# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_gb_jkm011_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1820817'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-01-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H68 N2 O2'
_chemical_formula_sum            'C45 H68 N2 O2'
_chemical_formula_weight         669.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   40.9015(14)
_cell_length_b                   40.9015(14)
_cell_length_c                   9.3338(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15614.8(14)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8740
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      69.21
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1775 before and 0.0661 after correction. The Ratio of minimum to maximum transmission is 0.8287. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            63703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker MicroStar FR-592'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5662
_reflns_number_total             7156
_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       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.038
_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)+(0.0433P)²+9.9274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40), C43(H43), C24(H24), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C18(H18), C36(H36), C38(H38), C37(H37)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C42(H42A,H42B,H42C), C12(H12A,H12B,H12C), C45(H45A,
 H45B,H45C), C25(H25A,H25B,H25C), C41(H41A,H41B,H41C), C26(H26A,H26B,H26C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.65886(2) 0.31928(2) 0.45101(10) 0.0164(2) Uani 1 1 d . . . . .
O2 O 0.63066(2) 0.36152(2) 0.75265(11) 0.0229(2) Uani 1 1 d . . . . .
N2 N 0.74325(3) 0.35153(3) 0.39664(13) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.61442(3) 0.29895(3) 0.59578(12) 0.0160(2) Uani 1 1 d . . . . .
C4 C 0.68646(3) 0.33926(3) 0.47818(15) 0.0157(3) Uani 1 1 d . . . . .
C5 C 0.71138(3) 0.33714(3) 0.38423(15) 0.0160(3) Uani 1 1 d . . . . .
C15 C 0.62305(3) 0.28166(3) 0.72678(15) 0.0168(3) Uani 1 1 d . . . . .
C34 C 0.75030(3) 0.38451(3) 0.43990(16) 0.0179(3) Uani 1 1 d . . . . .
C16 C 0.60487(3) 0.28764(3) 0.85423(15) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.60389(3) 0.34402(3) 0.44522(15) 0.0179(3) Uani 1 1 d . . . . .
C27 C 0.71055(3) 0.31524(3) 0.24818(15) 0.0180(3) Uani 1 1 d . . . . .
C29 C 0.76672(3) 0.33420(3) 0.29918(16) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.64539(3) 0.35005(3) 0.65257(15) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.63051(3) 0.32739(3) 0.54179(15) 0.0164(3) Uani 1 1 d . . . . .
C39 C 0.73960(3) 0.41121(3) 0.35574(16) 0.0199(3) Uani 1 1 d . . . . .
C14 C 0.57760(3) 0.36245(3) 0.53096(16) 0.0207(3) Uani 1 1 d . . . . .
H14A H 0.566822 0.347312 0.597231 0.031 Uiso 1 1 calc GR . . . .
H14B H 0.561376 0.371593 0.464920 0.031 Uiso 1 1 calc GR . . . .
H14C H 0.587861 0.380189 0.585367 0.031 Uiso 1 1 calc GR . . . .
C35 C 0.76949(3) 0.39025(3) 0.56343(16) 0.0201(3) Uani 1 1 d . . . . .
C17 C 0.61210(4) 0.26991(4) 0.97787(16) 0.0221(3) Uani 1 1 d . . . . .
H17 H 0.599733 0.273858 1.062273 0.027 Uiso 1 1 calc R . . . .
C3 C 0.68122(3) 0.35682(3) 0.62050(15) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.58995(3) 0.31313(3) 0.37491(15) 0.0191(3) Uani 1 1 d . . . . .
H9A H 0.603352 0.306864 0.290948 0.023 Uiso 1 1 calc R . . . .
H9B H 0.567260 0.317066 0.342295 0.023 Uiso 1 1 calc R . . . .
C20 C 0.64869(3) 0.25831(3) 0.73130(16) 0.0194(3) Uani 1 1 d . . . . .
C13 C 0.61794(4) 0.36812(3) 0.33703(16) 0.0210(3) Uani 1 1 d . . . . .
H13A H 0.626604 0.387240 0.387634 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.600681 0.375049 0.270848 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.635571 0.357563 0.283037 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.68339(4) 0.32444(4) 0.14144(16) 0.0219(3) Uani 1 1 d . . . . .
H32A H 0.662056 0.318781 0.182247 0.033 Uiso 1 1 calc GR . . . .
