# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1500842'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MNHRSC
_nottingham_internal_coll_number 13988
_nottingham_internal_coll_client HRS/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '4.0000, 16.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxhrs
_nottingham_internal_coll_date   18/09/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 18/09/2014
_nottingham_internal_process_user pcxhrs
_nottingham_internal_solution_date 18/9/2014
_nottingham_internal_solution_user pcxhrs
_nottingham_internal_refinement_date 18/9/2014
_nottingham_internal_refinement_user pcxhrs
_nottingham_internal_self_archive_date pcxhrs
_nottingham_internal_self_validation_date 18/9/2014
_nottingham_internal_self_validation_user 16/10/2014
_nottingham_internal_validation_date 22/8/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 22/8/2016
_refine_special_details          
;
Atom C26 is disordered over two positions. The occupancies of the two components 
was refined competitively, converging at a ratio of 0.69:0.31.
;
_audit_creation_date             2016-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H58 Mn O'
_chemical_formula_sum            'C52 H58 Mn O'
_chemical_formula_weight         753.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H58 Mn O'
_chemical_oxdiff_usercomment     
'MNHRSC #13988 GVA-315 MOUNTED IN FOMBLIN FILM ON MICROMOUNT FOR HRS/DLK'
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'
O O 0.0492 0.0322 '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'

_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           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.67834(16)
_cell_length_b                   21.44845(18)
_cell_length_c                   21.13621(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8467.62(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8357
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8600
_cell_measurement_theta_min      3.1350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_recrystallization_method 'Recrystallised in Hexanes'
_exptl_crystal_size_max          0.2361
_exptl_crystal_size_mid          0.1696
_exptl_crystal_size_min          0.0756
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.265
_diffrn_reflns_theta_min         3.771
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   40.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.0073  -77.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   50.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   64.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  157.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000    0.0000  -90.0000 137

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   97.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   59.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -90.0000 27
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      0.0594342000
_diffrn_orient_matrix_UB_12      -0.0049147000
_diffrn_orient_matrix_UB_13      -0.0502254000
_diffrn_orient_matrix_UB_21      0.0050713000
_diffrn_orient_matrix_UB_22      0.0716593000
_diffrn_orient_matrix_UB_23      -0.0024715000
_diffrn_orient_matrix_UB_31      0.0569529000
_diffrn_orient_matrix_UB_32      -0.0012297000
_diffrn_orient_matrix_UB_33      0.0527528000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3904
_reflns_number_total             4254
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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         0.233
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.053
_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)+(0.0435P)²+5.5131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0839
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25(H25C,H25D), C26A(H26A,H26B), C26B(H26C,H26D)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C17(H17), C20(H20)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.7500 0.5000 0.18144(2) 0.01981(9) Uani 1 2 d S T P . .
O1 O 0.7500 0.5000 0.28223(6) 0.0244(3) Uani 1 2 d S T P A .
C1 C 0.66006(6) 0.44955(5) 0.14528(5) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.65418(7) 0.38657(6) 0.16499(6) 0.0229(2) Uani 1 1 d . . . . .
C3 C 0.60348(7) 0.34583(6) 0.13944(6) 0.0288(3) Uani 1 1 d . . . . .
H3 H 0.6013 0.3039 0.1537 0.035 Uiso 1 1 calc R . . . .
C4 C 0.55646(7) 0.36635(6) 0.09340(6) 0.0302(3) Uani 1 1 d . . . . .
H4 H 0.5228 0.3384 0.0752 0.036 Uiso 1 1 calc R . . . .
C5 C 0.55887(7) 0.42815(6) 0.07408(6) 0.0263(3) Uani 1 1 d . . . . .
H5 H 0.5259 0.4427 0.0432 0.032 Uiso 1 1 calc R . . . .
C6 C 0.60931(6) 0.46932(5) 0.09970(5) 0.0207(2) Uani 1 1 d . . . . .
C7 C 0.70405(7) 0.36215(5) 0.21423(6) 0.0231(3) Uani 1 1 d . . . . .
C8 C 0.77783(7) 0.36483(6) 0.20386(6) 0.0242(3) Uani 1 1 d . . . . .
H8 H 0.7946 0.3819 0.1651 0.029 Uiso 1 1 calc R . . . .
C9 C 0.82809(7) 0.34371(6) 0.24770(6) 0.0269(3) Uani 1 1 d . . . . .
C10 C 0.80309(8) 0.31707(6) 0.30410(6) 0.0283(3) Uani 1 1 d . . . . .
C11 C 0.72972(8) 0.31447(6) 0.31442(6) 0.0291(3) Uani 1 1 d . . . . .
H11 H 0.7131 0.2963 0.3527 0.035 Uiso 1 1 calc R . . . .
C12 C 0.67921(7) 0.33711(6) 0.27177(6) 0.0267(3) Uani 1 1 d . . . . .
C13 C 0.90675(8) 0.35007(7) 0.23356(7) 0.0369(3) Uani 1 1 d . . . . .
H13A H 0.9130 0.3672 0.1909 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.9296 0.3090 0.2361 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.9288 0.3782 0.2645 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.85322(9) 0.29209(7) 0.35399(6) 0.0372(3) Uani 1 1 d . . . . .
H14A H 0.8982 0.2791 0.3341 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.8310 0.2562 0.3750 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.8630 0.3247 0.3853 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.60088(8) 0.33649(7) 0.28956(7) 0.0369(3) Uani 1 1 d . . . . .
H15A H 0.5771 0.3729 0.2711 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.5962 0.3378 0.3357 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.5785 0.2983 0.2734 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.60826(6) 0.53521(5) 0.07647(5) 0.0192(2) Uani 1 1 d . . . . .
C17 C 0.67075(6) 0.56182(5) 0.05230(5) 0.0207(2) Uani 1 1 d . . . . .
H17 H 0.7133 0.5376 0.0526 0.025 Uiso 1 1 calc R . . . .
C18 C 0.67405(6) 0.62191(6) 0.02783(5) 0.0213(2) Uani 1 1 d . . . . .
C19 C 0.61117(7) 0.65739(5) 0.02597(6) 0.0218(2) Uani 1 1 d . . . . .
C20 C 0.54925(7) 0.63192(6) 0.05186(6) 0.0235(2) Uani 1 1 d . . . . .
H20 H 0.5070 0.6566 0.0522 0.028 Uiso 1 1 calc R . . . .
C21 C 0.54609(6) 0.57192(6) 0.07735(6) 0.0222(2) Uani 1 1 d . . . . .
C22 C 0.74461(7) 0.64783(7) 0.00536(8) 0.0323(3) Uani 1 1 d . . . . .
H22A H 0.7566 0.6851 0.0300 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.7410 0.6588 -0.0395 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.7821 0.6164 0.0110 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.60931(7) 0.72109(6) -0.00424(6) 0.0288(3) Uani 1 1 d . . . . .
H23A H 0.6485 0.7465 0.0125 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.5635 0.7413 0.0053 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.6147 0.7169 -0.0502 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.47645(7) 0.54970(7) 0.10594(7) 0.0333(3) Uani 1 1 d . . . . .
H24A H 0.4482 0.5857 0.1197 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.4866 0.5229 0.1424 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.4494 0.5261 0.0742 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.68645(8) 0.50056(6) 0.32158(6) 0.0302(3) Uani 1 1 d . . . . .
H25A H 0.6631 0.4591 0.3218 0.036 Uiso 0.309(14) 1 calc R . . A 1
H25B H 0.6517 0.5319 0.3062 0.036 Uiso 0.309(14) 1 calc R . . A 1
H25C H 0.6515 0.4692 0.3065 0.036 Uiso 0.691(14) 1 calc R . . A 2
H25D H 0.6635 0.5422 0.3206 0.036 Uiso 0.691(14) 1 calc R . . A 2
C26A C 0.7136(4) 0.5175(8) 0.3877(4) 0.045(3) Uani 0.309(14) 1 d . . . A 1
H26A H 0.6812 0.5019 0.4213 0.055 Uiso 0.309(14) 1 calc R . . A 1
H26B H 0.7201 0.5631 0.3926 0.055 Uiso 0.309(14) 1 calc R . . A 1
C26B C 0.7108(2) 0.4853(3) 0.38641(19) 0.0478(11) Uani 0.691(14) 1 d . . . A 2
H26C H 0.7122 0.4397 0.3936 0.057 Uiso 0.691(14) 1 calc R . . A 2
H26D H 0.6800 0.5050 0.4188 0.057 Uiso 0.691(14) 1 calc R . . 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 O1 2.1303(13) . ?
Mn1 C1 2.1395(12) 6_655 ?
Mn1 C1 2.1395(11) . ?
O1 C25 1.4495(15) . ?
O1 C25 1.4495(15) 6_655 ?
C1 C2 1.4180(16) . ?
C1 C6 1.4164(16) . ?
C2 C3 1.3971(18) . ?
C2 C7 1.4918(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3827(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3878(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.4003(17) . ?
C6 C16 1.4963(16) . ?
C7 C8 1.3965(19) . ?
C7 C12 1.4080(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3948(18) . ?
C9 C10 1.4020(18) . ?
C9 C13 1.505(2) . ?
C10 C11 1.389(2) . ?
C10 C14 1.5086(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3923(19) . ?
C12 C15 1.511(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3961(16) . ?
C16 C21 1.4031(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3901(17) . ?
C18 C19 1.3999(17) . ?
C18 C22 1.5073(17) . ?
C19 C20 1.3912(17) . ?
C19 C23 1.5087(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3964(17) . ?
C21 C24 1.5114(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26A 1.532(8) . ?
C25 C26B 1.481(4) . ?
C26A C26A 1.55(2) 6_655 ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26B C26B 1.592(11) 6_655 ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 C1 110.93(3) . . ?
O1 Mn1 C1 110.93(3) . 6_655 ?
C1 Mn1 C1 138.13(6) . 6_655 ?
C25 O1 Mn1 125.01(7) 6_655 . ?
C25 O1 Mn1 125.01(7) . . ?
C25 O1 C25 109.97(14) 6_655 . ?
C2 C1 Mn1 115.96(8) . . ?
C6 C1 Mn1 128.10(8) . . ?
C6 C1 C2 115.67(10) . . ?
C1 C2 C7 119.41(11) . . ?
C3 C2 C1 122.32(11) . . ?
C3 C2 C7 118.26(11) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.24(11) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.37(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.69(12) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C16 120.98(10) . . ?
C5 C6 C1 121.63(11) . . ?
C5 C6 C16 117.38(10) . . ?
C8 C7 C2 119.49(11) . . ?
C8 C7 C12 118.46(11) . . ?
C12 C7 C2 122.05(12) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.13(11) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 118.23(13) . . ?
C8 C9 C13 119.70(12) . . ?
C10 C9 C13 122.07(12) . . ?
C9 C10 C14 122.16(13) . . ?
C11 C10 C9 118.60(12) . . ?
C11 C10 C14 119.24(12) . . ?
C10 C11 H11 118.2 . . ?
C10 C11 C12 123.57(12) . . ?
C12 C11 H11 118.2 . . ?
C7 C12 C15 122.52(12) . . ?
C11 C12 C7 117.96(12) . . ?
C11 C12 C15 119.47(12) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 119.69(10) . . ?
C17 C16 C21 117.87(11) . . ?
C21 C16 C6 122.44(10) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 C16 123.52(11) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 118.50(11) . . ?
C17 C18 C22 119.86(11) . . ?
C19 C18 C22 121.62(11) . . ?
C18 C19 C23 121.56(11) . . ?
C20 C19 C18 118.23(11) . . ?
C20 C19 C23 120.19(11) . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123.28(11) . . ?
C21 C20 H20 118.4 . . ?
C16 C21 C24 122.73(11) . . ?
C20 C21 C16 118.49(11) . . ?
C20 C21 C24 118.77(11) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 110.8 . . ?
O1 C25 H25B 110.8 . . ?
O1 C25 H25C 110.5 . . ?
O1 C25 H25D 110.5 . . ?
O1 C25 C26A 104.7(3) . . ?
O1 C25 C26B 106.09(17) . . ?
H25A C25 H25B 108.9 . . ?
H25C C25 H25D 108.7 . . ?
C26A C25 H25A 110.8 . . ?
C26A C25 H25B 110.8 . . ?
C26B C25 H25C 110.5 . . ?
C26B C25 H25D 110.5 . . ?
C25 C26A C26A 100.1(7) . 6_655 ?
C25 C26A H26A 111.8 . . ?
C25 C26A H26B 111.8 . . ?
C26A C26A H26A 111.8 6_655 . ?
C26A C26A H26B 111.8 6_655 . ?
H26A C26A H26B 109.5 . . ?
C25 C26B C26B 101.3(3) . 6_655 ?
C25 C26B H26C 111.5 . . ?
C25 C26B H26D 111.5 . . ?
C26B C26B H26C 111.5 6_655 . ?
C26B C26B H26D 111.5 6_655 . ?
H26C C26B H26D 109.3 . . ?

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
Mn1 O1 C25 C26A -165.6(7) . . . . ?
Mn1 O1 C25 C26B 166.9(3) . . . . ?
Mn1 C1 C2 C3 -172.12(10) . . . . ?
Mn1 C1 C2 C7 7.22(14) . . . . ?
Mn1 C1 C6 C5 171.04(9) . . . . ?
Mn1 C1 C6 C16 -8.20(16) . . . . ?
O1 C25 C26A C26A -36.6(13) . . . 6_655 ?
O1 C25 C26B C26B 31.5(6) . . . 6_655 ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C1 C2 C7 C8 -57.84(16) . . . . ?
C1 C2 C7 C12 121.16(13) . . . . ?
C1 C6 C16 C17 53.48(15) . . . . ?
C1 C6 C16 C21 -127.12(12) . . . . ?
C2 C1 C6 C5 -2.69(17) . . . . ?
C2 C1 C6 C16 178.07(10) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C2 C7 C8 C9 179.26(11) . . . . ?
C2 C7 C12 C11 178.93(11) . . . . ?
C2 C7 C12 C15 -3.63(19) . . . . ?
C3 C2 C7 C8 121.53(13) . . . . ?
C3 C2 C7 C12 -59.47(17) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C4 C5 C6 C16 -179.87(12) . . . . ?
C5 C6 C16 C17 -125.79(12) . . . . ?
C5 C6 C16 C21 53.61(16) . . . . ?
C6 C1 C2 C3 2.40(17) . . . . ?
C6 C1 C2 C7 -178.26(11) . . . . ?
C6 C16 C17 C18 177.82(11) . . . . ?
C6 C16 C21 C20 -176.91(11) . . . . ?
C6 C16 C21 C24 4.41(18) . . . . ?
C7 C2 C3 C4 -179.59(12) . . . . ?
C7 C8 C9 C10 1.69(18) . . . . ?
C7 C8 C9 C13 -178.20(12) . . . . ?
C8 C7 C12 C11 -2.06(17) . . . . ?
