(14) 0.082(4) Uiso 0.265(3) 1 d D U P F 2
H77A H 0.643329 -0.013316 0.770238 0.099 Uiso 0.265(3) 1 calc R . P F 2
H77B H 0.636684 0.077785 0.777305 0.099 Uiso 0.265(3) 1 calc R . P F 2
C76 C 0.6005(6) 0.010(3) 0.7953(13) 0.081(4) Uiso 0.265(3) 1 d D U P F 2
H76A H 0.596480 -0.041690 0.815421 0.097 Uiso 0.265(3) 1 calc R . P F 2
H76B H 0.589832 0.049655 0.820673 0.097 Uiso 0.265(3) 1 calc R . P F 2
C75 C 0.5903(7) 0.010(3) 0.7253(13) 0.086(4) Uiso 0.265(3) 1 d D U P F 2
H75A H 0.598819 0.055239 0.702139 0.103 Uiso 0.265(3) 1 calc R . P F 2
H75B H 0.597078 -0.037793 0.702979 0.103 Uiso 0.265(3) 1 calc R . P F 2
C74 C 0.5576(7) 0.014(3) 0.7230(19) 0.088(5) Uiso 0.265(3) 1 d D U P F 2
H74A H 0.551070 0.014582 0.677245 0.132 Uiso 0.265(3) 1 calc R . P F 2
H74B H 0.549274 -0.030848 0.745586 0.132 Uiso 0.265(3) 1 calc R . P F 2
H74C H 0.551011 0.061979 0.744748 0.132 Uiso 0.265(3) 1 calc R . P F 2
C178 C 0.6619(5) 0.0290(18) 0.7694(15) 0.075(4) Uiso 0.336(3) 1 d D U P G 3
H17D H 0.677141 0.041344 0.737270 0.112 Uiso 0.336(3) 1 calc R . P G 3
H17E H 0.659967 0.072040 0.800554 0.112 Uiso 0.336(3) 1 calc R . P G 3
H17F H 0.667218 -0.018460 0.793074 0.112 Uiso 0.336(3) 1 calc R . P G 3
C177 C 0.6333(5) 0.017(2) 0.7346(11) 0.077(4) Uiso 0.336(3) 1 d D U P G 3
H17G H 0.635103 -0.026246 0.702722 0.092 Uiso 0.336(3) 1 calc R . P G 3
H17H H 0.627832 0.064503 0.710223 0.092 Uiso 0.336(3) 1 calc R . P G 3
C176 C 0.6099(4) -0.002(2) 0.7843(12) 0.080(4) Uiso 0.336(3) 1 d D U P G 3
H17I H 0.609081 -0.059034 0.790472 0.095 Uiso 0.336(3) 1 calc R . P G 3
H17J H 0.615265 0.021652 0.826904 0.095 Uiso 0.336(3) 1 calc R . P G 3
C175 C 0.5807(5) 0.0266(15) 0.7641(17) 0.084(4) Uiso 0.336(3) 1 d D U P G 3
H17K H 0.583190 0.072874 0.735860 0.101 Uiso 0.336(3) 1 calc R . P G 3
H17L H 0.569698 0.042810 0.803619 0.101 Uiso 0.336(3) 1 calc R . P G 3
C174 C 0.5632(7) -0.0326(19) 0.7279(18) 0.088(5) Uiso 0.336(3) 1 d D U P G 3
H17M H 0.544180 -0.010441 0.715876 0.133 Uiso 0.336(3) 1 calc R . P G 3
H17N H 0.573698 -0.048072 0.688088 0.133 Uiso 0.336(3) 1 calc R . P G 3
H17O H 0.560197 -0.078155 0.755890 0.133 Uiso 0.336(3) 1 calc R . P G 3
C61 C 0.6620(7) 0.6907(16) 0.5544(16) 0.084(6) Uani 0.57(3) 1 d . U P A 1
H61A H 0.643238 0.693006 0.577495 0.126 Uiso 0.57(3) 1 calc GR . P A 1
H61B H 0.660249 0.656254 0.516326 0.126 Uiso 0.57(3) 1 calc GR . P A 1
H61C H 0.667481 0.742896 0.539657 0.126 Uiso 0.57(3) 1 calc GR . P A 1