H32B H 0.686618 0.312423 0.051724 0.033 Uiso 1 1 calc GR . . . .
H32C H 0.684213 0.347992 0.122374 0.033 Uiso 1 1 calc GR . . . .
C19 C 0.65469(4) 0.24151(4) 0.85856(16) 0.0230(3) Uani 1 1 d . . . . .
H19 H 0.671834 0.225842 0.860893 0.028 Uiso 1 1 calc R . . . .
C10 C 0.59063(3) 0.28578(3) 0.48838(15) 0.0190(3) Uani 1 1 d . . . . .
C40 C 0.78373(3) 0.36325(4) 0.65645(16) 0.0211(3) Uani 1 1 d . . . . .
H40 H 0.773718 0.342012 0.626611 0.025 Uiso 1 1 calc R . . . .
C28 C 0.74430(3) 0.32154(3) 0.18024(16) 0.0205(3) Uani 1 1 d . . . . .
H28A H 0.753187 0.301069 0.139211 0.025 Uiso 1 1 calc R . . . .
H28B H 0.742471 0.337946 0.102661 0.025 Uiso 1 1 calc R . . . .
C43 C 0.72143(4) 0.40704(3) 0.21527(16) 0.0220(3) Uani 1 1 d . . . . .
H43 H 0.722650 0.383399 0.188548 0.026 Uiso 1 1 calc R . . . .
C33 C 0.70652(4) 0.27862(3) 0.27925(16) 0.0227(3) Uani 1 1 d . . . . .
H33A H 0.723894 0.271404 0.344265 0.034 Uiso 1 1 calc GR . . . .
H33B H 0.707905 0.266317 0.189375 0.034 Uiso 1 1 calc GR . . . .
H33C H 0.685188 0.274765 0.323973 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.67057(4) 0.24930(4) 0.60478(17) 0.0231(3) Uani 1 1 d . . . . .
H24 H 0.664215 0.263112 0.520897 0.028 Uiso 1 1 calc R . . . .
C21 C 0.57787(4) 0.31306(4) 0.86861(16) 0.0225(3) Uani 1 1 d . . . . .
H21 H 0.575505 0.324504 0.774486 0.027 Uiso 1 1 calc R . . . .
C18 C 0.63663(4) 0.24681(4) 0.98128(16) 0.0240(3) Uani 1 1 d . . . . .
H18 H 0.641012 0.234811 1.066272 0.029 Uiso 1 1 calc R . . . .
C6 C 0.68608(4) 0.39397(3) 0.62780(17) 0.0233(3) Uani 1 1 d . . . . .
H6A H 0.709516 0.398956 0.628349 0.035 Uiso 1 1 calc GR . . . .
H6B H 0.676002 0.402449 0.715497 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.675833 0.404225 0.544220 0.035 Uiso 1 1 calc GR . . . .
C36 C 0.77626(4) 0.42249(4) 0.60267(18) 0.0261(3) Uani 1 1 d . . . . .
H36 H 0.789214 0.426546 0.685279 0.031 Uiso 1 1 calc R . . . .
C7 C 0.69979(4) 0.33987(4) 0.74357(16) 0.0239(3) Uani 1 1 d . . . . .
H7A H 0.690597 0.318043 0.759458 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.697623 0.352874 0.831236 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.722963 0.337914 0.718233 0.036 Uiso 1 1 calc GR . . . .
C38 C 0.74656(4) 0.44287(4) 0.40197(18) 0.0253(3) Uani 1 1 d . . . . .
H38 H 0.738711 0.460926 0.347993 0.030 Uiso 1 1 calc R . . . .
C11 C 0.55702(4) 0.27911(4) 0.55411(17) 0.0252(3) Uani 1 1 d . . . . .
H11A H 0.559164 0.262883 0.630790 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.542253 0.270725 0.480042 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.548118 0.299446 0.593602 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.78363(4) 0.30600(3) 0.37893(17) 0.0242(3) Uani 1 1 d . . . . .
H30A H 0.799596 0.314919 0.446770 0.036 Uiso 1 1 calc GR . . . .
H30B H 0.794848 0.291888 0.309733 0.036 Uiso 1 1 calc GR . . . .
H30C H 0.767246 0.293204 0.431117 0.036 Uiso 1 1 calc GR . . . .