C8 C7 C12 C15 175.38(12) . . . . ?
C8 C9 C10 C11 -1.68(18) . . . . ?
C8 C9 C10 C14 179.15(12) . . . . ?
C9 C10 C11 C12 -0.19(19) . . . . ?
C10 C11 C12 C7 2.10(19) . . . . ?
C10 C11 C12 C15 -175.42(12) . . . . ?
C12 C7 C8 C9 0.22(17) . . . . ?
C13 C9 C10 C11 178.21(12) . . . . ?
C13 C9 C10 C14 -1.0(2) . . . . ?
C14 C10 C11 C12 179.00(12) . . . . ?
C16 C17 C18 C19 -1.41(18) . . . . ?
C16 C17 C18 C22 177.32(12) . . . . ?
C17 C16 C21 C20 2.49(17) . . . . ?
C17 C16 C21 C24 -176.19(11) . . . . ?
C17 C18 C19 C20 3.40(17) . . . . ?
C17 C18 C19 C23 -175.42(11) . . . . ?
C18 C19 C20 C21 -2.55(18) . . . . ?
C19 C20 C21 C16 -0.47(18) . . . . ?
C19 C20 C21 C24 178.27(12) . . . . ?
C21 C16 C17 C18 -1.60(17) . . . . ?
C22 C18 C19 C20 -175.31(12) . . . . ?
C22 C18 C19 C23 5.86(18) . . . . ?
C23 C19 C20 C21 176.29(11) . . . . ?
C25 O1 C25 C26A 14.4(7) 6_655 . . . ?
C25 O1 C25 C26B -13.1(3) 6_655 . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 13 -3 0.0542 2.0006 12.9990 -3.0087 0.2061 0.9491 -0.0608
9 2 9 0.1140 8.9959 2.0017 8.9975 0.0729 0.1668 0.9845
0 1 14 0.0848 -0.0032 1.0049 14.0001 -0.7083 0.0374 0.7371
0 -1 -14 0.0848 0.0032 -1.0049 -14.0001 0.7083 -0.0374 -0.7371
-12 1 0 0.1334 -11.9972 1.0020 0.0016 -0.7180 0.0110 -0.6844
12 -1 0 0.0999 11.9972 -1.0020 -0.0016 0.7180 -0.0110 0.6844
-2 1 14 0.0888 -2.0027 1.0053 14.0005 -0.8271 0.0273 0.6233
1 1 14 0.0837 0.9966 1.0048 13.9999 -0.6489 0.0425 0.7941
-2 -14 2 0.0164 -2.0004 -13.9994 2.0093 -0.1510 -1.0183 0.0093
4 13 3 0.0654 3.9988 13.0008 2.9913 0.0235 0.9445 0.3696
-1 14 -3 0.0752 -0.9987 13.9995 -3.0087 0.0230 1.0056 -0.2328
-2 13 -5 0.0880 -1.9980 12.9990 -5.0080 0.0689 0.9337 -0.3940
1 9 11 0.0699 0.9975 9.0040 10.9947 -0.5372 0.6231 0.6257
-10 8 -3 0.1090 -9.9968 8.0008 -3.0033 -0.4826 0.5301 -0.7376

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1500843'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEHRSI
_nottingham_internal_coll_number 13763
_nottingham_internal_coll_client HRS/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '25.0000, 100.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxhrs
_nottingham_internal_coll_date   02/07/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 03/07/2014
_nottingham_internal_process_user pcxhrs
_nottingham_internal_solution_date 03/07/2014
_nottingham_internal_solution_user pcxhrs
_nottingham_internal_refinement_date 18/09/2014
_nottingham_internal_refinement_user pcxhrs
_nottingham_internal_self_archive_date 18/09/2014
_nottingham_internal_self_validation_date 18/09/2014
_nottingham_internal_self_validation_user pcxhrs
_nottingham_internal_validation_date 22/8/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 22/8/2016
_refine_special_details          
;
Atoms C50 and C51 are disordered over two positions. The occupancies of the two components 
were refined competitively, converging at a ratio of 0.60:0.40.
;
_audit_creation_date             2016-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H58 Fe O'
_chemical_formula_sum            'C52 H58 Fe O'
_chemical_formula_weight         754.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H58 Fe O'
_chemical_oxdiff_usercomment     
'FEHRSI #13763 GVB - 212 in fomblin film on micromount for HRS/DLK'
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'
Fe Fe -1.1336 3.1974 '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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.6528(2)
_cell_length_b                   43.7692(5)
_cell_length_c                   10.50646(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8577.65(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.0310
_cell_measurement_theta_min      4.3060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_recrystallization_method 'Recrystallised in Hexanes'
_exptl_crystal_size_max          0.2723
_exptl_crystal_size_mid          0.1438
_exptl_crystal_size_min          0.0917
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            50578
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.211
_diffrn_reflns_theta_min         4.040
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   33.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00  -17.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00   -2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   30.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00   87.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega   52.00   86.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   92.00  174.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   83.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   69.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega  123.00  158.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 11 omega    2.00   95.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4304 -125.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4304   72.0000  -33.0000 98

#__ type_ start__ end____ width___ exp.time_
 13 omega   16.00  110.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4304   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega   73.00  163.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 15 omega   84.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00  109.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -90.0000 84
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0629048000
_diffrn_orient_matrix_UB_12      0.0040808000
_diffrn_orient_matrix_UB_13      -0.0934427000
_diffrn_orient_matrix_UB_21      -0.0258350000
_diffrn_orient_matrix_UB_22      0.0280165000
_diffrn_orient_matrix_UB_23      0.0759867000
_diffrn_orient_matrix_UB_31      0.0468622000
_diffrn_orient_matrix_UB_32      0.0209081000
_diffrn_orient_matrix_UB_33      -0.0836610000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7751
_reflns_number_total             8631
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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         0.444
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.078
_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)+(0.0334P)²+8.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1067
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H52C)=Sof(H52D)=Sof(H49C)=Sof(H49D)=Sof(C51B)=Sof(H51A)=Sof(H51B)=
 Sof(C50B)=Sof(H50C)=Sof(H50D)=1-FVAR(1)
 Sof(H52A)=Sof(H52B)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C52(H52C,H52D), C52(H52A,H52B), C49(H49A,H49B), C49(H49C,H49D), C50A(H50A,
 H50B), C51B(H51A,H51B), C50B(H50C,H50D), C51A(H51C,H51D)
3.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C41(H41), C8(H8), C32(H32), C29(H29), C20(H20), C35(H35), C28(H28),
 C17(H17), C27(H27), C11(H11), C3(H3), C5(H5), C4(H4)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C22(H22A,H22B,H22C), C14(H14A,H14B,
 H14C), C37(H37A,H37B,H37C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C15(H15A,
 H15B,H15C), C39(H39A,H39B,H39C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Fe1 Fe 0.44097(2) 0.62710(2) 0.13709(3) 0.02311(9) Uani 1 1 d . . . . .
O1 O 0.44492(7) 0.62303(3) -0.05796(13) 0.0281(3) Uani 1 1 d . . . . .
C25 C 0.51981(10) 0.65664(4) 0.20193(18) 0.0227(4) Uani 1 1 d . . . . .
C44 C 0.43156(12) 0.71065(5) -0.1574(2) 0.0297(5) Uani 1 1 d . . . . .
H44 H 0.4450 0.7191 -0.2372 0.036 Uiso 1 1 calc R . . . .
C1 C 0.36408(10) 0.60043(5) 0.22628(19) 0.0254(4) Uani 1 1 d . . . . .
C31 C 0.58296(11) 0.61820(5) 0.34138(18) 0.0243(4) Uani 1 1 d . . . . .
C36 C 0.64795(11) 0.60278(5) 0.3229(2) 0.0278(4) Uani 1 1 d . . . . .
C16 C 0.30541(11) 0.64319(5) 0.35269(18) 0.0255(4) Uani 1 1 d . . . . .
C30 C 0.51756(10) 0.68703(4) 0.15518(18) 0.0233(4) Uani 1 1 d . . . . .
C41 C 0.39248(11) 0.68701(4) 0.07179(19) 0.0241(4) Uani 1 1 d . . . . .
H41 H 0.3786 0.6791 0.1523 0.029 Uiso 1 1 calc R . . . .
C42 C 0.33981(11) 0.69061(4) -0.02129(19) 0.0251(4) Uani 1 1 d . . . . .
C52 C 0.38304(11) 0.61820(5) -0.1395(2) 0.0298(5) Uani 1 1 d . . . . .
H52C H 0.3535 0.6370 -0.1438 0.036 Uiso 0.598(15) 1 calc R . P A 2
H52D H 0.3530 0.6014 -0.1061 0.036 Uiso 0.598(15) 1 calc R . P A 2
H52A H 0.3434 0.6322 -0.1171 0.036 Uiso 0.402(15) 1 calc R . P A 1
H52B H 0.3657 0.5969 -0.1342 0.036 Uiso 0.402(15) 1 calc R . P A 1
C8 C 0.48537(11) 0.56081(5) 0.10331(19) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.5039 0.5709 0.1762 0.032 Uiso 1 1 calc R . . . .
C32 C 0.52683(11) 0.60207(5) 0.39849(18) 0.0255(4) Uani 1 1 d . . . . .
H32 H 0.4829 0.6125 0.4132 0.031 Uiso 1 1 calc R . . . .
C2 C 0.36333(11) 0.56896(5) 0.1960(2) 0.0294(4) Uani 1 1 d . . . . .
C29 C 0.56327(11) 0.70968(5) 0.2023(2) 0.0277(4) Uani 1 1 d . . . . .
H29 H 0.5615 0.7297 0.1677 0.033 Uiso 1 1 calc R . . . .
C38 C 0.60572(13) 0.52283(5) 0.4468(2) 0.0353(5) Uani 1 1 d . . . . .
H38A H 0.6022 0.5201 0.5391 0.053 Uiso 1 1 calc GR . . . .
H38B H 0.6527 0.5158 0.4173 0.053 Uiso 1 1 calc GR . . . .
H38C H 0.5680 0.5110 0.4047 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.41134(11) 0.55708(4) 0.0928(2) 0.0267(4) Uani 1 1 d . . . . .
C33 C 0.53188(11) 0.57168(5) 0.43474(19) 0.0275(4) Uani 1 1 d . . . . .
C43 C 0.35991(11) 0.70256(5) -0.13901(19) 0.0274(4) Uani 1 1 d . . . . .
C49 C 0.50935(12) 0.62591(5) -0.1342(2) 0.0326(5) Uani 1 1 d . . . . .
H49A H 0.5485 0.6136 -0.0970 0.039 Uiso 0.402(15) 1 calc R . P A 1
H49B H 0.5250 0.6475 -0.1374 0.039 Uiso 0.402(15) 1 calc R . P A 1
H49C H 0.5401 0.6076 -0.1257 0.039 Uiso 0.598(15) 1 calc R . P A 2
H49D H 0.5372 0.6442 -0.1092 0.039 Uiso 0.598(15) 1 calc R . P A 2
C20 C 0.23269(12) 0.68830(5) 0.3633(2) 0.0314(5) Uani 1 1 d . . . . .
H20 H 0.1870 0.6977 0.3547 0.038 Uiso 1 1 calc R . . . .
C34 C 0.59681(12) 0.55624(5) 0.41473(19) 0.0278(4) Uani 1 1 d . . . . .
C35 C 0.65291(11) 0.57229(5) 0.3601(2) 0.0291(4) Uani 1 1 d . . . . .
H35 H 0.6971 0.5620 0.3473 0.035 Uiso 1 1 calc R . . . .
C28 C 0.61108(11) 0.70297(5) 0.2992(2) 0.0295(4) Uani 1 1 d . . . . .
H28 H 0.6401 0.7186 0.3347 0.035 Uiso 1 1 calc R . . . .
C17 C 0.36315(11) 0.66137(5) 0.39082(19) 0.0276(4) Uani 1 1 d . . . . .
H17 H 0.4086 0.6520 0.4022 0.033 Uiso 1 1 calc R . . . .
C21 C 0.23810(11) 0.65718(5) 0.3396(2) 0.0300(5) Uani 1 1 d . . . . .
C26 C 0.57202(10) 0.65030(5) 0.29559(19) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.38398(11) 0.54255(5) -0.0158(2) 0.0305(5) Uani 1 1 d . . . . .
C27 C 0.61636(11) 0.67333(5) 0.3442(2) 0.0282(4) Uani 1 1 d . . . . .
H27 H 0.6503 0.6686 0.4086 0.034 Uiso 1 1 calc R . . . .
C40 C 0.46484(11) 0.69445(4) 0.05279(19) 0.0236(4) Uani 1 1 d . . . . .
C45 C 0.48443(11) 0.70703(5) -0.0652(2) 0.0268(4) Uani 1 1 d . . . . .
C18 C 0.35709(12) 0.69274(5) 0.41294(19) 0.0287(4) Uani 1 1 d . . . . .
C6 C 0.31558(11) 0.61003(5) 0.3221(2) 0.0287(4) Uani 1 1 d . . . . .
C11 C 0.43234(12) 0.53188(5) -0.1067(2) 0.0316(5) Uani 1 1 d . . . . .
H11 H 0.4140 0.5219 -0.1800 0.038 Uiso 1 1 calc R . . . .
C19 C 0.29009(12) 0.70652(5) 0.39895(19) 0.0306(5) Uani 1 1 d . . . . .
C9 C 0.53318(11) 0.55029(5) 0.0113(2) 0.0278(4) Uani 1 1 d . . . . .
C48 C 0.56105(12) 0.71581(6) -0.0968(2) 0.0395(5) Uani 1 1 d . . . . .
H48A H 0.5675 0.7158 -0.1894 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.5940 0.7010 -0.0583 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.5711 0.7362 -0.0632 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.50598(11) 0.53516(5) -0.09506(19) 0.0282(4) Uani 1 1 d . . . . .
C22 C 0.42306(14) 0.71123(6) 0.4455(2) 0.0426(6) Uani 1 1 d . . . . .
H22A H 0.4637 0.6974 0.4595 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.4141 0.7231 0.5230 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.4341 0.7251 0.3752 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.31909(13) 0.54831(5) 0.2600(3) 0.0410(6) Uani 1 1 d . . . . .
H3 H 0.3192 0.5274 0.2365 0.049 Uiso 1 1 calc R . . . .
C14 C 0.55547(14) 0.52275(6) -0.1956(2) 0.0407(6) Uani 1 1 d . . . . .
H14A H 0.5278 0.5106 -0.2568 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.5919 0.5098 -0.1556 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.5789 0.5397 -0.2400 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.27295(13) 0.58902(5) 0.3873(2) 0.0393(6) Uani 1 1 d . . . . .
H5 H 0.2420 0.5959 0.4531 0.047 Uiso 1 1 calc R . . . .
C37 C 0.46710(13) 0.55546(5) 0.4881(2) 0.0377(5) Uani 1 1 d . . . . .