C60 C 0.7140(5) 0.6662(18) 0.5772(11) 0.093(6) Uani 0.57(3) 1 d . U P A 1
H60A H 0.720189 0.720677 0.579855 0.139 Uiso 0.57(3) 1 calc GR . P A 1
H60B H 0.714590 0.649114 0.531377 0.139 Uiso 0.57(3) 1 calc GR . P A 1
H60C H 0.727301 0.634038 0.603379 0.139 Uiso 0.57(3) 1 calc GR . P A 1
C159 C 0.6876(9) 0.676(2) 0.6115(19) 0.056(6) Uiso 0.43(3) 1 d . U P A 2
H159 H 0.695651 0.623231 0.618819 0.067 Uiso 0.43(3) 1 calc R . P A 2
C161 C 0.6651(11) 0.666(2) 0.560(2) 0.088(7) Uiso 0.43(3) 1 d . U P A 2
H16D H 0.649678 0.631444 0.576371 0.132 Uiso 0.43(3) 1 calc GR . P A 2
H16E H 0.674063 0.643504 0.520987 0.132 Uiso 0.43(3) 1 calc GR . P A 2
H16F H 0.656510 0.716699 0.549120 0.132 Uiso 0.43(3) 1 calc GR . P A 2
C160 C 0.7132(7) 0.722(2) 0.5713(16) 0.094(7) Uiso 0.43(3) 1 d . U P A 2
H16G H 0.708396 0.777764 0.569218 0.141 Uiso 0.43(3) 1 calc GR . P A 2
H16H H 0.714566 0.701300 0.526802 0.141 Uiso 0.43(3) 1 calc GR . P A 2
H16I H 0.731926 0.715447 0.593894 0.141 Uiso 0.43(3) 1 calc GR . 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
Re1 C1 2.019(6) . ?
Re1 C9 2.298(7) . ?
Re1 C4 1.880(8) . ?
Re1 C10 2.332(7) . ?
Re1 C7 2.348(7) . ?
Re1 C5 1.888(7) . ?
Re1 C6 2.321(7) . ?
Re1 C8 2.346(7) . ?
Al2 O2 1.784(5) . ?
Al2 N3 1.884(6) . ?
Al2 N4 1.879(6) . ?
Al2 C3 1.993(8) . ?
Al2 C2 2.331(8) . ?
Al1 O1 1.744(5) . ?
Al1 O3 1.716(6) . ?
Al1 N1 1.885(6) . ?
Al1 N2 1.884(6) . ?
O2 C2 1.410(9) . ?
O1 C1 1.366(8) . ?
O3 C3 1.321(9) . ?
N3 C50 1.448(8) . ?
N3 C48 1.349(8) . ?
N4 C62 1.453(8) . ?
N4 C46 1.330(8) . ?
N1 C21 1.450(9) . ?
N1 C19 1.343(8) . ?
N2 C33 1.468(9) . ?
N2 C17 1.335(9) . ?
O5 C5 1.150(8) . ?
O4 C4 1.165(9) . ?
C1 C2 1.482(9) . ?
C3 C2 1.382(10) . ?
C62 C63 1.409(10) . ?
C62 C67 1.412(11) . ?
C63 C68 1.511(12) . ?
C63 C64 1.383(11) . ?
C9 C10 1.435(11) . ?
C9 C8 1.422(11) . ?
C9 C14 1.520(11) . ?
C21 C22 1.397(10) . ?
C21 C26 1.419(10) . ?
C50 C55 1.398(11) . ?
C50 C51 1.396(11) . ?
C48 C47 1.382(10) . ?
C48 C49 1.503(9) . ?
C10 C6 1.385(11) . ?
C10 C15 1.526(11) . ?
C19 C18 1.391(10) . ?
C19 C20 1.500(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(11) . ?
C25 C24 1.361(12) . ?
C7 C6 1.428(10) . ?
C7 C8 1.409(11) . ?
C7 C12 1.496(11) . ?
C22 C27 1.525(10) . ?
C22 C23 1.398(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C8 1.496(11) . ?
C46 C47 1.382(10) . ?
C46 C45 1.510(10) . ?
C6 C11 1.496(11) . ?
C47 H47 0.9500 . ?
C33 C34 1.387(11) . ?
C33 C38 1.411(10) . ?
C17 C18 1.407(11) . ?