C31 C 0.79291(4) 0.35677(4) 0.23757(17) 0.0232(3) Uani 1 1 d . . . . .
H31A H 0.782440 0.374545 0.184161 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.807147 0.344311 0.173141 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.805970 0.365958 0.315874 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.76461(4) 0.44855(4) 0.52441(19) 0.0295(4) Uani 1 1 d . . . . .
H37 H 0.768970 0.470306 0.554513 0.035 Uiso 1 1 calc R . . . .
C42 C 0.82086(4) 0.36090(4) 0.63549(18) 0.0264(3) Uani 1 1 d . . . . .
H42A H 0.825727 0.357553 0.533736 0.040 Uiso 1 1 calc GR . . . .
H42B H 0.829395 0.342456 0.691094 0.040 Uiso 1 1 calc GR . . . .
H42C H 0.831179 0.381192 0.668257 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.60196(4) 0.25391(4) 0.41831(17) 0.0260(3) Uani 1 1 d . . . . .
H12A H 0.623936 0.256896 0.378597 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.586806 0.247975 0.341247 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.602385 0.236457 0.490206 0.039 Uiso 1 1 calc GR . . . .
C45 C 0.68555(4) 0.41596(4) 0.22767(18) 0.0287(4) Uani 1 1 d . . . . .
H45A H 0.675345 0.402665 0.302695 0.043 Uiso 1 1 calc GR . . . .
H45B H 0.674619 0.411813 0.136022 0.043 Uiso 1 1 calc GR . . . .
H45C H 0.683507 0.439161 0.252290 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.66646(4) 0.21320(4) 0.56315(19) 0.0307(4) Uani 1 1 d . . . . .
H25A H 0.677006 0.199351 0.635326 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.676629 0.209350 0.469571 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.643138 0.207852 0.557976 0.046 Uiso 1 1 calc GR . . . .
C41 C 0.77692(4) 0.36836(4) 0.81723(17) 0.0285(4) Uani 1 1 d . . . . .
H41A H 0.791302 0.385554 0.854355 0.043 Uiso 1 1 calc GR . . . .
H41B H 0.781079 0.347935 0.868996 0.043 Uiso 1 1 calc GR . . . .
H41C H 0.754060 0.374846 0.830629 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.70705(4) 0.25516(4) 0.63698(19) 0.0320(4) Uani 1 1 d . . . . .
H26A H 0.711487 0.278710 0.637599 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.720397 0.244627 0.562999 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.712482 0.245887 0.730819 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.54465(4) 0.29788(4) 0.90769(18) 0.0303(4) Uani 1 1 d . . . . .
H22A H 0.538681 0.281510 0.835629 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.527938 0.315038 0.910427 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.546168 0.287421 1.001911 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.58603(4) 0.33873(4) 0.98294(17) 0.0298(4) Uani 1 1 d . . . . .
H23A H 0.584060 0.328902 1.078307 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.570807 0.357136 0.974784 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.608449 0.346550 0.968789 0.045 Uiso 1 1 calc GR . . . .
C44 C 0.73682(4) 0.42669(5) 0.09256(19) 0.0364(4) Uani 1 1 d . . . . .
H44A H 0.733422 0.450091 0.109421 0.055 Uiso 1 1 calc GR . . . .
H44B H 0.726566 0.420429 0.001723 0.055 Uiso 1 1 calc GR . . . .
H44C H 0.760318 0.422092 0.088142 0.055 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
O1 C4 1.4164(16) . ?
O1 C1 1.4738(16) . ?
O2 C2 1.2064(17) . ?
N2 C5 1.4350(17) . ?
N2 C34 1.4371(17) . ?
N2 C29 1.5004(17) . ?
N1 C15 1.4560(18) . ?
N1 C1 1.4285(17) . ?
N1 C10 1.4972(17) . ?
C4 C5 1.347(2) . ?
C4 C3 1.5253(19) . ?
C5 C27 1.5545(19) . ?
C15 C16 1.424(2) . ?
C15 C20 1.419(2) . ?
C34 C39 1.415(2) . ?
C34 C35 1.414(2) . ?
C16 C17 1.395(2) . ?
C16 C21 1.523(2) . ?
C8 C1 1.5685(19) . ?
C8 C14 1.5379(19) . ?
C8 C9 1.5335(19) . ?
C8 C13 1.5237(19) . ?