H37A H 0.4771 0.5489 0.5755 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.4562 0.5375 0.4356 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.4260 0.5694 0.4878 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.17222(12) 0.64023(6) 0.2952(3) 0.0435(6) Uani 1 1 d . . . . .
H24A H 0.1856 0.6257 0.2284 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.1372 0.6548 0.2614 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.1511 0.6291 0.3671 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.27512(14) 0.55826(6) 0.3576(3) 0.0454(6) Uani 1 1 d . . . . .
H4 H 0.2467 0.5441 0.4038 0.055 Uiso 1 1 calc R . . . .
C13 C 0.61289(12) 0.55468(6) 0.0281(2) 0.0407(6) Uani 1 1 d . . . . .
H13A H 0.6218 0.5674 0.1032 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.6327 0.5647 -0.0475 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.6359 0.5347 0.0396 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.30445(12) 0.53909(6) -0.0392(3) 0.0464(6) Uani 1 1 d . . . . .
H15A H 0.2860 0.5220 0.0113 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.2960 0.5351 -0.1297 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.2798 0.5579 -0.0143 0.070 Uiso 1 1 calc GR . . . .
C39 C 0.71138(12) 0.61735(6) 0.2581(3) 0.0420(6) Uani 1 1 d . . . . .
H39A H 0.6947 0.6300 0.1872 0.063 Uiso 1 1 calc GR . . . .
H39B H 0.7434 0.6014 0.2257 0.063 Uiso 1 1 calc GR . . . .
H39C H 0.7374 0.6301 0.3193 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.27938(15) 0.74025(5) 0.4200(2) 0.0422(6) Uani 1 1 d . . . . .
H23A H 0.2302 0.7459 0.3970 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.3131 0.7517 0.3669 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.2878 0.7451 0.5098 0.063 Uiso 1 1 calc GR . . . .
C47 C 0.30645(13) 0.70661(6) -0.2449(2) 0.0394(5) Uani 1 1 d . . . . .
H47A H 0.3301 0.7160 -0.3183 0.059 Uiso 1 1 calc GR . . . .
H47B H 0.2673 0.7198 -0.2158 0.059 Uiso 1 1 calc GR . . . .
H47C H 0.2872 0.6866 -0.2695 0.059 Uiso 1 1 calc GR . . . .
C46 C 0.26326(11) 0.68178(5) 0.0071(2) 0.0321(5) Uani 1 1 d . . . . .
H46A H 0.2603 0.6733 0.0933 0.048 Uiso 1 1 calc GR . . . .
H46B H 0.2473 0.6664 -0.0545 0.048 Uiso 1 1 calc GR . . . .
H46C H 0.2325 0.6999 0.0010 0.048 Uiso 1 1 calc GR . . . .
C50A C 0.4923(6) 0.6150(4) -0.2615(11) 0.048(3) Uani 0.402(15) 1 d . . P A 1
H50A H 0.4968 0.5926 -0.2679 0.058 Uiso 0.402(15) 1 calc R . P A 1
H50B H 0.5230 0.6248 -0.3267 0.058 Uiso 0.402(15) 1 calc R . P A 1
C51B C 0.4112(3) 0.6103(2) -0.2677(6) 0.0375(15) Uani 0.598(15) 1 d . . P A 2
H51A H 0.3775 0.6165 -0.3358 0.045 Uiso 0.598(15) 1 calc R . P A 2
H51B H 0.4212 0.5881 -0.2752 0.045 Uiso 0.598(15) 1 calc R . P A 2
C50B C 0.4802(4) 0.6291(2) -0.2718(7) 0.0422(16) Uani 0.598(15) 1 d . . P A 2
H50C H 0.4702 0.6507 -0.2932 0.051 Uiso 0.598(15) 1 calc R . P A 2
H50D H 0.5145 0.6206 -0.3346 0.051 Uiso 0.598(15) 1 calc R . P A 2
C51A C 0.4134(5) 0.6254(3) -0.2735(8) 0.039(2) Uani 0.402(15) 1 d . . P A 1
H51C H 0.3879 0.6137 -0.3403 0.047 Uiso 0.402(15) 1 calc R . P A 1
H51D H 0.4100 0.6475 -0.2929 0.047 Uiso 0.402(15) 1 calc R . P A 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
Fe1 O1 2.0583(14) . ?
Fe1 C25 2.0734(19) . ?
Fe1 C1 2.073(2) . ?
O1 C52 1.453(2) . ?
O1 C49 1.450(2) . ?
C25 C30 1.419(3) . ?
C25 C26 1.412(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.396(3) . ?
C44 C45 1.392(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.418(3) . ?
C31 C36 1.401(3) . ?
C31 C32 1.398(3) . ?
C31 C26 1.499(3) . ?
C36 C35 1.394(3) . ?
C36 C39 1.506(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.404(3) . ?
C16 C6 1.498(3) . ?
C30 C29 1.398(3) . ?
C30 C40 1.493(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(3) . ?
C41 C40 1.403(3) . ?
C42 C43 1.394(3) . ?
C42 C46 1.509(3) . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51B 1.487(6) . ?
C52 C51A 1.550(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.395(3) . ?
C8 C9 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C2 C7 1.500(3) . ?
C2 C3 1.397(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C34 1.510(3) . ?
C7 C12 1.402(3) . ?
C33 C34 1.403(3) . ?
C33 C37 1.509(3) . ?
C43 C47 1.504(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50A 1.455(11) . ?
C49 C50B 1.551(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C19 1.387(3) . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(3) . ?
C21 C24 1.509(3) . ?
C26 C27 1.400(3) . ?
C12 C11 1.394(3) . ?
C12 C15 1.511(3) . ?
C27 H27 0.9500 . ?
C40 C45 1.405(3) . ?
C45 C48 1.517(3) . ?
C18 C19 1.395(3) . ?
C18 C22 1.512(3) . ?
C6 C5 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C19 C23 1.506(3) . ?
C9 C10 1.395(3) . ?
C9 C13 1.509(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C10 C14 1.505(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.546(17) . ?
C51B H51A 0.9900 . ?
C51B H51B 0.9900 . ?
C51B C50B 1.527(11) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 C25 110.83(7) . . ?
O1 Fe1 C1 115.22(7) . . ?
C1 Fe1 C25 133.89(8) . . ?
C52 O1 Fe1 124.84(12) . . ?
C49 O1 Fe1 124.91(12) . . ?
C49 O1 C52 110.19(15) . . ?
C30 C25 Fe1 116.75(14) . . ?
C26 C25 Fe1 126.56(14) . . ?
C26 C25 C30 116.48(17) . . ?
C43 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C45 C44 C43 123.59(19) . . ?
C2 C1 Fe1 116.98(14) . . ?
C2 C1 C6 116.28(18) . . ?
C6 C1 Fe1 126.55(15) . . ?
C36 C31 C26 121.64(18) . . ?
C32 C31 C36 117.69(19) . . ?
C32 C31 C26 120.60(18) . . ?
C31 C36 C39 122.59(19) . . ?
C35 C36 C31 118.66(19) . . ?
C35 C36 C39 118.7(2) . . ?
C17 C16 C21 117.98(19) . . ?
C17 C16 C6 121.00(19) . . ?
C21 C16 C6 120.98(19) . . ?
C25 C30 C40 118.21(17) . . ?
C29 C30 C25 121.62(18) . . ?
C29 C30 C40 120.17(18) . . ?
C42 C41 H41 118.3 . . ?
C42 C41 C40 123.48(18) . . ?
C40 C41 H41 118.3 . . ?
C41 C42 C46 119.92(18) . . ?
C43 C42 C41 118.35(19) . . ?
C43 C42 C46 121.73(19) . . ?
O1 C52 H52C 110.4 . . ?
O1 C52 H52D 110.4 . . ?
O1 C52 H52A 111.3 . . ?
O1 C52 H52B 111.3 . . ?
O1 C52 C51B 106.7(3) . . ?
O1 C52 C51A 102.5(4) . . ?
H52C C52 H52D 108.6 . . ?
H52A C52 H52B 109.2 . . ?
C51B C52 H52C 110.4 . . ?
C51B C52 H52D 110.4 . . ?
C51A C52 H52A 111.3 . . ?
C51A C52 H52B 111.3 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C9 C8 C7 122.67(19) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 C31 123.5(2) . . ?
C33 C32 H32 118.3 . . ?
C1 C2 C7 119.66(18) . . ?
C3 C2 C1 121.87(19) . . ?
C3 C2 C7 118.47(19) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.17(19) . . ?
C28 C29 H29 119.9 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
C8 C7 C2 119.53(18) . . ?
C8 C7 C12 118.57(19) . . ?
C12 C7 C2 121.89(19) . . ?
C32 C33 C34 118.66(19) . . ?
C32 C33 C37 119.9(2) . . ?
C34 C33 C37 121.35(19) . . ?
C44 C43 C47 120.16(19) . . ?
C42 C43 C44 118.38(19) . . ?
C42 C43 C47 121.5(2) . . ?
O1 C49 H49A 110.2 . . ?
O1 C49 H49B 110.2 . . ?
O1 C49 H49C 111.1 . . ?
O1 C49 H49D 111.1 . . ?
O1 C49 C50A 107.3(5) . . ?
O1 C49 C50B 103.4(3) . . ?
H49A C49 H49B 108.5 . . ?
H49C C49 H49D 109.0 . . ?
C50A C49 H49A 110.2 . . ?
C50A C49 H49B 110.2 . . ?
C50B C49 H49C 111.1 . . ?
C50B C49 H49D 111.1 . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C19 C20 C21 123.8(2) . . ?
C33 C34 C38 121.9(2) . . ?
C35 C34 C38 120.0(2) . . ?
C35 C34 C33 118.04(19) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 C36 123.5(2) . . ?
C34 C35 H35 118.3 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.70(19) . . ?
C27 C28 H28 120.1 . . ?
C16 C17 H17 118.5 . . ?
C16 C17 C18 123.0(2) . . ?
C18 C17 H17 118.5 . . ?
C16 C21 C24 123.0(2) . . ?
C20 C21 C16 118.4(2) . . ?
C20 C21 C24 118.6(2) . . ?
C25 C26 C31 120.10(17) . . ?
C27 C26 C25 121.35(18) . . ?
C27 C26 C31 118.50(18) . . ?
C7 C12 C15 122.3(2) . . ?
C11 C12 C7 118.26(19) . . ?
C11 C12 C15 119.4(2) . . ?
C28 C27 C26 120.53(19) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C41 C40 C30 118.73(17) . . ?
C41 C40 C45 117.83(18) . . ?
C45 C40 C30 123.34(18) . . ?
C44 C45 C40 118.34(19) . . ?
C44 C45 C48 119.10(19) . . ?
C40 C45 C48 122.52(19) . . ?
C17 C18 C22 119.9(2) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 C22 121.4(2) . . ?
C1 C6 C16 121.35(18) . . ?
C5 C6 C1 121.11(19) . . ?
C5 C6 C16 117.46(18) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 C12 123.1(2) . . ?
C10 C11 H11 118.4 . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C23 120.1(2) . . ?
C18 C19 C23 121.8(2) . . ?
C8 C9 C10 118.68(19) . . ?
C8 C9 C13 120.49(19) . . ?
C10 C9 C13 120.82(19) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C11 C10 C9 118.68(19) . . ?
C11 C10 C14 120.6(2) . . ?
C9 C10 C14 120.7(2) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C50A H50A 111.6 . . ?
C49 C50A H50B 111.6 . . ?
C49 C50A C51A 100.8(9) . . ?
H50A C50A H50B 109.4 . . ?
C51A C50A H50A 111.6 . . ?
C51A C50A H50B 111.6 . . ?
C52 C51B H51A 111.5 . . ?
C52 C51B H51B 111.5 . . ?
C52 C51B C50B 101.4(5) . . ?
H51A C51B H51B 109.3 . . ?
C50B C51B H51A 111.5 . . ?
C50B C51B H51B 111.5 . . ?
C49 C50B H50C 111.2 . . ?
C49 C50B H50D 111.2 . . ?
C51B C50B C49 102.8(5) . . ?
C51B C50B H50C 111.2 . . ?
C51B C50B H50D 111.2 . . ?
H50C C50B H50D 109.1 . . ?
C52 C51A H51C 111.3 . . ?
C52 C51A H51D 111.3 . . ?
C50A C51A C52 102.3(8) . . ?
C50A C51A H51C 111.3 . . ?
C50A C51A H51D 111.3 . . ?
H51C C51A H51D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C52 C51B -168.6(4) . . . . ?
Fe1 O1 C52 C51A 165.7(6) . . . . ?
Fe1 O1 C49 C50A 167.8(7) . . . . ?
Fe1 O1 C49 C50B -166.3(4) . . . . ?
Fe1 C25 C30 C29 173.23(15) . . . . ?
Fe1 C25 C30 C40 -7.0(2) . . . . ?
Fe1 C25 C26 C31 11.3(3) . . . . ?
Fe1 C25 C26 C27 -171.15(15) . . . . ?
Fe1 C1 C2 C7 -6.6(3) . . . . ?
Fe1 C1 C2 C3 173.13(19) . . . . ?
Fe1 C1 C6 C16 12.1(3) . . . . ?
Fe1 C1 C6 C5 -171.09(18) . . . . ?
O1 C52 C51B C50B -32.9(8) . . . . ?
O1 C52 C51A C50A 32.1(12) . . . . ?
O1 C49 C50A C51A 34.3(13) . . . . ?
O1 C49 C50B C51B -31.1(7) . . . . ?
C25 C30 C29 C28 -1.7(3) . . . . ?
C25 C30 C40 C41 52.9(3) . . . . ?
C25 C30 C40 C45 -123.4(2) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C1 C2 C7 C8 59.3(3) . . . . ?
C1 C2 C7 C12 -119.8(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C6 C5 C4 -2.0(4) . . . . ?
C31 C36 C35 C34 0.0(3) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C31 C32 C33 C37 -176.08(19) . . . . ?
C31 C26 C27 C28 176.18(19) . . . . ?
C36 C31 C32 C33 -1.4(3) . . . . ?
C36 C31 C26 C25 116.8(2) . . . . ?
C36 C31 C26 C27 -60.9(3) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C16 C17 C18 C22 -176.0(2) . . . . ?
C16 C6 C5 C4 174.9(2) . . . . ?
C30 C25 C26 C31 -174.18(17) . . . . ?
C30 C25 C26 C27 3.4(3) . . . . ?
C30 C29 C28 C27 3.8(3) . . . . ?
C30 C40 C45 C44 174.74(19) . . . . ?
C30 C40 C45 C48 -3.3(3) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C41 C42 C43 C47 178.9(2) . . . . ?
C41 C40 C45 C44 -1.7(3) . . . . ?
C41 C40 C45 C48 -179.7(2) . . . . ?
C42 C41 C40 C30 -174.61(18) . . . . ?
C42 C41 C40 C45 2.0(3) . . . . ?