C17 C16 1.510(11) . ?
C27 H27 1.0000 . ?
C27 C28 1.531(11) . ?
C27 C29 1.517(10) . ?
C55 C59 1.64(3) . ?
C55 C54 1.381(12) . ?
C55 C159 1.34(4) . ?
C18 H18 0.9500 . ?
C68 H68 1.0000 . ?
C68 C70 1.511(12) . ?
C68 C69 1.530(12) . ?
C26 C30 1.504(11) . ?
C39 H39 1.0000 . ?
C39 C34 1.535(11) . ?
C39 C40 1.516(13) . ?
C39 C41 1.530(11) . ?
C67 C71 1.497(11) . ?
C67 C66 1.387(11) . ?
C51 C52 1.383(12) . ?
C51 C56 1.497(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.371(14) . ?
C34 C35 1.400(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C38 C37 1.365(11) . ?
C38 C42 1.498(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.352(13) . ?
C59 H59 1.0000 . ?
C59 C61 1.55(4) . ?
C59 C60 1.39(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(12) . ?
C35 H35 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C73 1.529(12) . ?
C71 C72 1.519(12) . ?
C42 H42 1.0000 . ?
C42 H42A 1.0000 . ?
C42 C43 1.50(2) . ?
C42 C44 1.54(2) . ?
C42 C144 1.58(3) . ?
C42 C143 1.57(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.539(12) . ?
C24 H24 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.361(16) . ?
C56 H56 1.0000 . ?
C56 C58 1.548(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.376(13) . ?
C30 H30 1.0000 . ?
C30 H30A 1.0000 . ?
C30 C31 1.44(4) . ?
C30 C32 1.596(17) . ?
C30 C131 1.63(8) . ?
C30 C132 1.46(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.370(16) . ?
C66 H66 0.9500 . ?
C53 H53 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C180 C181 1.492(9) . ?
C180 C179 1.491(9) . ?
C181 H18C 0.9900 . ?
C181 H18D 0.9900 . ?
C181 C182 1.488(9) . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 C182 1.489(9) . ?
C179 H17A 0.9800 . ?
C179 H17B 0.9800 . ?
C179 H17C 0.9800 . ?
C182 H18H 0.9900 . ?
C182 H18I 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.483(9) . ?
C80 C79 1.485(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.492(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.492(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C277 H27A 0.9900 . ?
C277 H27B 0.9900 . ?
C277 C278 1.517(9) . ?
C277 C276 1.516(9) . ?
C278 H27C 0.9800 . ?
C278 H27D 0.9800 . ?
C278 H27E 0.9800 . ?
C276 H27F 0.9900 . ?
C276 H27G 0.9900 . ?
C276 C275 1.488(8) . ?
C274 H27H 0.9800 . ?
C274 H27I 0.9800 . ?
C274 H27J 0.9800 . ?
C274 C275 1.489(9) . ?
C275 H27K 0.9900 . ?
C275 H27L 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C77 1.494(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.505(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.501(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.499(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C178 C177 1.504(9) . ?
C177 H17G 0.9900 . ?
C177 H17H 0.9900 . ?
C177 C176 1.507(9) . ?
C176 H17I 0.9900 . ?
C176 H17J 0.9900 . ?
C176 C175 1.484(9) . ?
C175 H17K 0.9900 . ?
C175 H17L 0.9900 . ?
C175 C174 1.490(9) . ?
C174 H17M 0.9800 . ?
C174 H17N 0.9800 . ?
C174 H17O 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C159 H159 1.0000 . ?
C159 C161 1.48(6) . ?
C159 C160 1.63(5) . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C160 H16I 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
C1 Re1 C9 124.4(3) . . ?
C1 Re1 C10 158.1(3) . . ?
C1 Re1 C7 105.3(3) . . ?
C1 Re1 C6 137.8(3) . . ?
C1 Re1 C8 99.0(3) . . ?
C9 Re1 C10 36.1(3) . . ?
C9 Re1 C7 58.8(3) . . ?
C9 Re1 C6 59.1(3) . . ?
C9 Re1 C8 35.6(3) . . ?
C4 Re1 C1 95.4(3) . . ?
C4 Re1 C9 94.4(3) . . ?
C4 Re1 C10 96.3(3) . . ?
C4 Re1 C7 152.4(3) . . ?