C27 C32 1.539(2) . ?
C27 C28 1.5408(19) . ?
C27 C33 1.5344(19) . ?
C29 C28 1.530(2) . ?
C29 C30 1.537(2) . ?
C29 C31 1.5270(19) . ?
C2 C1 1.5161(19) . ?
C2 C3 1.5214(18) . ?
C39 C43 1.517(2) . ?
C39 C38 1.394(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C35 C40 1.521(2) . ?
C35 C36 1.396(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(2) . ?
C3 C6 1.5337(19) . ?
C3 C7 1.542(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5407(19) . ?
C20 C19 1.394(2) . ?
C20 C24 1.527(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.380(2) . ?
C10 C11 1.530(2) . ?
C10 C12 1.530(2) . ?
C40 H40 1.0000 . ?
C40 C42 1.5345(19) . ?
C40 C41 1.541(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C45 1.517(2) . ?
C43 C44 1.534(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.536(2) . ?
C24 C26 1.541(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.538(2) . ?
C21 C23 1.534(2) . ?
C18 H18 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.377(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.380(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 H37 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C4 O1 C1 113.22(10) . . ?
C5 N2 C34 126.14(11) . . ?
C5 N2 C29 109.78(11) . . ?
C34 N2 C29 119.05(11) . . ?
C15 N1 C10 123.04(10) . . ?
C1 N1 C15 125.46(11) . . ?
C1 N1 C10 110.86(11) . . ?
O1 C4 C3 108.40(11) . . ?
C5 C4 O1 116.70(12) . . ?
C5 C4 C3 134.69(12) . . ?
N2 C5 C27 108.79(11) . . ?
C4 C5 N2 127.47(13) . . ?
C4 C5 C27 123.52(12) . . ?
C16 C15 N1 119.44(12) . . ?
C20 C15 N1 122.07(13) . . ?
C20 C15 C16 118.47(13) . . ?
C39 C34 N2 120.43(13) . . ?
C35 C34 N2 119.76(12) . . ?
C35 C34 C39 119.73(13) . . ?
C15 C16 C21 124.72(13) . . ?
C17 C16 C15 119.43(13) . . ?
C17 C16 C21 115.83(13) . . ?
C14 C8 C1 113.51(12) . . ?
C9 C8 C1 98.45(10) . . ?
C9 C8 C14 111.51(11) . . ?
C13 C8 C1 113.55(11) . . ?
C13 C8 C14 106.94(11) . . ?
C13 C8 C9 112.93(12) . . ?
C32 C27 C5 113.81(11) . . ?
C32 C27 C28 109.83(12) . . ?
C28 C27 C5 102.72(11) . . ?
C33 C27 C5 114.23(12) . . ?
C33 C27 C32 106.48(11) . . ?
C33 C27 C28 109.71(11) . . ?
N2 C29 C28 102.50(11) . . ?
N2 C29 C30 110.42(12) . . ?
N2 C29 C31 113.04(11) . . ?
C28 C29 C30 111.55(12) . . ?
C31 C29 C28 110.60(12) . . ?
C31 C29 C30 108.67(12) . . ?
O2 C2 C1 124.44(12) . . ?
O2 C2 C3 124.24(13) . . ?
C1 C2 C3 111.33(11) . . ?
O1 C1 C8 108.26(11) . . ?
O1 C1 C2 102.35(10) . . ?
N1 C1 O1 112.47(10) . . ?
N1 C1 C8 103.65(11) . . ?
N1 C1 C2 116.24(12) . . ?
C2 C1 C8 113.92(11) . . ?
C34 C39 C43 123.01(13) . . ?
C38 C39 C34 118.82(14) . . ?
C38 C39 C43 118.16(13) . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C35 C40 123.86(13) . . ?
C36 C35 C34 118.75(14) . . ?
C36 C35 C40 117.39(13) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.98(14) . . ?
C18 C17 H17 119.0 . . ?
C4 C3 C6 119.14(12) . . ?
C4 C3 C7 111.59(11) . . ?
C2 C3 C4 102.77(11) . . ?
C2 C3 C6 107.24(11) . . ?
C2 C3 C7 104.25(11) . . ?
C6 C3 C7 110.40(12) . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
C8 C9 C10 107.29(11) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C15 C20 C24 124.95(13) . . ?
C19 C20 C15 119.16(14) . . ?