C52 O1 C49 C50A -14.7(7) . . . . ?
C52 O1 C49 C50B 11.1(4) . . . . ?
C52 C51B C50B C49 38.9(9) . . . . ?
C8 C7 C12 C11 1.5(3) . . . . ?
C8 C7 C12 C15 -176.4(2) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C8 C9 C10 C14 -178.6(2) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
C32 C31 C36 C39 177.7(2) . . . . ?
C32 C31 C26 C25 -59.9(3) . . . . ?
C32 C31 C26 C27 122.5(2) . . . . ?
C32 C33 C34 C38 -177.56(19) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C2 C1 C6 C16 -173.2(2) . . . . ?
C2 C1 C6 C5 3.7(3) . . . . ?
C2 C7 C12 C11 -179.3(2) . . . . ?
C2 C7 C12 C15 2.7(3) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C29 C30 C40 C41 -127.3(2) . . . . ?
C29 C30 C40 C45 56.3(3) . . . . ?
C29 C28 C27 C26 -2.2(3) . . . . ?
C38 C34 C35 C36 177.2(2) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C7 C8 C9 C13 -179.4(2) . . . . ?
C7 C2 C3 C4 178.7(2) . . . . ?
C7 C12 C11 C10 -0.5(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C43 C44 C45 C40 0.2(3) . . . . ?
C43 C44 C45 C48 178.3(2) . . . . ?
C49 O1 C52 C51B 13.9(4) . . . . ?
C49 O1 C52 C51A -11.8(6) . . . . ?
C49 C50A C51A C52 -40.6(14) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C17 C16 C21 C24 178.1(2) . . . . ?
C17 C16 C6 C1 -58.1(3) . . . . ?
C17 C16 C6 C5 125.0(2) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C19 C23 -179.46(19) . . . . ?
C21 C16 C17 C18 -1.7(3) . . . . ?
C21 C16 C6 C1 119.7(2) . . . . ?
C21 C16 C6 C5 -57.3(3) . . . . ?
C21 C20 C19 C18 -0.6(3) . . . . ?
C21 C20 C19 C23 178.7(2) . . . . ?
C26 C25 C30 C29 -1.8(3) . . . . ?
C26 C25 C30 C40 177.91(17) . . . . ?
C26 C31 C36 C35 -175.71(18) . . . . ?
C26 C31 C36 C39 1.0(3) . . . . ?
C26 C31 C32 C33 175.33(18) . . . . ?
C12 C11 C10 C9 -1.1(3) . . . . ?
C12 C11 C10 C14 179.2(2) . . . . ?
C40 C30 C29 C28 178.56(19) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C40 C41 C42 C46 179.55(19) . . . . ?
C45 C44 C43 C42 1.0(3) . . . . ?
C45 C44 C43 C47 -178.7(2) . . . . ?
C6 C1 C2 C7 178.08(19) . . . . ?
C6 C1 C2 C3 -2.2(3) . . . . ?
C6 C16 C17 C18 176.08(19) . . . . ?
C6 C16 C21 C20 -176.91(19) . . . . ?
C6 C16 C21 C24 0.3(3) . . . . ?
C6 C5 C4 C3 -1.4(4) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C19 C20 C21 C24 -177.1(2) . . . . ?
C9 C8 C7 C2 179.8(2) . . . . ?
C9 C8 C7 C12 -1.0(3) . . . . ?
C22 C18 C19 C20 177.1(2) . . . . ?
C22 C18 C19 C23 -2.2(3) . . . . ?
C3 C2 C7 C8 -120.4(2) . . . . ?
C3 C2 C7 C12 60.4(3) . . . . ?
C37 C33 C34 C38 -0.8(3) . . . . ?
C37 C33 C34 C35 177.11(19) . . . . ?
C13 C9 C10 C11 -179.6(2) . . . . ?
C13 C9 C10 C14 0.2(3) . . . . ?
C15 C12 C11 C10 177.5(2) . . . . ?
C39 C36 C35 C34 -176.8(2) . . . . ?
C46 C42 C43 C44 178.97(19) . . . . ?
C46 C42 C43 C47 -1.4(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 28 0 0.0502 0.0075 27.9927 0.0104 0.1128 0.7849 0.5848
-5 24 2 0.0643 -4.9905 23.9875 2.0124 0.2238 0.9539 0.0993
-9 2 5 0.1079 -8.9906 1.9786 5.0080 0.1057 0.6682 -0.7989
1 -28 0 0.0400 0.9928 -27.9942 -0.0108 -0.1757 -0.8108 -0.5379
9 0 -5 0.1016 8.9911 0.0208 -5.0073 -0.0976 -0.6122 0.8407
1 28 -1 0.0510 1.0055 27.9981 -0.9907 0.1436 0.6831 0.7154
-4 27 0 0.0539 -3.9940 26.9989 0.0117 0.3603 0.8605 0.3763
9 0 -4 0.0997 8.9934 0.0140 -4.0066 -0.1913 -0.5364 0.7569
-9 -8 4 0.0938 -8.9956 -8.0119 4.0036 0.1591 0.3122 -0.9240
11 14 1 0.0626 11.0095 13.9731 1.0011 -0.7291 0.1831 0.7243
8 1 5 0.1119 8.0144 0.9536 5.0003 -0.9675 0.1996 -0.0228
-11 -13 -1 0.0522 -11.0092 -12.9734 -1.0007 0.7331 -0.1551 -0.7034
-2 9 -6 0.1234 -2.0122 9.0417 -5.9999 0.7241 -0.1506 0.5967
-9 18 0 0.0492 -8.9980 18.0087 0.0105 0.6385 0.7378 -0.0460
11 -11 -1 0.0788 10.9981 -11.0067 -1.0095 -0.6424 -0.6692 0.3697
1 2 7 0.1217 1.0172 1.9500 7.0050 -0.7106 0.5606 -0.4976

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1500844'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OTBALC
_nottingham_internal_coll_number 12257
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '6.0000, 24.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxtb
_nottingham_internal_coll_date   23/02/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 01/08/2014
_nottingham_internal_process_user pcxtb
_nottingham_internal_solution_date 28/05/2015
_nottingham_internal_solution_user pcxtb
_nottingham_internal_refinement_date 28/05/2015
_nottingham_internal_refinement_user pcxtb
_nottingham_internal_self_archive_date 28/05/2015
_nottingham_internal_self_validation_date 28/05/2015
_nottingham_internal_self_validation_user pcxtb
_nottingham_internal_validation_date 22/8/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 22/8/2016
_refine_special_details          ?
_audit_creation_date             2015-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 I'
_chemical_formula_sum            'C24 H25 I'
_chemical_formula_weight         440.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H25 I'
_chemical_oxdiff_usercomment     
'OTBALC #12257 MOUNTED IN FOMBLIN FILM ON MICROMOUNT FOR TB/DLK'
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'
I I -0.3257 6.8362 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   5.8071(4)
_cell_length_b                   27.443(2)
_cell_length_c                   12.2554(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1953.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2098
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.0080
_cell_measurement_theta_min      3.9150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.877
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.1178
_exptl_crystal_size_min          0.0228
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.399
_diffrn_reflns_theta_min         3.950
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00  112.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6627   57.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00    3.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6627  -57.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6627  -57.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   63.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   71.00  102.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   74.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   51.00  106.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   58.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   70.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   27.00   56.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   69.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   67.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -90.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0434744000
_diffrn_orient_matrix_UB_12      0.0545519000
_diffrn_orient_matrix_UB_13      0.0211974000
_diffrn_orient_matrix_UB_21      0.2490371000
_diffrn_orient_matrix_UB_22      0.0116681000
_diffrn_orient_matrix_UB_23      -0.0346390000
_diffrn_orient_matrix_UB_31      -0.0801947000
_diffrn_orient_matrix_UB_32      0.0063947000
_diffrn_orient_matrix_UB_33      -0.1189644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1754
_reflns_number_total             1976
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.650
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.131
_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)+(0.0472P)²+13.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1261
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I1 I 0.11781(9) 0.7500 0.60209(4) 0.02149(18) Uani 1 2 d S T P . .
C1 C -0.1455(13) 0.7500 0.4833(6) 0.0177(15) Uani 1 2 d S T P . .
C2 C -0.2309(9) 0.70499(19) 0.4470(4) 0.0184(11) Uani 1 1 d . . . . .
C3 C -0.4172(9) 0.7063(2) 0.3746(4) 0.0192(11) Uani 1 1 d . . . . .
H3 H -0.4808 0.6765 0.3489 0.023 Uiso 1 1 calc R . . . .
C4 C -0.5111(14) 0.7500 0.3393(6) 0.0214(16) Uani 1 2 d S T P . .
H4 H -0.6393 0.7500 0.2911 0.026 Uiso 1 2 calc RS T P . .
C5 C -0.1279(10) 0.65763(19) 0.4806(4) 0.0186(11) Uani 1 1 d . . . . .
C6 C -0.1989(10) 0.6336(2) 0.5754(5) 0.0213(11) Uani 1 1 d . . . . .
C7 C -0.0833(10) 0.5908(2) 0.6040(4) 0.0215(12) Uani 1 1 d . . . . .
H7 H -0.1287 0.5742 0.6685 0.026 Uiso 1 1 calc R . . . .
C8 C 0.0966(10) 0.5713(2) 0.5416(5) 0.0245(12) Uani 1 1 d . . . . .
C9 C 0.1568(10) 0.5943(2) 0.4440(5) 0.0234(12) Uani 1 1 d . . . . .
C10 C 0.0440(10) 0.6371(2) 0.4157(5) 0.0205(11) Uani 1 1 d . . . . .
H10 H 0.0855 0.6531 0.3497 0.025 Uiso 1 1 calc R . . . .
C11 C -0.3879(11) 0.6533(2) 0.6454(5) 0.0250(12) Uani 1 1 d . . . . .
H11A H -0.5362 0.6484 0.6089 0.038 Uiso 1 1 calc GR . . . .
H11B H -0.3632 0.6882 0.6576 0.038 Uiso 1 1 calc GR . . . .
H11C H -0.3884 0.6363 0.7157 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.2241(12) 0.5271(2) 0.5826(6) 0.0321(14) Uani 1 1 d . . . . .
H12A H 0.3858 0.5356 0.5954 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.2152 0.5011 0.5281 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.1543 0.5160 0.6510 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.3413(11) 0.5736(2) 0.3716(6) 0.0314(14) Uani 1 1 d . . . . .
H13A H 0.4914 0.5771 0.4072 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.3425 0.5912 0.3020 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.3102 0.5390 0.3583 0.047 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
I1 C1 2.112(8) . ?
C1 C2 1.403(6) . ?
C1 C2 1.403(6) 8_575 ?
C2 C3 1.400(8) . ?
C2 C5 1.489(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
C4 C3 1.386(7) 8_575 ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 C10 1.394(8) . ?
C6 C7 1.399(8) . ?
C6 C11 1.494(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(8) . ?
C8 C9 1.396(9) . ?
C8 C12 1.507(8) . ?
C9 C10 1.390(8) . ?
C9 C13 1.503(8) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C2 C1 I1 118.3(4) 8_575 . ?
C2 C1 I1 118.3(4) . . ?
C2 C1 C2 123.3(7) . 8_575 ?
C1 C2 C5 122.6(5) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 C5 120.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C3 119.7(7) 8_575 . ?
C3 C4 H4 120.1 . . ?
C3 C4 H4 120.1 8_575 . ?
C6 C5 C2 121.4(5) . . ?
C10 C5 C2 118.8(5) . . ?
C10 C5 C6 119.7(5) . . ?
C5 C6 C11 121.6(5) . . ?
C7 C6 C5 117.5(5) . . ?
C7 C6 C11 120.9(5) . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.9(5) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C12 119.5(6) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C12 121.7(6) . . ?
C8 C9 C13 120.9(5) . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 C13 120.5(6) . . ?
C5 C10 H10 118.8 . . ?
C9 C10 C5 122.4(5) . . ?
C9 C10 H10 118.8 . . ?
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 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
I1 C1 C2 C3 175.2(4) . . . . ?
I1 C1 C2 C5 -6.3(8) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C1 C2 C5 C6 87.9(7) . . . . ?
C1 C2 C5 C10 -91.7(7) . . . . ?
C2 C1 C2 C3 -2.7(11) 8_575 . . . ?
C2 C1 C2 C5 175.7(4) 8_575 . . . ?
C2 C3 C4 C3 1.1(11) . . . 8_575 ?
C2 C5 C6 C7 -176.3(5) . . . . ?
C2 C5 C6 C11 2.5(8) . . . . ?
C2 C5 C10 C9 176.8(5) . . . . ?
C3 C2 C5 C6 -93.6(7) . . . . ?
C3 C2 C5 C10 86.7(7) . . . . ?
C5 C2 C3 C4 -177.8(6) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C5 C10 C9 -2.9(8) . . . . ?
C6 C7 C8 C9 -2.9(9) . . . . ?
C6 C7 C8 C12 175.3(5) . . . . ?
C7 C8 C9 C10 3.4(8) . . . . ?
C7 C8 C9 C13 -177.2(5) . . . . ?
C8 C9 C10 C5 -0.5(9) . . . . ?
C10 C5 C6 C7 3.3(8) . . . . ?
C10 C5 C6 C11 -177.9(5) . . . . ?
C11 C6 C7 C8 -179.3(5) . . . . ?
C12 C8 C9 C10 -174.8(5) . . . . ?
C12 C8 C9 C13 4.6(9) . . . . ?
C13 C9 C10 C5 -179.9(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-4 0 0 0.0555 -4.0000 -0.0016 0.0002 0.1738 -0.9962 0.3208
0 18 0 0.0010 -0.0000 18.0000 0.0000 0.9819 0.2100 0.1151
0 -18 0 0.0218 0.0000 -18.0000 -0.0000 -0.9819 -0.2100 -0.1151
4 0 -1 0.0582 4.0000 0.0017 -1.0002 -0.1950 1.0308 -0.2018
0 -2 8 0.0374 0.0000 -2.0008 8.0000 0.0604 -0.3005 -0.9645
-2 2 -7 0.0527 -2.0000 1.9999 -7.0000 0.0477 -0.2323 1.0059

_olex2_exptl_crystal_mounting_method "'in fomblin film on a micromount"
# This is the default assumed mounting details'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1500845'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;
_nottingham_internal_coll_name   CHRSLC
_nottingham_internal_coll_number 13922
_nottingham_internal_coll_client HRS/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '30.0000, 120.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxhrs
_nottingham_internal_coll_date   21/08/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 22/08/2014
_nottingham_internal_process_user pcxhrs
_nottingham_internal_solution_date 28/05/2015
_nottingham_internal_solution_user pcxtb
_nottingham_internal_refinement_date 28/05/2015
_nottingham_internal_refinement_user pcxtb
_nottingham_internal_self_archive_date 28/05/2015
_nottingham_internal_self_validation_date 28/05/2015
_nottingham_internal_self_validation_user pcxtb
_nottingham_internal_validation_date 22/8/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 22/8/2016
_refine_special_details          ?