C4 Re1 C5 86.1(3) . . ?
C4 Re1 C6 126.8(3) . . ?
C4 Re1 C8 124.6(3) . . ?
C10 Re1 C7 58.5(3) . . ?
C10 Re1 C8 59.2(3) . . ?
C5 Re1 C1 84.7(3) . . ?
C5 Re1 C9 150.6(3) . . ?
C5 Re1 C10 114.5(3) . . ?
C5 Re1 C7 113.4(3) . . ?
C5 Re1 C6 97.4(3) . . ?
C5 Re1 C8 148.1(3) . . ?
C6 Re1 C10 34.6(3) . . ?
C6 Re1 C7 35.6(3) . . ?
C6 Re1 C8 58.9(3) . . ?
C8 Re1 C7 34.9(3) . . ?
O2 Al2 N3 121.1(3) . . ?
O2 Al2 N4 113.9(2) . . ?
O2 Al2 C3 73.4(3) . . ?
O2 Al2 C2 37.2(2) . . ?
N3 Al2 C3 125.2(3) . . ?
N3 Al2 C2 133.9(2) . . ?
N4 Al2 N3 96.1(2) . . ?
N4 Al2 C3 128.0(3) . . ?
N4 Al2 C2 128.8(2) . . ?
C3 Al2 C2 36.2(3) . . ?
O1 Al1 N1 107.7(3) . . ?
O1 Al1 N2 107.8(3) . . ?
O3 Al1 O1 108.2(3) . . ?
O3 Al1 N1 117.6(3) . . ?
O3 Al1 N2 116.9(3) . . ?
N2 Al1 N1 98.0(3) . . ?
C2 O2 Al2 93.0(4) . . ?
C1 O1 Al1 126.2(4) . . ?
C3 O3 Al1 117.1(5) . . ?
C50 N3 Al2 118.1(4) . . ?
C48 N3 Al2 124.4(4) . . ?
C48 N3 C50 117.5(5) . . ?
C62 N4 Al2 117.0(4) . . ?
C46 N4 Al2 125.2(5) . . ?
C46 N4 C62 117.8(6) . . ?
C21 N1 Al1 125.9(4) . . ?
C19 N1 Al1 115.8(5) . . ?
C19 N1 C21 118.0(6) . . ?
C33 N2 Al1 124.5(5) . . ?
C17 N2 Al1 117.4(5) . . ?
C17 N2 C33 117.9(6) . . ?
O1 C1 Re1 119.3(5) . . ?
O1 C1 C2 110.8(5) . . ?
C2 C1 Re1 129.7(5) . . ?
O3 C3 Al2 149.7(6) . . ?
O3 C3 C2 125.0(8) . . ?
C2 C3 Al2 85.3(5) . . ?
C63 C62 N4 119.1(7) . . ?
C63 C62 C67 123.1(7) . . ?
C67 C62 N4 117.8(6) . . ?
C62 C63 C68 123.4(7) . . ?
C64 C63 C62 117.1(8) . . ?
C64 C63 C68 119.5(8) . . ?
C10 C9 Re1 73.2(4) . . ?
C10 C9 C14 126.2(8) . . ?
C8 C9 Re1 74.0(4) . . ?
C8 C9 C10 108.0(7) . . ?
C8 C9 C14 125.4(8) . . ?
C14 C9 Re1 124.5(5) . . ?
O2 C2 Al2 49.8(3) . . ?
O2 C2 C1 119.6(6) . . ?
C1 C2 Al2 168.9(5) . . ?
C3 C2 Al2 58.5(4) . . ?
C3 C2 O2 108.3(6) . . ?
C3 C2 C1 132.1(7) . . ?
C22 C21 N1 120.2(6) . . ?
C22 C21 C26 121.7(7) . . ?
C26 C21 N1 118.2(6) . . ?
C55 C50 N3 118.0(7) . . ?
C51 C50 N3 119.5(7) . . ?
C51 C50 C55 122.5(7) . . ?
N3 C48 C47 123.1(6) . . ?
N3 C48 C49 120.3(6) . . ?
C47 C48 C49 116.6(7) . . ?
O4 C4 Re1 170.4(7) . . ?
C9 C10 Re1 70.6(4) . . ?
C9 C10 C15 123.8(8) . . ?