C19 C20 C24 115.88(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C19 H19 118.8 . . ?
C18 C19 C20 122.36(14) . . ?
C18 C19 H19 118.8 . . ?
N1 C10 C9 102.17(10) . . ?
N1 C10 C11 112.31(12) . . ?
N1 C10 C12 113.32(11) . . ?
C11 C10 C9 112.90(12) . . ?
C11 C10 C12 106.95(12) . . ?
C12 C10 C9 109.28(12) . . ?
C35 C40 H40 108.4 . . ?
C35 C40 C42 110.60(12) . . ?
C35 C40 C41 112.86(13) . . ?
C42 C40 H40 108.4 . . ?
C42 C40 C41 108.15(12) . . ?
C41 C40 H40 108.4 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
C29 C28 C27 107.15(11) . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C39 C43 H43 107.4 . . ?
C39 C43 C44 112.67(13) . . ?
C45 C43 C39 112.41(13) . . ?
C45 C43 H43 107.4 . . ?
C45 C43 C44 109.16(13) . . ?
C44 C43 H43 107.4 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C24 H24 108.5 . . ?
C20 C24 C25 111.32(12) . . ?
C20 C24 C26 112.29(13) . . ?
C25 C24 H24 108.5 . . ?
C25 C24 C26 107.76(12) . . ?
C26 C24 H24 108.5 . . ?
C16 C21 H21 108.2 . . ?
C16 C21 C22 112.70(12) . . ?
C16 C21 C23 111.76(13) . . ?
C22 C21 H21 108.2 . . ?
C23 C21 H21 108.2 . . ?
C23 C21 C22 107.68(13) . . ?
C17 C18 C19 118.57(14) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.53(15) . . ?
C37 C36 H36 119.2 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.46(14) . . ?
C37 C38 H38 119.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C37 C38 119.60(14) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_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_copy_sq
_database_code_depnum_ccdc_archive 'CCDC 1825142'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H78 Fe N2 O2, 2(B F4)'
_chemical_formula_sum            'C56 H78 B2 F8 Fe N2 O2'
_chemical_formula_weight         1040.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        '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                   21.6194(8)
_cell_length_b                   10.6383(4)
_cell_length_c                   26.8304(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.299(2)
_cell_angle_gamma                90
_cell_volume                     6144.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6491
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.061
_cell_measurement_theta_min      2.238
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0831 before and 0.0487 after correction. The Ratio of minimum to maximum transmission is 0.9163. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         1.524
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5215
_reflns_number_total             6295
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.058
_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     324
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.039
_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)+(0.0319P)²+17.4260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F4) = Uanis(F4A) = Uanis(F2A) = Uanis(F2) = Uanis(F3A) = Uanis(F3) =
Uanis(F1A) = Uanis(F1)
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.53632(4) 0.750000 0.01599(12) Uani 1 2 d S T P . .
O1 O 0.43229(8) 0.84453(15) 0.69984(6) 0.0295(4) Uani 1 1 d . . . . .
N1 N 0.40176(8) 0.76545(17) 0.58943(7) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.44758(10) 0.7535(2) 0.62360(8) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.43705(10) 0.7447(2) 0.67899(8) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.51089(10) 0.7677(2) 0.60383(9) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.49149(11) 0.8149(2) 0.54999(9) 0.0265(5) Uani 1 1 d . . . . .
H4A H 0.494412 0.907638 0.548556 0.032 Uiso 1 1 calc R . . . .
H4B H 0.519123 0.778724 0.526270 0.032 Uiso 1 1 calc R . . . .
C5 C 0.42460(11) 0.7727(2) 0.53631(8) 0.0242(5) Uani 1 1 d . . . . .
C6 C 0.38738(12) 0.8653(3) 0.50362(9) 0.0337(6) Uani 1 1 d . . . . .
H6A H 0.343382 0.841726 0.501353 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.401901 0.864840 0.470082 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.392560 0.949611 0.518088 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.41967(15) 0.6419(3) 0.51328(10) 0.0412(7) Uani 1 1 d . . . . .
H7A H 0.441299 0.581410 0.536281 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.438705 0.641928 0.481521 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.375817 0.618167 0.507222 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.54588(11) 0.8716(2) 0.63533(10) 0.0289(6) Uani 1 1 d . . . . .