_audit_creation_date             2015-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Li2'
_chemical_formula_sum            'C48 H50 Li2'
_chemical_formula_weight         640.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H50 Li2'
_chemical_oxdiff_usercomment     
'CHRSLC #13922 MOUNTED ON A MICROMOUNT IN FOMBLIN FILM FOR HRS/DLK'
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'
Li Li 0.0008 0.0003 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.4731(2)
_cell_length_b                   12.4731(2)
_cell_length_c                   48.7421(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7583.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11236
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.1730
_cell_measurement_theta_min      3.5910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.1276
_exptl_crystal_size_min          0.0525
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            31941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.365
_diffrn_reflns_theta_min         3.658
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   26.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega -111.00  -33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   79.00  159.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   61.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   91.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   44.00   94.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   45.00   75.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   66.00   91.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00  114.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152   53.0000   80.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega   17.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152   57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  177.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  125.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 11 omega   94.00  142.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  125.0000   30.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      0.0019126000
_diffrn_orient_matrix_UB_12      -0.0777049000
_diffrn_orient_matrix_UB_13      -0.0245591000
_diffrn_orient_matrix_UB_21      -0.1227662000
_diffrn_orient_matrix_UB_22      -0.0116908000
_diffrn_orient_matrix_UB_23      0.0017736000
_diffrn_orient_matrix_UB_31      -0.0134648000
_diffrn_orient_matrix_UB_32      0.0952739000
_diffrn_orient_matrix_UB_33      -0.0198126000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                6878
_reflns_number_total             7589
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 2592 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_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     463
_refine_ls_number_reflns         7589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0375
_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)+(0.0552P)²+0.1836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0951
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C17(H17), C20(H20), C27(H27),
 C28(H28), C29(H29), C32(H32), C35(H35), C41(H41), C44(H44)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.84189(15) 0.66121(16) 0.42616(4) 0.0272(4) Uani 1 1 d . . . . .
C2 C 0.75358(15) 0.59137(16) 0.42758(4) 0.0289(4) Uani 1 1 d . . . . .
C3 C 0.64952(15) 0.62389(17) 0.42074(4) 0.0339(4) Uani 1 1 d . . . . .
H3 H 0.5913 0.5755 0.4228 0.041 Uiso 1 1 calc R . . . .
C4 C 0.63140(16) 0.72623(18) 0.41099(4) 0.0372(5) Uani 1 1 d . . . . .
H4 H 0.5613 0.7473 0.4056 0.045 Uiso 1 1 calc R . . . .
C5 C 0.71547(17) 0.79777(17) 0.40907(4) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.7037 0.8679 0.4021 0.042 Uiso 1 1 calc R . . . .
C6 C 0.81776(15) 0.76646(15) 0.41739(4) 0.0290(4) Uani 1 1 d . . . . .
C7 C 0.77299(15) 0.47722(16) 0.43600(4) 0.0299(4) Uani 1 1 d . . . . .
C8 C 0.84916(16) 0.41829(16) 0.42137(4) 0.0313(4) Uani 1 1 d . . . . .
H8 H 0.8873 0.4531 0.4070 0.038 Uiso 1 1 calc R . . . .
C9 C 0.87191(17) 0.31102(17) 0.42674(4) 0.0358(4) Uani 1 1 d . . . . .
C10 C 0.81647(18) 0.26000(18) 0.44778(4) 0.0392(5) Uani 1 1 d . . . . .
C11 C 0.74332(18) 0.31929(18) 0.46306(4) 0.0380(5) Uani 1 1 d . . . . .
H11 H 0.7071 0.2848 0.4778 0.046 Uiso 1 1 calc R . . . .
C12 C 0.72044(16) 0.42672(17) 0.45790(4) 0.0335(4) Uani 1 1 d . . . . .
C13 C 0.9534(2) 0.2525(2) 0.40995(5) 0.0517(6) Uani 1 1 d . . . . .
H13A H 0.9883 0.3027 0.3973 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.9180 0.1957 0.3994 0.078 Uiso 1 1 calc GR . . . .
H13C H 1.0073 0.2207 0.4221 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.8344(2) 0.1428(2) 0.45388(6) 0.0545(6) Uani 1 1 d . . . . .
H14A H 0.8223 0.1007 0.4372 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.7843 0.1195 0.4682 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.9081 0.1321 0.4602 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.64251(19) 0.4849(2) 0.47617(5) 0.0452(5) Uani 1 1 d . . . . .
H15A H 0.5698 0.4769 0.4689 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.6614 0.5611 0.4769 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.6456 0.4546 0.4947 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.90708(15) 0.84683(15) 0.41862(4) 0.0298(4) Uani 1 1 d . . . . .
C17 C 0.95815(16) 0.86025(16) 0.44388(4) 0.0319(4) Uani 1 1 d . . . . .
H17 H 0.9307 0.8227 0.4593 0.038 Uiso 1 1 calc R . . . .
C18 C 1.04705(16) 0.92571(16) 0.44756(4) 0.0353(4) Uani 1 1 d . . . . .
C19 C 1.08768(17) 0.98031(16) 0.42489(5) 0.0373(5) Uani 1 1 d . . . . .
C20 C 1.03738(18) 0.96673(16) 0.39977(5) 0.0384(5) Uani 1 1 d . . . . .
H20 H 1.0656 1.0038 0.3844 0.046 Uiso 1 1 calc R . . . .
C21 C 0.94760(17) 0.90170(16) 0.39580(4) 0.0339(4) Uani 1 1 d . . . . .
C22 C 1.0982(2) 0.9330(2) 0.47521(5) 0.0498(6) Uani 1 1 d . . . . .
H22A H 1.0492 0.9039 0.4891 0.075 Uiso 1 1 calc GR . . . .
H22B H 1.1138 1.0082 0.4794 0.075 Uiso 1 1 calc GR . . . .
H22C H 1.1650 0.8917 0.4753 0.075 Uiso 1 1 calc GR . . . .
C23 C 1.18507(19) 1.05144(19) 0.42756(6) 0.0479(6) Uani 1 1 d . . . . .
H23A H 1.2043 1.0800 0.4095 0.072 Uiso 1 1 calc GR . . . .
H23B H 1.2451 1.0096 0.4349 0.072 Uiso 1 1 calc GR . . . .
H23C H 1.1690 1.1109 0.4400 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.8984(2) 0.8900(2) 0.36783(5) 0.0466(5) Uani 1 1 d . . . . .
H24A H 0.8753 0.8156 0.3651 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.9514 0.9089 0.3538 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.8363 0.9378 0.3663 0.070 Uiso 1 1 calc GR . . . .
C25 C 1.12848(14) 0.59565(15) 0.43356(4) 0.0264(4) Uani 1 1 d . . . . .
C26 C 1.16943(15) 0.55266(15) 0.45828(4) 0.0285(4) Uani 1 1 d . . . . .
C27 C 1.27847(16) 0.53785(17) 0.46301(4) 0.0349(4) Uani 1 1 d . . . . .
H27 H 1.3025 0.5080 0.4799 0.042 Uiso 1 1 calc R . . . .
C28 C 1.35164(15) 0.56682(18) 0.44305(5) 0.0374(5) Uani 1 1 d . . . . .
H28 H 1.4263 0.5580 0.4462 0.045 Uiso 1 1 calc R . . . .
C29 C 1.31604(15) 0.60855(16) 0.41849(4) 0.0324(4) Uani 1 1 d . . . . .
H29 H 1.3664 0.6281 0.4048 0.039 Uiso 1 1 calc R . . . .
C30 C 1.20678(14) 0.62218(14) 0.41368(4) 0.0269(4) Uani 1 1 d . . . . .
C31 C 1.08929(15) 0.52277(16) 0.47986(4) 0.0296(4) Uani 1 1 d . . . . .
C32 C 1.02497(16) 0.60278(17) 0.49118(4) 0.0327(4) Uani 1 1 d . . . . .
H32 H 1.0386 0.6751 0.4861 0.039 Uiso 1 1 calc R . . . .
C33 C 0.94192(17) 0.58236(18) 0.50948(4) 0.0364(5) Uani 1 1 d . . . . .
C34 C 0.92237(18) 0.47577(19) 0.51691(4) 0.0393(5) Uani 1 1 d . . . . .
C35 C 0.98632(19) 0.39646(18) 0.50561(4) 0.0418(5) Uani 1 1 d . . . . .
H35 H 0.9725 0.3242 0.5107 0.050 Uiso 1 1 calc R . . . .
C36 C 1.06959(18) 0.41619(17) 0.48734(4) 0.0358(4) Uani 1 1 d . . . . .
C37 C 0.8763(2) 0.6733(2) 0.52062(6) 0.0559(7) Uani 1 1 d . . . . .
H37A H 0.8861 0.6777 0.5405 0.084 Uiso 1 1 calc GR . . . .
H37B H 0.8005 0.6609 0.5165 0.084 Uiso 1 1 calc GR . . . .
H37C H 0.8996 0.7406 0.5121 0.084 Uiso 1 1 calc GR . . . .
C38 C 0.8346(2) 0.4458(2) 0.53672(5) 0.0551(6) Uani 1 1 d . . . . .
H38A H 0.8585 0.4602 0.5555 0.083 Uiso 1 1 calc GR . . . .
H38B H 0.8180 0.3694 0.5348 0.083 Uiso 1 1 calc GR . . . .
H38C H 0.7704 0.4882 0.5327 0.083 Uiso 1 1 calc GR . . . .
C39 C 1.1326(2) 0.32449(19) 0.47558(6) 0.0533(6) Uani 1 1 d . . . . .
H39A H 1.1423 0.3355 0.4558 0.080 Uiso 1 1 calc GR . . . .
H39B H 1.0937 0.2573 0.4787 0.080 Uiso 1 1 calc GR . . . .
H39C H 1.2028 0.3208 0.4845 0.080 Uiso 1 1 calc GR . . . .
C40 C 1.16967(15) 0.66437(15) 0.38645(4) 0.0275(4) Uani 1 1 d . . . . .
C41 C 1.08773(15) 0.60896(15) 0.37277(4) 0.0300(4) Uani 1 1 d . . . . .
H41 H 1.0578 0.5474 0.3813 0.036 Uiso 1 1 calc R . . . .
C42 C 1.04803(17) 0.63953(17) 0.34730(4) 0.0359(4) Uani 1 1 d . . . . .
C43 C 1.09267(18) 0.72892(17) 0.33450(4) 0.0365(4) Uani 1 1 d . . . . .
C44 C 1.17148(17) 0.78637(16) 0.34821(4) 0.0353(4) Uani 1 1 d . . . . .
H44 H 1.2000 0.8486 0.3397 0.042 Uiso 1 1 calc R . . . .
C45 C 1.21092(15) 0.75708(15) 0.37400(4) 0.0305(4) Uani 1 1 d . . . . .
C46 C 0.9588(2) 0.5777(2) 0.33404(5) 0.0522(6) Uani 1 1 d . . . . .
H46A H 0.8952 0.6234 0.3325 0.078 Uiso 1 1 calc GR . . . .
H46B H 0.9418 0.5147 0.3452 0.078 Uiso 1 1 calc GR . . . .
H46C H 0.9812 0.5546 0.3157 0.078 Uiso 1 1 calc GR . . . .
C47 C 1.0555(2) 0.7641(2) 0.30644(5) 0.0495(6) Uani 1 1 d . . . . .
H47A H 1.0650 0.7051 0.2934 0.074 Uiso 1 1 calc GR . . . .
H47B H 1.0980 0.8260 0.3005 0.074 Uiso 1 1 calc GR . . . .
H47C H 0.9796 0.7841 0.3073 0.074 Uiso 1 1 calc GR . . . .
C48 C 1.29266(18) 0.82789(17) 0.38771(5) 0.0392(5) Uani 1 1 d . . . . .
H48A H 1.2794 0.8293 0.4075 0.059 Uiso 1 1 calc GR . . . .
H48B H 1.2871 0.9008 0.3803 0.059 Uiso 1 1 calc GR . . . .
H48C H 1.3647 0.7997 0.3842 0.059 Uiso 1 1 calc GR . . . .
Li1 Li 1.0083(3) 0.6930(3) 0.41485(7) 0.0327(7) Uani 1 1 d . . . . .
Li2 Li 0.9593(3) 0.5580(3) 0.44481(7) 0.0319(7) 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
C1 C2 1.406(3) . ?
C1 C6 1.413(3) . ?
C1 Li1 2.184(4) . ?
C1 Li2 2.151(4) . ?
C2 C3 1.400(3) . ?
C2 C7 1.501(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C16 1.500(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.402(3) . ?
C7 Li2 2.568(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C8 Li2 2.495(4) . ?
C9 C10 1.391(3) . ?
C9 C13 1.495(3) . ?
C10 C11 1.391(3) . ?
C10 C14 1.509(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 C15 1.505(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(3) . ?
C16 C21 1.400(3) . ?
C16 Li1 2.305(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C17 Li1 2.598(4) . ?
C18 C19 1.393(3) . ?
C18 C22 1.494(3) . ?
C19 C20 1.386(3) . ?
C19 C23 1.510(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(3) . ?
C21 C24 1.502(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.414(3) . ?
C25 C30 1.415(3) . ?
C25 Li1 2.133(4) . ?
C25 Li2 2.231(4) . ?
C26 C27 1.392(3) . ?
C26 C31 1.498(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 C40 1.501(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.400(3) . ?
C31 Li2 2.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C32 Li2 2.469(4) . ?
C33 C34 1.399(3) . ?
C33 C37 1.500(3) . ?
C34 C35 1.385(3) . ?
C34 C38 1.507(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 C39 1.501(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.403(3) . ?
C40 C45 1.403(3) . ?
C40 Li1 2.469(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(3) . ?
C41 Li1 2.507(4) . ?
C42 C43 1.394(3) . ?
C42 C46 1.500(3) . ?
C43 C44 1.388(3) . ?
C43 C47 1.509(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(3) . ?
C45 C48 1.505(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Li1 Li2 2.311(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 115.06(17) . . ?
C2 C1 Li1 150.40(17) . . ?
C2 C1 Li2 98.12(15) . . ?
C6 C1 Li1 87.58(15) . . ?
C6 C1 Li2 145.99(17) . . ?
Li2 C1 Li1 64.43(13) . . ?
C1 C2 C7 118.33(16) . . ?
C3 C2 C1 122.34(19) . . ?
C3 C2 C7 119.30(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.11(19) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.79(19) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.62(19) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C16 116.78(16) . . ?
C5 C6 C1 122.89(18) . . ?
C5 C6 C16 120.27(17) . . ?
C2 C7 Li2 79.62(13) . . ?
C8 C7 C2 117.97(17) . . ?
C8 C7 C12 118.05(19) . . ?
C8 C7 Li2 71.12(13) . . ?