C6 C10 Re1 72.2(4) . . ?
C6 C10 C9 107.7(7) . . ?
C6 C10 C15 128.5(8) . . ?
C15 C10 Re1 123.8(6) . . ?
N1 C19 C18 122.8(7) . . ?
N1 C19 C20 120.4(7) . . ?
C18 C19 C20 116.9(7) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(8) . . ?
C6 C7 Re1 71.2(4) . . ?
C6 C7 C12 126.6(7) . . ?
C8 C7 Re1 72.5(4) . . ?
C8 C7 C6 108.1(6) . . ?
C8 C7 C12 124.5(7) . . ?
C12 C7 Re1 130.2(5) . . ?
C21 C22 C27 124.0(6) . . ?
C21 C22 C23 117.4(7) . . ?
C23 C22 C27 118.6(7) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
O5 C5 Re1 178.3(7) . . ?
N4 C46 C47 123.1(6) . . ?
N4 C46 C45 120.5(6) . . ?
C47 C46 C45 116.4(7) . . ?
C10 C6 Re1 73.1(4) . . ?
C10 C6 C7 108.8(7) . . ?
C10 C6 C11 126.0(8) . . ?
C7 C6 Re1 73.2(4) . . ?
C7 C6 C11 125.1(8) . . ?
C11 C6 Re1 123.3(5) . . ?
C48 C47 C46 127.4(7) . . ?
C48 C47 H47 116.3 . . ?
C46 C47 H47 116.3 . . ?
C9 C8 Re1 70.3(4) . . ?
C9 C8 C13 128.2(8) . . ?
C7 C8 Re1 72.6(4) . . ?
C7 C8 C9 107.4(6) . . ?
C7 C8 C13 124.1(8) . . ?
C13 C8 Re1 127.1(5) . . ?
C34 C33 N2 119.8(7) . . ?
C34 C33 C38 120.9(7) . . ?
C38 C33 N2 119.3(7) . . ?
N2 C17 C18 122.2(7) . . ?
N2 C17 C16 121.2(8) . . ?
C18 C17 C16 116.6(7) . . ?
C22 C27 H27 108.0 . . ?
C22 C27 C28 111.7(7) . . ?
C28 C27 H27 108.0 . . ?
C29 C27 C22 111.3(6) . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 109.8(6) . . ?
C50 C55 C59 121.2(9) . . ?
C54 C55 C50 117.6(9) . . ?
C54 C55 C59 121.2(11) . . ?
C159 C55 C50 126.3(18) . . ?
C159 C55 C54 115.9(19) . . ?
C19 C18 C17 127.6(7) . . ?
C19 C18 H18 116.2 . . ?
C17 C18 H18 116.2 . . ?
C63 C68 H68 107.6 . . ?
C63 C68 C69 112.2(8) . . ?
C70 C68 C63 112.1(7) . . ?
C70 C68 H68 107.6 . . ?
C70 C68 C69 109.5(8) . . ?
C69 C68 H68 107.6 . . ?
C21 C26 C30 123.7(7) . . ?
C25 C26 C21 118.0(7) . . ?
C25 C26 C30 118.3(7) . . ?
C34 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C40 C39 C34 110.5(7) . . ?
C40 C39 C41 110.3(8) . . ?
C41 C39 H39 107.9 . . ?
C41 C39 C34 112.2(7) . . ?
C62 C67 C71 123.3(7) . . ?
C66 C67 C62 116.7(8) . . ?
C66 C67 C71 119.9(8) . . ?
C50 C51 C56 123.4(7) . . ?
C52 C51 C50 117.4(9) . . ?
C52 C51 C56 119.3(9) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(9) . . ?
C65 C64 H64 119.9 . . ?
C33 C34 C39 124.3(7) . . ?
C33 C34 C35 118.4(8) . . ?
C35 C34 C39 117.3(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C33 C38 C42 121.7(7) . . ?
C37 C38 C33 118.6(8) . . ?
C37 C38 C42 119.7(8) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.7(9) . . ?
C36 C37 H37 119.1 . . ?
C55 C59 H59 107.9 . . ?
C61 C59 C55 108(2) . . ?
C61 C59 H59 107.9 . . ?
C60 C59 C55 111(2) . . ?
C60 C59 H59 107.9 . . ?