H8A H 0.517501 0.943828 0.637962 0.035 Uiso 1 1 calc R . . . .
H8B H 0.556729 0.838919 0.669577 0.035 Uiso 1 1 calc R . . . .
C9 C 0.60529(12) 0.9186(3) 0.61450(14) 0.0473(8) Uani 1 1 d . . . . .
H9A H 0.596951 0.935150 0.578572 0.071 Uiso 1 1 calc GR . . . .
H9B H 0.637787 0.854511 0.619846 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.619160 0.996243 0.631736 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.54496(11) 0.6390(2) 0.60671(10) 0.0286(6) Uani 1 1 d . . . . .
H10A H 0.561583 0.624770 0.641884 0.034 Uiso 1 1 calc R . . . .
H10B H 0.513877 0.572392 0.597880 0.034 Uiso 1 1 calc R . . . .
C11 C 0.59785(14) 0.6228(3) 0.57378(14) 0.0507(9) Uani 1 1 d . . . . .
H11A H 0.582443 0.637168 0.538731 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.614493 0.537351 0.577585 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.630758 0.683605 0.583750 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.33581(10) 0.7792(2) 0.59809(8) 0.0227(5) Uani 1 1 d . . . . .
C13 C 0.31387(11) 0.9021(3) 0.60415(10) 0.0304(6) Uani 1 1 d . . . . .
C14 C 0.25037(12) 0.9156(3) 0.60884(11) 0.0405(7) Uani 1 1 d . . . . .
H14 H 0.234078 0.997300 0.613425 0.049 Uiso 1 1 calc R . . . .
C15 C 0.21096(12) 0.8148(3) 0.60703(11) 0.0420(7) Uani 1 1 d . . . . .
H15 H 0.167833 0.827134 0.609509 0.050 Uiso 1 1 calc R . . . .
C16 C 0.23390(12) 0.6955(3) 0.60160(10) 0.0370(7) Uani 1 1 d . . . . .
H16 H 0.206172 0.626121 0.601082 0.044 Uiso 1 1 calc R . . . .
C17 C 0.29700(11) 0.6731(2) 0.59681(9) 0.0265(5) Uani 1 1 d . . . . .
C18 C 0.31804(11) 0.5381(2) 0.59232(9) 0.0302(6) Uani 1 1 d . . . . .
H18 H 0.364064 0.537103 0.590689 0.036 Uiso 1 1 calc R . . . .
C19 C 0.28685(14) 0.4758(3) 0.54484(11) 0.0437(7) Uani 1 1 d . . . . .
H19A H 0.307013 0.395101 0.539453 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.290876 0.530795 0.515998 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.242756 0.461889 0.548757 0.066 Uiso 1 1 calc GR . . . .
C20 C 0.30241(13) 0.4610(3) 0.63807(11) 0.0427(7) Uani 1 1 d . . . . .
H20A H 0.317983 0.504903 0.668812 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.322027 0.378083 0.637197 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.257278 0.450932 0.637324 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.35303(12) 1.0200(3) 0.60809(12) 0.0407(7) Uani 1 1 d . . . . .
H21 H 0.396714 0.997479 0.602364 0.049 Uiso 1 1 calc R . . . .
C22 C 0.35274(15) 1.0782(3) 0.66045(14) 0.0615(11) Uani 1 1 d . . . . .
H22A H 0.310168 1.101330 0.666391 0.092 Uiso 1 1 calc GR . . . .
H22B H 0.379049 1.153342 0.662682 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.368824 1.016935 0.685692 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.32915(14) 1.1188(3) 0.56901(14) 0.0527(9) Uani 1 1 d . . . . .
H23A H 0.323459 1.079519 0.535858 0.079 Uiso 1 1 calc GR . . . .
H23B H 0.359428 1.187238 0.568546 0.079 Uiso 1 1 calc GR . . . .
H23C H 0.289361 1.152478 0.577732 0.079 Uiso 1 1 calc GR . . . .
C24 C 0.43232(10) 0.6232(2) 0.70331(8) 0.0166(4) Uani 1 1 d . . . . .
C25 C 0.44374(10) 0.4982(2) 0.68622(8) 0.0195(5) Uani 1 1 d . . . . .
H25 H 0.457595 0.476002 0.654807 0.023 Uiso 1 1 calc R . . . .