C12 C7 C2 123.97(18) . . ?
C12 C7 Li2 118.16(15) . . ?
C7 C8 H8 118.4 . . ?
C7 C8 Li2 76.89(14) . . ?
C9 C8 C7 123.24(19) . . ?
C9 C8 H8 118.4 . . ?
C9 C8 Li2 118.20(16) . . ?
Li2 C8 H8 75.0 . . ?
C8 C9 C13 120.3(2) . . ?
C10 C9 C8 118.48(19) . . ?
C10 C9 C13 121.2(2) . . ?
C9 C10 C14 121.0(2) . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 C14 120.4(2) . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123.3(2) . . ?
C12 C11 H11 118.4 . . ?
C7 C12 C15 122.40(19) . . ?
C11 C12 C7 118.30(19) . . ?
C11 C12 C15 119.29(19) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 Li1 81.22(14) . . ?
C17 C16 C6 117.01(17) . . ?
C17 C16 C21 118.50(19) . . ?
C17 C16 Li1 85.41(14) . . ?
C21 C16 C6 124.27(18) . . ?
C21 C16 Li1 98.39(15) . . ?
C16 C17 H17 118.4 . . ?
C16 C17 Li1 62.19(13) . . ?
C18 C17 C16 123.27(19) . . ?
C18 C17 H17 118.4 . . ?
C18 C17 Li1 110.51(16) . . ?
Li1 C17 H17 97.0 . . ?
C17 C18 C19 118.4(2) . . ?
C17 C18 C22 119.55(19) . . ?
C19 C18 C22 122.0(2) . . ?
C18 C19 C23 120.8(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C23 120.8(2) . . ?
C19 C20 H20 118.1 . . ?
C19 C20 C21 123.81(19) . . ?
C21 C20 H20 118.1 . . ?
C16 C21 C24 121.7(2) . . ?
C20 C21 C16 117.6(2) . . ?
C20 C21 C24 120.67(19) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 115.01(16) . . ?
C26 C25 Li1 146.47(17) . . ?
C26 C25 Li2 93.01(15) . . ?
C30 C25 Li1 93.40(15) . . ?
C30 C25 Li2 150.54(16) . . ?
Li1 C25 Li2 63.91(13) . . ?
C25 C26 C31 116.85(16) . . ?
C27 C26 C25 123.00(18) . . ?
C27 C26 C31 120.16(17) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.58(19) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.82(18) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.48(18) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C40 118.34(16) . . ?
C29 C30 C25 122.10(18) . . ?
C29 C30 C40 119.56(17) . . ?
C26 C31 Li2 84.57(13) . . ?
C32 C31 C26 118.93(17) . . ?
C32 C31 C36 118.39(18) . . ?
C32 C31 Li2 76.21(14) . . ?
C36 C31 C26 122.42(18) . . ?
C36 C31 Li2 103.92(16) . . ?
C31 C32 H32 118.3 . . ?
C31 C32 Li2 70.52(13) . . ?
C33 C32 C31 123.5(2) . . ?
C33 C32 H32 118.3 . . ?
C33 C32 Li2 107.36(16) . . ?
Li2 C32 H32 92.1 . . ?
C32 C33 C34 118.0(2) . . ?
C32 C33 C37 120.0(2) . . ?
C34 C33 C37 122.0(2) . . ?
C33 C34 C38 121.9(2) . . ?
C35 C34 C33 118.38(19) . . ?
C35 C34 C38 119.7(2) . . ?
C34 C35 H35 118.0 . . ?
C34 C35 C36 124.0(2) . . ?
C36 C35 H35 118.0 . . ?
C31 C36 C39 122.1(2) . . ?
C35 C36 C31 117.8(2) . . ?
C35 C36 C39 120.0(2) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C40 Li1 78.81(13) . . ?
C41 C40 C30 118.19(16) . . ?
C41 C40 C45 117.89(17) . . ?
C41 C40 Li1 75.15(14) . . ?
C45 C40 C30 123.91(17) . . ?
C45 C40 Li1 114.97(15) . . ?
C40 C41 H41 118.3 . . ?
C40 C41 Li1 72.12(13) . . ?
C42 C41 C40 123.31(18) . . ?
C42 C41 H41 118.3 . . ?
C42 C41 Li1 118.38(16) . . ?
Li1 C41 H41 79.8 . . ?
C41 C42 C43 118.49(19) . . ?
C41 C42 C46 120.5(2) . . ?
C43 C42 C46 121.0(2) . . ?
C42 C43 C47 121.1(2) . . ?
C44 C43 C42 118.71(19) . . ?
C44 C43 C47 120.2(2) . . ?
C43 C44 H44 118.4 . . ?
C43 C44 C45 123.17(19) . . ?
C45 C44 H44 118.4 . . ?
C40 C45 C48 122.68(18) . . ?
C44 C45 C40 118.34(18) . . ?
C44 C45 C48 118.94(18) . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 Li1 C16 67.05(12) . . ?
C1 Li1 C17 77.25(12) . . ?
C1 Li1 C40 152.89(19) . . ?
C1 Li1 C41 120.40(17) . . ?
C1 Li1 Li2 57.10(12) . . ?
C16 Li1 C17 32.40(8) . . ?
C16 Li1 C40 127.70(16) . . ?
C16 Li1 C41 129.01(16) . . ?
C16 Li1 Li2 114.29(17) . . ?
C25 Li1 C1 117.19(17) . . ?
C25 Li1 C16 145.56(19) . . ?
C25 Li1 C17 113.18(16) . . ?
C25 Li1 C40 65.47(11) . . ?
C25 Li1 C41 80.47(13) . . ?
C25 Li1 Li2 60.10(13) . . ?
C40 Li1 C17 128.16(15) . . ?
C40 Li1 C41 32.73(8) . . ?
C41 Li1 C17 151.21(16) . . ?
Li2 Li1 C17 100.22(16) . . ?
Li2 Li1 C40 117.71(16) . . ?
Li2 Li1 C41 108.48(17) . . ?
C1 Li2 C7 63.16(11) . . ?
C1 Li2 C8 81.37(13) . . ?
C1 Li2 C25 114.44(16) . . ?
C1 Li2 C31 150.63(18) . . ?
C1 Li2 C32 118.51(16) . . ?
C1 Li2 Li1 58.47(12) . . ?
C8 Li2 C7 31.99(8) . . ?
C25 Li2 C7 153.83(17) . . ?
C25 Li2 C8 123.73(16) . . ?
C25 Li2 C31 64.75(11) . . ?
C25 Li2 C32 82.13(13) . . ?
C25 Li2 Li1 55.99(12) . . ?
C31 Li2 C7 131.27(15) . . ?
C31 Li2 C8 124.83(15) . . ?
C31 Li2 C32 33.27(8) . . ?
C32 Li2 C7 122.83(15) . . ?
C32 Li2 C8 139.48(15) . . ?
Li1 Li2 C7 114.82(16) . . ?
Li1 Li2 C8 111.42(16) . . ?
Li1 Li2 C31 113.86(17) . . ?
Li1 Li2 C32 108.99(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 3.1(3) . . . . ?
C1 C2 C7 C8 -54.2(2) . . . . ?
C1 C2 C7 C12 124.9(2) . . . . ?
C1 C2 C7 Li2 7.78(18) . . . . ?
C1 C6 C16 C17 -54.9(2) . . . . ?
C1 C6 C16 C21 119.5(2) . . . . ?
C1 C6 C16 Li1 25.31(18) . . . . ?
C2 C1 C6 C5 -3.9(3) . . . . ?
C2 C1 C6 C16 173.28(17) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C2 C7 C8 C9 -178.10(18) . . . . ?
C2 C7 C8 Li2 66.59(17) . . . . ?
C2 C7 C12 C11 178.03(18) . . . . ?
C2 C7 C12 C15 -3.2(3) . . . . ?
C3 C2 C7 C8 124.1(2) . . . . ?
C3 C2 C7 C12 -56.9(3) . . . . ?
C3 C2 C7 Li2 -173.93(18) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 4.4(3) . . . . ?
C4 C5 C6 C16 -172.68(19) . . . . ?
C5 C6 C16 C17 122.3(2) . . . . ?
C5 C6 C16 C21 -63.2(3) . . . . ?
C5 C6 C16 Li1 -157.43(19) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C1 C2 C7 178.40(17) . . . . ?
C6 C16 C17 C18 175.04(18) . . . . ?
C6 C16 C17 Li1 77.71(17) . . . . ?
C6 C16 C21 C20 -174.25(18) . . . . ?
C6 C16 C21 C24 4.5(3) . . . . ?
C7 C2 C3 C4 -175.15(18) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C13 179.1(2) . . . . ?
C8 C7 C12 C11 -2.9(3) . . . . ?
C8 C7 C12 C15 175.84(19) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C8 C9 C10 C14 177.6(2) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C10 C11 C12 C15 -178.1(2) . . . . ?
C12 C7 C8 C9 2.8(3) . . . . ?
C12 C7 C8 Li2 -112.52(19) . . . . ?
C13 C9 C10 C11 178.6(2) . . . . ?
C13 C9 C10 C14 -1.8(3) . . . . ?
C14 C10 C11 C12 -177.8(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C18 C22 -178.5(2) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
C17 C16 C21 C24 178.91(19) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C17 C18 C19 C23 -179.16(19) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C19 C20 C21 C24 -179.2(2) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
C21 C16 C17 Li1 -97.07(19) . . . . ?
C22 C18 C19 C20 178.1(2) . . . . ?
C22 C18 C19 C23 -1.1(3) . . . . ?
C23 C19 C20 C21 179.6(2) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C25 C26 C31 C32 -62.5(2) . . . . ?
C25 C26 C31 C36 111.5(2) . . . . ?
C25 C26 C31 Li2 8.46(18) . . . . ?
C25 C30 C40 C41 -48.2(2) . . . . ?
C25 C30 C40 C45 130.75(19) . . . . ?
C25 C30 C40 Li1 18.07(18) . . . . ?
C26 C25 C30 C29 -1.1(3) . . . . ?
C26 C25 C30 C40 177.71(16) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C26 C31 C32 C33 174.08(18) . . . . ?
C26 C31 C32 Li2 75.70(17) . . . . ?
C26 C31 C36 C35 -173.79(18) . . . . ?
C26 C31 C36 C39 4.1(3) . . . . ?
C27 C26 C31 C32 117.4(2) . . . . ?
C27 C26 C31 C36 -68.5(3) . . . . ?
C27 C26 C31 Li2 -171.60(19) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C25 0.8(3) . . . . ?
C28 C29 C30 C40 -178.00(18) . . . . ?
C29 C30 C40 C41 130.68(19) . . . . ?
C29 C30 C40 C45 -50.4(3) . . . . ?
C29 C30 C40 Li1 -163.05(19) . . . . ?
C30 C25 C26 C27 0.4(3) . . . . ?
C30 C25 C26 C31 -179.65(16) . . . . ?
C30 C40 C41 C42 -179.02(18) . . . . ?
C30 C40 C41 Li1 68.29(16) . . . . ?
C30 C40 C45 C44 178.32(17) . . . . ?
C30 C40 C45 C48 -3.9(3) . . . . ?
C31 C26 C27 C28 -179.31(19) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C31 C32 C33 C37 -179.8(2) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C32 C31 C36 C39 178.2(2) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C32 C33 C34 C38 179.6(2) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C34 C35 C36 C39 -178.3(2) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
C36 C31 C32 Li2 -98.57(19) . . . . ?
C37 C33 C34 C35 179.7(2) . . . . ?
C37 C33 C34 C38 -0.4(4) . . . . ?
C38 C34 C35 C36 -179.5(2) . . . . ?
C40 C41 C42 C43 0.8(3) . . . . ?
C40 C41 C42 C46 -178.9(2) . . . . ?
C41 C40 C45 C44 -2.7(3) . . . . ?
C41 C40 C45 C48 175.08(18) . . . . ?
C41 C42 C43 C44 -2.8(3) . . . . ?
C41 C42 C43 C47 178.0(2) . . . . ?
C42 C43 C44 C45 2.0(3) . . . . ?
C43 C44 C45 C40 0.8(3) . . . . ?
C43 C44 C45 C48 -177.08(19) . . . . ?
C45 C40 C41 C42 2.0(3) . . . . ?
C45 C40 C41 Li1 -110.73(18) . . . . ?
C46 C42 C43 C44 177.0(2) . . . . ?
C46 C42 C43 C47 -2.2(3) . . . . ?
C47 C43 C44 C45 -178.8(2) . . . . ?
Li1 C1 C2 C3 -136.6(3) . . . . ?
Li1 C1 C2 C7 41.6(4) . . . . ?
Li1 C1 C6 C5 156.3(2) . . . . ?
Li1 C1 C6 C16 -26.50(19) . . . . ?
Li1 C16 C17 C18 97.3(2) . . . . ?
Li1 C16 C21 C20 -89.2(2) . . . . ?
Li1 C16 C21 C24 89.6(2) . . . . ?
Li1 C17 C18 C19 69.1(2) . . . . ?
Li1 C17 C18 C22 -109.0(2) . . . . ?
Li1 C25 C26 C27 -144.9(3) . . . . ?
Li1 C25 C26 C31 35.0(4) . . . . ?
Li1 C25 C30 C29 160.50(19) . . . . ?
Li1 C25 C30 C40 -20.7(2) . . . . ?
Li1 C40 C41 C42 112.7(2) . . . . ?
Li1 C40 C45 C44 -88.5(2) . . . . ?
Li1 C40 C45 C48 89.3(2) . . . . ?
Li1 C41 C42 C43 87.3(2) . . . . ?
Li1 C41 C42 C46 -92.5(2) . . . . ?
Li2 C1 C2 C3 172.53(18) . . . . ?
Li2 C1 C2 C7 -9.2(2) . . . . ?
Li2 C1 C6 C5 -170.3(2) . . . . ?
Li2 C1 C6 C16 6.9(4) . . . . ?
Li2 C7 C8 C9 115.3(2) . . . . ?
Li2 C7 C12 C11 -85.4(2) . . . . ?
Li2 C7 C12 C15 93.3(2) . . . . ?
Li2 C8 C9 C10 92.2(2) . . . . ?
Li2 C8 C9 C13 -88.4(2) . . . . ?
Li2 C25 C26 C27 171.0(2) . . . . ?
Li2 C25 C26 C31 -9.1(2) . . . . ?
Li2 C25 C30 C29 -161.7(3) . . . . ?
Li2 C25 C30 C40 17.1(4) . . . . ?
Li2 C31 C32 C33 98.4(2) . . . . ?
Li2 C31 C36 C35 -81.4(2) . . . . ?
Li2 C31 C36 C39 96.5(2) . . . . ?
Li2 C32 C33 C34 77.9(2) . . . . ?