C60 C59 C61 114(2) . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.5(8) . . ?
C35 C36 H36 119.8 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(9) . . ?
C36 C35 H35 120.1 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C67 C71 H71 107.1 . . ?
C67 C71 C73 113.2(8) . . ?
C67 C71 C72 111.8(7) . . ?
C73 C71 H71 107.1 . . ?
C72 C71 H71 107.1 . . ?
C72 C71 C73 110.0(8) . . ?
C38 C42 H42 106.6 . . ?
C38 C42 H42A 109.6 . . ?
C38 C42 C43 113.6(12) . . ?
C38 C42 C44 113.5(12) . . ?
C38 C42 C144 110.2(13) . . ?
C38 C42 C143 109.4(14) . . ?
C43 C42 H42 106.6 . . ?
C43 C42 C44 109.5(15) . . ?
C44 C42 H42 106.6 . . ?
C144 C42 H42A 109.6 . . ?
C143 C42 H42A 109.6 . . ?
C143 C42 C144 108.3(17) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(10) . . ?
C53 C52 H52 119.8 . . ?
C51 C56 C57 111.4(8) . . ?
C51 C56 H56 108.0 . . ?
C51 C56 C58 112.6(9) . . ?
C57 C56 H56 108.0 . . ?
C57 C56 C58 108.6(7) . . ?
C58 C56 H56 108.0 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C64 C65 H65 118.7 . . ?
C64 C65 C66 122.5(8) . . ?
C66 C65 H65 118.7 . . ?
C26 C30 H30 108.6 . . ?
C26 C30 H30A 103.0 . . ?
C26 C30 C32 108.8(9) . . ?
C26 C30 C131 108(3) . . ?
C31 C30 C26 114.7(15) . . ?
C31 C30 H30 108.6 . . ?
C31 C30 C32 107.4(15) . . ?
C32 C30 H30 108.6 . . ?
C131 C30 H30A 103.0 . . ?
C132 C30 C26 121.2(17) . . ?
C132 C30 H30A 103.0 . . ?
C132 C30 C131 116(4) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.1(10) . . ?
C53 C54 H54 120.0 . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.2(9) . . ?
C65 C66 H66 119.9 . . ?
C52 C53 C54 122.0(9) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C144 H14D 109.5 . . ?
C42 C144 H14E 109.5 . . ?
C42 C144 H14F 109.5 . . ?
H14D C144 H14E 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C42 C143 H14G 109.5 . . ?
C42 C143 H14H 109.5 . . ?
C42 C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C30 C131 H13D 109.5 . . ?
C30 C131 H13E 109.5 . . ?
C30 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C30 C132 H13G 109.5 . . ?
C30 C132 H13H 109.5 . . ?
C30 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
H18A C180 H18B 108.0 . . ?
C181 C180 H18A 109.4 . . ?
C181 C180 H18B 109.4 . . ?
C179 C180 H18A 109.4 . . ?
C179 C180 H18B 109.4 . . ?
C179 C180 C181 111.1(12) . . ?
C180 C181 H18C 109.3 . . ?
C180 C181 H18D 109.3 . . ?
H18C C181 H18D 108.0 . . ?
C182 C181 C180 111.6(12) . . ?
C182 C181 H18C 109.3 . . ?
C182 C181 H18D 109.3 . . ?
H18E C183 H18F 109.5 . . ?
H18E C183 H18G 109.5 . . ?
H18F C183 H18G 109.5 . . ?
C182 C183 H18E 109.5 . . ?
C182 C183 H18F 109.5 . . ?
C182 C183 H18G 109.5 . . ?
C180 C179 H17A 109.5 . . ?
C180 C179 H17B 109.5 . . ?
C180 C179 H17C 109.5 . . ?
H17A C179 H17B 109.5 . . ?
H17A C179 H17C 109.5 . . ?
H17B C179 H17C 109.5 . . ?
C181 C182 C183 111.7(12) . . ?
C181 C182 H18H 109.3 . . ?
C181 C182 H18I 109.3 . . ?
C183 C182 H18H 109.3 . . ?
C183 C182 H18I 109.3 . . ?
H18H C182 H18I 107.9 . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C81 C80 C79 112.7(12) . . ?
C79 C80 H80A 109.1 . . ?
C79 C80 H80B 109.1 . . ?
C80 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
C80 C81 C82 112.1(12) . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
C81 C82 C83 111.0(12) . . ?
H82A C82 H82B 108.0 . . ?
C83 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H27A C277 H27B 108.7 . . ?
C278 C277 H27A 110.6 . . ?
C278 C277 H27B 110.6 . . ?
C276 C277 H27A 110.6 . . ?
C276 C277 H27B 110.6 . . ?
C276 C277 C278 105.8(10) . . ?
C277 C278 H27C 109.5 . . ?
C277 C278 H27D 109.5 . . ?
C277 C278 H27E 109.5 . . ?
H27C C278 H27D 109.5 . . ?
H27C C278 H27E 109.5 . . ?
H27D C278 H27E 109.5 . . ?
C277 C276 H27F 109.4 . . ?
C277 C276 H27G 109.4 . . ?
H27F C276 H27G 108.0 . . ?
C275 C276 C277 111.2(12) . . ?
C275 C276 H27F 109.4 . . ?
C275 C276 H27G 109.4 . . ?
H27H C274 H27I 109.5 . . ?
H27H C274 H27J 109.5 . . ?
H27I C274 H27J 109.5 . . ?
C275 C274 H27H 109.5 . . ?
C275 C274 H27I 109.5 . . ?
C275 C274 H27J 109.5 . . ?
C276 C275 C274 110.8(10) . . ?
C276 C275 H27K 109.5 . . ?
C276 C275 H27L 109.5 . . ?
C274 C275 H27K 109.5 . . ?
C274 C275 H27L 109.5 . . ?
H27K C275 H27L 108.1 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
C78 C77 H77A 109.8 . . ?
C78 C77 H77B 109.8 . . ?
C78 C77 C76 109.5(12) . . ?
H77A C77 H77B 108.2 . . ?
C76 C77 H77A 109.8 . . ?
C76 C77 H77B 109.8 . . ?
C77 C76 H76A 110.0 . . ?
C77 C76 H76B 110.0 . . ?
H76A C76 H76B 108.4 . . ?
C75 C76 C77 108.6(15) . . ?
C75 C76 H76A 110.0 . . ?
C75 C76 H76B 110.0 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C74 C75 C76 109.8(12) . . ?
C74 C75 H75A 109.7 . . ?
C74 C75 H75B 109.7 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H17D C178 H17E 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C177 C178 H17D 109.5 . . ?
C177 C178 H17E 109.5 . . ?
C177 C178 H17F 109.5 . . ?
C178 C177 H17G 109.9 . . ?
C178 C177 H17H 109.9 . . ?
C178 C177 C176 109.1(11) . . ?
H17G C177 H17H 108.3 . . ?
C176 C177 H17G 109.9 . . ?
C176 C177 H17H 109.9 . . ?
C177 C176 H17I 109.2 . . ?
C177 C176 H17J 109.2 . . ?
H17I C176 H17J 107.9 . . ?
C175 C176 C177 112.2(15) . . ?
C175 C176 H17I 109.2 . . ?
C175 C176 H17J 109.2 . . ?
C176 C175 H17K 108.9 . . ?
C176 C175 H17L 108.9 . . ?
C176 C175 C174 113.2(12) . . ?
H17K C175 H17L 107.7 . . ?
C174 C175 H17K 108.9 . . ?
C174 C175 H17L 108.9 . . ?
C175 C174 H17M 109.5 . . ?
C175 C174 H17N 109.5 . . ?
C175 C174 H17O 109.5 . . ?
H17M C174 H17N 109.5 . . ?
H17M C174 H17O 109.5 . . ?
H17N C174 H17O 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C159 H159 104.6 . . ?
C55 C159 C161 124(4) . . ?
C55 C159 C160 115(3) . . ?
C161 C159 H159 104.6 . . ?
C161 C159 C160 102(3) . . ?
C160 C159 H159 104.6 . . ?
C159 C161 H16D 109.5 . . ?
C159 C161 H16E 109.5 . . ?
C159 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C159 C160 H16G 109.5 . . ?
C159 C160 H16H 109.5 . . ?
C159 C160 H16I 109.5 . . ?
H16G C160 H16H 109.5 . . ?
H16G C160 H16I 109.5 . . ?
H16H C160 H16I 109.5 . . ?

_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 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.821