Li2 C32 C33 C37 -102.0(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-7 1 -12 0.0623 -7.0002 1.0066 -12.0009 0.2031 0.8263 0.4279
-7 -4 5 0.0784 -7.0015 -4.0050 4.9949 0.1751 0.9152 -0.3863
7 -2 14 0.0632 7.0000 -2.0081 13.9999 -0.1744 -0.8111 -0.5630
0 3 -30 0.0523 0.0020 3.0180 -30.0012 0.5023 -0.0887 0.8819
-1 5 26 0.0263 -1.0014 4.9876 26.0120 -1.0283 0.1108 -0.0267
1 -5 -26 0.0263 1.0014 -4.9876 -26.0120 1.0283 -0.1108 0.0267
2 6 -16 0.0594 2.0016 6.0116 -15.9942 -0.0705 -0.3444 0.8627
7 4 -3 0.0466 7.0014 4.0039 -2.9946 -0.2242 -0.9117 0.3465
0 -6 19 0.0641 -0.0015 -6.0131 18.9948 0.0008 0.1042 -0.9492

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'



####################################################################### 
# 
# 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_mnhrsi
_database_code_depnum_ccdc_archive 'CCDC 1515783'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MNHRSI
_nottingham_internal_coll_number 15465
_nottingham_internal_coll_client HRS/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '60.00, 240.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxhrs
_nottingham_internal_coll_date   14/01/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'SN, XDA 017/09'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 18/01/2016
_nottingham_internal_process_user pcxhrs
_nottingham_internal_solution_date 18/01/2016
_nottingham_internal_solution_user pcxhrs
_nottingham_internal_refinement_date 18/01/2016
_nottingham_internal_refinement_user pcxhrs
_nottingham_internal_self_archive_date 18/01/2016
_nottingham_internal_self_validation_date 18/01/2016
_nottingham_internal_self_validation_user pcxhrs
_nottingham_internal_validation_date 28/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 28/10/2016
_refine_special_details          
;
One half-occupied hexane molecule, C34-C39, was disordered across a 
special position. Similarity restraints (SIMU) and enhanced rigid 
bond restraints (RIGU) were applied to the anisotropic thermal 
parameters of these atoms. 

One of the flanking aryls on the m-terphenyl ligand (C8-C15) was 
disordered over two positions. The occupancies of the disordered 
atoms were refined competitively and converged at a ratio of 
0.58:042. Enhanced rigid bond restraints (RIGU) were applied to 
the anisotropic thermal parameters of these disordered atoms.
;
_audit_creation_date             2016-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H35 N O3, 0.5(C6 H14)'
_chemical_formula_sum            'C36 H42 N O3'
_chemical_formula_weight         536.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H35 N O3'
_chemical_oxdiff_usercomment     
'MNHRSI #15465 IN FOMBLIN FILM ON A MICROMOUNT FOR HRS/DLK'
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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.251(2)
_cell_length_b                   12.6345(10)
_cell_length_c                   16.0331(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.824(7)
_cell_angle_gamma                90
_cell_volume                     6237.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.7100
_cell_measurement_theta_min      3.7810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -2 10 0.0772
7 2 -10 0.0772
-16 5 0 0.0207
16 -5 0 0.0207
-17 -1 -4 0.0244
17 1 4 0.0244
-1 8 0 0.0290
1 -8 0 0.0290

_exptl_crystal_recrystallization_method 'Recrystallised in hexanes'
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.041
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
-6.9994 -1.9946 9.9944 0.2247 0.9355 -0.2984
6.9994 1.9946 -9.9944 -0.2247 -0.9355 0.2984
-15.9654 5.0163 -0.0098 0.1114 0.2770 0.9607
15.9654 -5.0163 0.0098 -0.1114 -0.2770 -0.9607
-16.9887 -0.9760 -4.0015 0.7493 -0.1576 0.6452
16.9887 0.9760 4.0015 -0.7493 0.1576 -0.6452
-0.9677 7.9953 -0.0086 -0.6680 0.1387 0.6982
0.9677 -7.9953 0.0086 0.6680 -0.1387 -0.6982

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.955
_diffrn_reflns_theta_min         3.782
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00  -7.00   1.00   60.00    --  -38.50 -77.00  90.00  105
  2  ω    -70.00  35.00   1.00   60.00    --  -38.50  77.00 -60.00  105
  3  ω    -50.00  34.00   1.00   60.00    --  -38.50  38.00-180.00   84
  4  ω    -94.00  -2.00   1.00   60.00    --  -38.50 125.00  30.00   92
  5  ω     31.00  91.00   1.00  240.00    --  106.13 -30.00 -30.00   60
  6  ω     31.00  91.00   1.00  240.00    --  106.13 -30.00-150.00   60
  7  ω     35.00  98.00   1.00  240.00    --  106.13 -45.00 120.00   63
  8  ω     35.00  98.00   1.00  240.00    --  106.13 -45.00 -60.00   63
  9  ω     35.00 121.00   1.00  240.00    --  106.13-125.00 -90.00   86
 10  ω     35.00  98.00   1.00  240.00    --  106.13 -45.00 -90.00   63
 11  ω     19.00 178.00   1.00  240.00    --  106.13   0.00 -60.00  159
 12  ω   -112.00  -7.00   1.00   60.00    --  -38.50 -77.00-150.00  105
 13  ω     12.00  67.00   1.00   60.00    --   43.32  77.00   0.00   55
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0345379000
_diffrn_orient_matrix_UB_12      -0.0877545000
_diffrn_orient_matrix_UB_13      -0.0192194000
_diffrn_orient_matrix_UB_21      -0.0123937000
_diffrn_orient_matrix_UB_22      0.0159452000
_diffrn_orient_matrix_UB_23      0.0881027000
_diffrn_orient_matrix_UB_31      -0.0340233000
_diffrn_orient_matrix_UB_32      0.0831628000
_diffrn_orient_matrix_UB_33      -0.0370861000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3892
_reflns_number_total             6245
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.052
_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     475
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+2.3295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1692
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C34, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8B, C9B, H9B, C10B, C11B, H11B, C12B, C13B, H13A, H13B, H13C, C14B, H14A,
 H14B, H14C, C15B, H15A, H15B, H15C, C8A, C9A, H9A, C10A, C11A, H11A, C12A,
 C13A, H13D, H13E, H13F, C14A, H14D, H14E, H14F, C15A, H15D, H15E, H15F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(C13B)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Fixed Sof: C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C37(0.5) H37(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
5.a Ternary CH refined with riding coordinates:
 C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C18(H18), C20(H20), C27(H27), C29(H29),
 C31(H31), C9B(H9B), C11B(H11B), C9A(H9A), C11A(H11A)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C13B(H13A,H13B,H13C), C14B(H14A,H14B,H14C),
 C15B(H15A,H15B,H15C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
O1 O 0.33834(5) 0.47874(16) 0.55047(10) 0.0356(4) Uani 1 1 d . . . . .
O2 O 0.20900(6) 0.67239(16) 0.55537(11) 0.0429(5) Uani 1 1 d . . . . .
O3 O 0.15841(5) 0.54033(16) 0.27836(11) 0.0376(4) Uani 1 1 d . . . . .
N1 N 0.30673(6) 0.48186(17) 0.41168(12) 0.0295(5) Uani 1 1 d . . . . .
H1 H 0.3125 0.4719 0.3604 0.035 Uiso 1 1 calc R . . . .
C1 C 0.37616(7) 0.3944(2) 0.45111(14) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.41874(7) 0.4307(2) 0.47972(15) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.45325(8) 0.3739(2) 0.45845(19) 0.0432(7) Uani 1 1 d . . . . .
H3 H 0.4821 0.3986 0.4763 0.052 Uiso 1 1 calc R . . . .
C4 C 0.44633(9) 0.2812(2) 0.4114(2) 0.0477(8) Uani 1 1 d . . . . .
H4 H 0.4704 0.2423 0.3984 0.057 Uiso 1 1 calc R . . . .
C5 C 0.40454(8) 0.2454(2) 0.38358(19) 0.0414(7) Uani 1 1 d . . . . .
H5 H 0.4000 0.1821 0.3513 0.050 Uiso 1 1 calc R . . . .
C6 C 0.36898(7) 0.3016(2) 0.40245(15) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.42717(7) 0.5322(2) 0.52845(15) 0.0335(6) Uani 1 1 d . . . . .
C16 C 0.32420(7) 0.25993(19) 0.37159(15) 0.0285(5) Uani 1 1 d . . . . .
C17 C 0.30474(8) 0.2771(2) 0.28727(15) 0.0297(5) Uani 1 1 d . . . . .
C18 C 0.26233(8) 0.2421(2) 0.26017(15) 0.0306(5) Uani 1 1 d . . . . .
H18 H 0.2490 0.2537 0.2031 0.037 Uiso 1 1 calc R . . . .
C19 C 0.23914(8) 0.1905(2) 0.31491(15) 0.0305(5) Uani 1 1 d . . . . .
C20 C 0.25951(8) 0.1725(2) 0.39788(15) 0.0303(5) Uani 1 1 d . . . . .
H20 H 0.2442 0.1361 0.4354 0.036 Uiso 1 1 calc R . . . .
C21 C 0.30163(8) 0.2064(2) 0.42721(15) 0.0295(5) Uani 1 1 d . . . . .
C22 C 0.32856(9) 0.3331(2) 0.22538(16) 0.0379(6) Uani 1 1 d . . . . .
H22A H 0.3420 0.3979 0.2514 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.3080 0.3512 0.1741 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.3511 0.2864 0.2105 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.19294(8) 0.1548(2) 0.28480(17) 0.0382(6) Uani 1 1 d . . . . .
H23A H 0.1847 0.1032 0.3248 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.1907 0.1220 0.2288 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.1735 0.2160 0.2812 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.32298(8) 0.1823(2) 0.51702(16) 0.0356(6) Uani 1 1 d . . . . .
H24A H 0.3489 0.1389 0.5163 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.3026 0.1436 0.5459 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.3313 0.2486 0.5471 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.33892(7) 0.4551(2) 0.47688(14) 0.0272(5) Uani 1 1 d . . . . .
C26 C 0.26523(7) 0.52369(19) 0.41623(14) 0.0271(5) Uani 1 1 d . . . . .
C27 C 0.25636(8) 0.5788(2) 0.48588(15) 0.0313(5) Uani 1 1 d . . . . .
H27 H 0.2782 0.5888 0.5343 0.038 Uiso 1 1 calc R . . . .
C28 C 0.21468(8) 0.6194(2) 0.48347(15) 0.0326(6) Uani 1 1 d . . . . .
C29 C 0.18266(8) 0.6056(2) 0.41420(15) 0.0319(5) Uani 1 1 d . . . . .
H29 H 0.1544 0.6334 0.4137 0.038 Uiso 1 1 calc R . . . .
C30 C 0.19246(8) 0.5500(2) 0.34446(15) 0.0308(5) Uani 1 1 d . . . . .
C31 C 0.23327(8) 0.5085(2) 0.34437(15) 0.0291(5) Uani 1 1 d . . . . .
H31 H 0.2396 0.4706 0.2968 0.035 Uiso 1 1 calc R . . . .
C32 C 0.16847(9) 0.7253(3) 0.55238(18) 0.0472(7) Uani 1 1 d . . . . .
H32A H 0.1635 0.7730 0.5035 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.1690 0.7664 0.6044 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.1450 0.6730 0.5472 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.16682(9) 0.4843(2) 0.20565(17) 0.0418(7) Uani 1 1 d . . . . .
H33A H 0.1404 0.4828 0.1627 0.063 Uiso 1 1 calc GR . . . .
H33B H 0.1757 0.4117 0.2217 0.063 Uiso 1 1 calc GR . . . .
H33C H 0.1901 0.5198 0.1825 0.063 Uiso 1 1 calc GR . . . .
C8B C 0.4267(8) 0.6386(18) 0.4767(14) 0.026(3) Uani 0.43(3) 1 d . U P A 1
C9B C 0.4347(6) 0.7314(14) 0.5200(10) 0.031(2) Uani 0.43(3) 1 d . U P A 1
H9B H 0.4370 0.7942 0.4885 0.037 Uiso 0.43(3) 1 calc R U P A 1
C10B C 0.4395(5) 0.7396(11) 0.6074(10) 0.031(2) Uani 0.43(3) 1 d . U P A 1
C11B C 0.4403(5) 0.6480(14) 0.6561(9) 0.036(3) Uani 0.43(3) 1 d . U P A 1
H11B H 0.4449 0.6539 0.7160 0.043 Uiso 0.43(3) 1 calc R U P A 1
C12B C 0.4342(7) 0.5468(13) 0.6190(13) 0.031(3) Uani 0.43(3) 1 d . U P A 1
C13B C 0.4203(9) 0.628(3) 0.3827(18) 0.053(6) Uani 0.43(3) 1 d . U P A 1
H13A H 0.4410 0.5765 0.3673 0.080 Uiso 0.43(3) 1 calc GR U P A 1
H13B H 0.4252 0.6970 0.3576 0.080 Uiso 0.43(3) 1 calc GR U P A 1
H13C H 0.3906 0.6044 0.3615 0.080 Uiso 0.43(3) 1 calc GR U P A 1
C14B C 0.4442(6) 0.8463(13) 0.6510(11) 0.058(3) Uani 0.43(3) 1 d . U P A 1
H14A H 0.4389 0.9026 0.6084 0.087 Uiso 0.43(3) 1 calc GR U P A 1
H14B H 0.4736 0.8534 0.6833 0.087 Uiso 0.43(3) 1 calc GR U P A 1
H14C H 0.4230 0.8519 0.6894 0.087 Uiso 0.43(3) 1 calc GR U P A 1
C15B C 0.4340(6) 0.4506(13) 0.6718(10) 0.044(3) Uani 0.43(3) 1 d . U P A 1
H15A H 0.4060 0.4145 0.6569 0.066 Uiso 0.43(3) 1 calc GR U P A 1
H15B H 0.4386 0.4706 0.7317 0.066 Uiso 0.43(3) 1 calc GR U P A 1
H15C H 0.4574 0.4030 0.6616 0.066 Uiso 0.43(3) 1 calc GR U P A 1
C8A C 0.4284(7) 0.6190(13) 0.4915(9) 0.026(3) Uani 0.57(3) 1 d . U P A 2
C9A C 0.4346(5) 0.7143(12) 0.5411(9) 0.039(2) Uani 0.57(3) 1 d . U P A 2
H9A H 0.4336 0.7814 0.5141 0.046 Uiso 0.57(3) 1 calc R U P A 2
C10A C 0.4420(3) 0.7078(13) 0.6287(8) 0.040(2) Uani 0.57(3) 1 d . U P A 2
C11A C 0.4424(4) 0.6091(13) 0.6641(8) 0.043(2) Uani 0.57(3) 1 d . U P A 2
H11A H 0.4478 0.6032 0.7241 0.052 Uiso 0.57(3) 1 calc R U P A 2
C12A C 0.4355(6) 0.5176(13) 0.6163(11) 0.042(3) Uani 0.57(3) 1 d . U P A 2
C13A C 0.4225(5) 0.6319(15) 0.3957(12) 0.033(3) Uani 0.57(3) 1 d . U P A 2
H13D H 0.4488 0.6080 0.3757 0.050 Uiso 0.57(3) 1 calc GR U P A 2
H13E H 0.4173 0.7066 0.3809 0.050 Uiso 0.57(3) 1 calc GR U P A 2
H13F H 0.3977 0.5895 0.3689 0.050 Uiso 0.57(3) 1 calc GR U P A 2
C14A C 0.4481(4) 0.8099(12) 0.6794(9) 0.060(3) Uani 0.57(3) 1 d . U P A 2
H14D H 0.4636 0.8614 0.6499 0.090 Uiso 0.57(3) 1 calc GR U P A 2
H14E H 0.4650 0.7956 0.7355 0.090 Uiso 0.57(3) 1 calc GR U P A 2
H14F H 0.4197 0.8386 0.6855 0.090 Uiso 0.57(3) 1 calc GR U P A 2
C15A C 0.4359(4) 0.4107(13) 0.6590(8) 0.051(2) Uani 0.57(3) 1 d . U P A 2
H15D H 0.4061 0.3838 0.6533 0.077 Uiso 0.57(3) 1 calc GR U P A 2
H15E H 0.4482 0.4180 0.7192 0.077 Uiso 0.57(3) 1 calc GR U P A 2
H15F H 0.4535 0.3612 0.6323 0.077 Uiso 0.57(3) 1 calc GR U P A 2
C34 C 0.4932(8) 0.0342(13) 0.9654(11) 0.204(6) Uani 0.5 1 d . U P B -1
H34A H 0.4909 -0.0401 0.9477 0.306 Uiso 0.5 1 calc GR . P B -1
H34B H 0.4650 0.0592 0.9759 0.306 Uiso 0.5 1 calc GR . P B -1
H34C H 0.5147 0.0407 1.0174 0.306 Uiso 0.5 1 calc GR . P B -1
C35 C 0.5090(6) 0.1075(10) 0.8889(10) 0.153(4) Uani 0.5 1 d . U P B -1
H35A H 0.5123 0.1835 0.9035 0.183 Uiso 0.5 1 calc R . P B -1
H35B H 0.5354 0.0801 0.8701 0.183 Uiso 0.5 1 calc R . P B -1
C36 C 0.4646(5) 0.0811(10) 0.8230(9) 0.135(3) Uani 0.5 1 d . U P B -1
H36A H 0.4385 0.1023 0.8465 0.162 Uiso 0.5 1 calc R . P B -1
H36B H 0.4626 0.0048 0.8087 0.162 Uiso 0.5 1 calc R . P B -1
C37 C 0.4700(5) 0.1540(11) 0.7388(10) 0.122(3) Uani 0.5 1 d . U P B -1
H37 H 0.4730 0.2301 0.7561 0.147 Uiso 0.5 1 calc R . P B -1
C38 C 0.4315(4) 0.1413(9) 0.6814(9) 0.136(4) Uani 0.5 1 d . U P B -1
H38A H 0.4382 0.1279 0.6248 0.204 Uiso 0.5 1 calc GR . P B -1
H38B H 0.4139 0.2058 0.6802 0.204 Uiso 0.5 1 calc GR . P B -1
H38C H 0.4152 0.0813 0.6988 0.204 Uiso 0.5 1 calc GR . P B -1
C39 C 0.5072(6) 0.1225(12) 0.7086(10) 0.147(5) Uani 0.5 1 d . U P B -1
H39A H 0.5325 0.1294 0.7538 0.221 Uiso 0.5 1 calc GR . P B -1
H39B H 0.5113 0.1674 0.6607 0.221 Uiso 0.5 1 calc GR . P B -1
H39C H 0.5042 0.0486 0.6901 0.221 Uiso 0.5 1 calc GR . 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
O1 C25 1.220(3) . ?
O2 C28 1.371(3) . ?
O2 C32 1.426(3) . ?
O3 C30 1.373(3) . ?
O3 C33 1.426(3) . ?
N1 H1 0.8800 . ?
N1 C25 1.364(3) . ?
N1 C26 1.414(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.405(4) . ?
C1 C25 1.509(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.501(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C16 1.498(3) . ?
C7 C8B 1.58(2) . ?
C7 C12B 1.44(2) . ?
C7 C8A 1.251(16) . ?
C7 C12A 1.400(18) . ?
C16 C17 1.401(3) . ?
C16 C21 1.402(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.514(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C20 1.392(3) . ?
C19 C23 1.511(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 C24 1.511(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.384(3) . ?
C26 C31 1.403(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 C29 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(3) . ?
C30 C31 1.379(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C8B C9B 1.36(2) . ?
C8B C13B 1.49(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.387(14) . ?
C10B C11B 1.395(13) . ?
C10B C14B 1.513(16) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.409(15) . ?
C12B C15B 1.482(16) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C8A C9A 1.438(16) . ?
C8A C13A 1.524(16) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.386(11) . ?
C10A C11A 1.369(11) . ?
C10A C14A 1.520(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.384(12) . ?
C12A C15A 1.513(14) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.68(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.629(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.67(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.395(16) . ?
C37 C39 1.393(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C28 O2 C32 116.3(2) . . ?
C30 O3 C33 116.64(19) . . ?
C25 N1 H1 116.0 . . ?
C25 N1 C26 128.05(19) . . ?
C26 N1 H1 116.0 . . ?
C2 C1 C25 118.4(2) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 C25 121.2(2) . . ?
C1 C2 C7 121.3(2) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 119.7(2) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C16 121.9(2) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C16 118.9(2) . . ?
C2 C7 C8B 118.0(9) . . ?
C12B C7 C2 128.0(7) . . ?
C12B C7 C8B 113.9(11) . . ?
C8A C7 C2 121.3(7) . . ?
C8A C7 C12A 125.3(10) . . ?
C12A C7 C2 113.4(7) . . ?
C17 C16 C6 119.4(2) . . ?
C17 C16 C21 120.4(2) . . ?
C21 C16 C6 120.2(2) . . ?
C16 C17 C22 121.6(2) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C22 119.4(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 118.5(2) . . ?
C18 C19 C23 120.7(2) . . ?
C20 C19 C23 120.9(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C24 121.0(2) . . ?
C20 C21 C16 119.0(2) . . ?
C20 C21 C24 120.0(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N1 123.3(2) . . ?
O1 C25 C1 121.9(2) . . ?
N1 C25 C1 114.75(19) . . ?
C27 C26 N1 122.8(2) . . ?
C27 C26 C31 121.3(2) . . ?
C31 C26 N1 115.9(2) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(2) . . ?
C28 C27 H27 120.7 . . ?
O2 C28 C27 114.3(2) . . ?
O2 C28 C29 124.1(2) . . ?
C29 C28 C27 121.6(2) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(2) . . ?
C30 C29 H29 120.6 . . ?
O3 C30 C29 114.5(2) . . ?
O3 C30 C31 124.1(2) . . ?
C31 C30 C29 121.4(2) . . ?
C26 C31 H31 120.8 . . ?
C30 C31 C26 118.4(2) . . ?
C30 C31 H31 120.8 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9B C8B C7 118.7(14) . . ?
C9B C8B C13B 124.9(17) . . ?
C13B C8B C7 116(2) . . ?
C8B C9B H9B 118.0 . . ?
C8B C9B C10B 123.9(13) . . ?
C10B C9B H9B 118.0 . . ?
C9B C10B C11B 119.5(11) . . ?
C9B C10B C14B 121.2(10) . . ?
C11B C10B C14B 119.3(10) . . ?
C10B C11B H11B 119.0 . . ?
C10B C11B C12B 121.9(12) . . ?
C12B C11B H11B 119.0 . . ?
C7 C12B C15B 117.0(12) . . ?
C11B C12B C7 121.8(12) . . ?
C11B C12B C15B 121.1(14) . . ?
C8B C13B H13A 109.5 . . ?
C8B C13B H13B 109.5 . . ?
C8B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C10B C14B H14A 109.5 . . ?
C10B C14B H14B 109.5 . . ?
C10B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C12B C15B H15A 109.5 . . ?
C12B C15B H15B 109.5 . . ?
C12B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C7 C8A C9A 118.9(11) . . ?
C7 C8A C13A 124.3(14) . . ?
C9A C8A C13A 116.7(11) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A C8A 119.6(10) . . ?
C10A C9A H9A 120.2 . . ?
C9A C10A C14A 118.4(10) . . ?
C11A C10A C9A 117.6(9) . . ?
C11A C10A C14A 124.1(9) . . ?
C10A C11A H11A 118.6 . . ?
C10A C11A C12A 122.8(10) . . ?
C12A C11A H11A 118.6 . . ?
C7 C12A C15A 124.0(10) . . ?
C11A C12A C7 115.6(11) . . ?
C11A C12A C15A 120.4(12) . . ?
C8A C13A H13D 109.5 . . ?
C8A C13A H13E 109.5 . . ?
C8A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C10A C14A H14D 109.5 . . ?
C10A C14A H14E 109.5 . . ?
C10A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 113.3 . . ?
C34 C35 H35B 113.3 . . ?
H35A C35 H35B 110.6 . . ?
C36 C35 C34 92.2(13) . . ?
C36 C35 H35A 113.3 . . ?
C36 C35 H35B 113.3 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C35 C36 C37 102.7(12) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C36 C37 H37 109.0 . . ?
C38 C37 C36 106.0(12) . . ?
C38 C37 H37 109.0 . . ?
C39 C37 C36 109.2(13) . . ?
C39 C37 H37 109.0 . . ?
C39 C37 C38 114.6(15) . . ?
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 . . ?
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 . . ?

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
O2 C28 C29 C30 -180.0(2) . . . . ?
O3 C30 C31 C26 -179.8(2) . . . . ?
N1 C26 C27 C28 178.3(2) . . . . ?
N1 C26 C31 C30 -178.4(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C7 C8B -85.4(11) . . . . ?
C1 C2 C7 C12B 92.0(12) . . . . ?
C1 C2 C7 C8A -87.3(12) . . . . ?
C1 C2 C7 C12A 96.0(9) . . . . ?
C1 C6 C16 C17 101.6(3) . . . . ?
C1 C6 C16 C21 -77.0(3) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C1 C6 C16 179.4(2) . . . . ?
C2 C1 C25 O1 -50.3(3) . . . . ?
C2 C1 C25 N1 128.9(2) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C7 C8B C9B -179.5(16) . . . . ?
C2 C7 C8B C13B -3(2) . . . . ?
C2 C7 C12B C11B -177.7(10) . . . . ?
C2 C7 C12B C15B 1(2) . . . . ?
C2 C7 C8A C9A 177.1(12) . . . . ?
C2 C7 C8A C13A -1(2) . . . . ?
C2 C7 C12A C11A -178.5(8) . . . . ?
C2 C7 C12A C15A -0.3(16) . . . . ?
C3 C2 C7 C8B 91.3(11) . . . . ?
C3 C2 C7 C12B -91.4(12) . . . . ?
C3 C2 C7 C8A 89.4(12) . . . . ?
C3 C2 C7 C12A -87.4(9) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C16 -179.6(3) . . . . ?
C5 C6 C16 C17 -79.6(3) . . . . ?
C5 C6 C16 C21 101.9(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C1 C2 C7 177.2(2) . . . . ?
C6 C1 C25 O1 127.3(3) . . . . ?
C6 C1 C25 N1 -53.5(3) . . . . ?
C6 C16 C17 C18 -177.2(2) . . . . ?
C6 C16 C17 C22 2.5(4) . . . . ?
C6 C16 C21 C20 177.3(2) . . . . ?
C6 C16 C21 C24 -4.7(4) . . . . ?
C7 C2 C3 C4 -178.3(3) . . . . ?
C7 C8B C9B C10B -6(3) . . . . ?
C7 C8A C9A C10A 4(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C16 C21 C20 -1.2(4) . . . . ?
C17 C16 C21 C24 176.8(2) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C17 C18 C19 C23 179.0(2) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
C19 C20 C21 C24 -178.1(2) . . . . ?
C21 C16 C17 C18 1.3(4) . . . . ?
C21 C16 C17 C22 -179.0(2) . . . . ?
C22 C17 C18 C19 -179.8(2) . . . . ?
C23 C19 C20 C21 -178.8(2) . . . . ?
C25 N1 C26 C27 24.1(4) . . . . ?
C25 N1 C26 C31 -157.5(2) . . . . ?
C25 C1 C2 C3 178.2(2) . . . . ?
C25 C1 C2 C7 -5.2(3) . . . . ?
C25 C1 C6 C5 -177.0(2) . . . . ?
C25 C1 C6 C16 1.9(3) . . . . ?
C26 N1 C25 O1 -11.3(4) . . . . ?
C26 N1 C25 C1 169.5(2) . . . . ?
C26 C27 C28 O2 179.8(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C26 C31 C30 0.0(4) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 O3 -180.0(2) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C29 C30 C31 C26 -0.2(4) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C32 O2 C28 C27 173.3(2) . . . . ?
C32 O2 C28 C29 -7.1(4) . . . . ?
C33 O3 C30 C29 179.9(2) . . . . ?
C33 O3 C30 C31 -0.5(4) . . . . ?
C8B C7 C12B C11B 0(2) . . . . ?
C8B C7 C12B C15B 178.6(15) . . . . ?
C8B C9B C10B C11B 6(3) . . . . ?
C8B C9B C10B C14B -174(2) . . . . ?
C9B C10B C11B C12B -3(2) . . . . ?
C10B C11B C12B C7 0(2) . . . . ?
C10B C11B C12B C15B -178.5(14) . . . . ?
C12B C7 C8B C9B 3(3) . . . . ?
C12B C7 C8B C13B 179.0(18) . . . . ?
C13B C8B C9B C10B 178.5(19) . . . . ?
C14B C10B C11B C12B 177.2(14) . . . . ?
C8A C7 C12A C11A 5(2) . . . . ?
C8A C7 C12A C15A -176.9(15) . . . . ?
C8A C9A C10A C11A -0.9(19) . . . . ?
C8A C9A C10A C14A -179.6(14) . . . . ?
C9A C10A C11A C12A -0.6(15) . . . . ?
C10A C11A C12A C7 -1.0(17) . . . . ?
C10A C11A C12A C15A -179.3(11) . . . . ?
C12A C7 C8A C9A -6(2) . . . . ?
C12A C7 C8A C13A 175.3(14) . . . . ?
C13A C8A C9A C10A -177.3(12) . . . . ?
C14A C10A C11A C12A 178.0(11) . . . . ?
C34 C35 C36 C37 176.2(10) . . . . ?
C35 C36 C37 C38 -175.9(11) . . . . ?
C35 C36 C37 C39 60.2(15) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 1.161
_oxdiff_exptl_absorpt_empirical_full_min 0.907