C26 C 0.43058(11) 0.4140(2) 0.72471(9) 0.0244(5) Uani 1 1 d . . . . .
H26 H 0.433766 0.325042 0.723346 0.029 Uiso 1 1 calc R . . . .
C27 C 0.41184(10) 0.4844(2) 0.76573(9) 0.0236(5) Uani 1 1 d . . . . .
H27 H 0.400206 0.450541 0.796267 0.028 Uiso 1 1 calc R . . . .
C28 C 0.41344(10) 0.6131(2) 0.75335(8) 0.0195(5) Uani 1 1 d . . . . .
H28 H 0.403809 0.681050 0.774249 0.023 Uiso 1 1 calc R . . . .
F1A F 0.4881(2) 0.1467(5) 0.5684(2) 0.0465(4) Uani 0.490(4) 1 d . . . A 2
B1 B 0.4989(2) 0.2571(3) 0.60153(16) 0.0548(12) Uani 1 1 d . . . . .
F2A F 0.4952(2) 0.2249(3) 0.65593(16) 0.0465(4) Uani 0.490(4) 1 d . . . A 2
F3A F 0.4619(2) 0.3470(4) 0.58813(17) 0.0465(4) Uani 0.490(4) 1 d . . . A 2
F4A F 0.5586(3) 0.2871(4) 0.60478(19) 0.0465(4) Uani 0.490(4) 1 d . . . A 2
F1 F 0.5064(2) 0.1524(5) 0.5756(2) 0.0465(4) Uani 0.510(4) 1 d . . . A 1
F2 F 0.4636(2) 0.2331(3) 0.63906(15) 0.0465(4) Uani 0.510(4) 1 d . . . A 1
F3 F 0.4594(2) 0.3472(4) 0.56759(17) 0.0465(4) Uani 0.510(4) 1 d . . . A 1
F4 F 0.5576(2) 0.3250(4) 0.61163(18) 0.0465(4) Uani 0.510(4) 1 d . . . 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 C24 2.056(2) 2_656 ?
Fe1 C24 2.056(2) . ?
Fe1 C25 2.046(2) . ?
Fe1 C25 2.046(2) 2_656 ?
Fe1 C26 2.054(2) . ?
Fe1 C26 2.054(2) 2_656 ?
Fe1 C27 2.065(2) 2_656 ?
Fe1 C27 2.065(2) . ?
Fe1 C28 2.051(2) . ?
Fe1 C28 2.051(2) 2_656 ?
O1 C2 1.209(3) . ?
N1 C1 1.292(3) . ?
N1 C5 1.553(3) . ?
N1 C12 1.473(3) . ?
C1 C2 1.527(3) . ?
C1 C3 1.520(3) . ?
C2 C24 1.456(3) . ?
C3 C4 1.550(3) . ?
C3 C8 1.546(3) . ?
C3 C10 1.554(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(3) . ?
C5 C6 1.502(3) . ?
C5 C7 1.522(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.405(4) . ?
C12 C17 1.404(3) . ?
C13 C14 1.398(4) . ?
C13 C21 1.512(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(4) . ?
C17 C18 1.515(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.536(3) . ?
C18 C20 1.540(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.535(4) . ?
C21 C23 1.540(4) . ?
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 C25 1.435(3) . ?
C24 C28 1.443(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.416(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.421(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.410(3) . ?
C28 H28 0.9500 . ?
F1A B1 1.477(7) . ?
B1 F2A 1.508(6) . ?
B1 F3A 1.276(6) . ?
B1 F4A 1.326(7) . ?
B1 F1 1.330(7) . ?
B1 F2 1.342(5) . ?
B1 F3 1.527(6) . ?
B1 F4 1.464(7) . ?

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
C24 Fe1 C24 126.57(12) . 2_656 ?
C24 Fe1 C27 127.89(9) 2_656 . ?
C24 Fe1 C27 127.90(9) . 2_656 ?
C24 Fe1 C27 68.06(9) 2_656 2_656 ?
C24 Fe1 C27 68.06(9) . . ?
C25 Fe1 C24 158.96(9) 2_656 . ?
C25 Fe1 C24 40.96(9) . . ?
C25 Fe1 C24 40.96(9) 2_656 2_656 ?
C25 Fe1 C24 158.96(9) . 2_656 ?
C25 Fe1 C25 157.14(13) . 2_656 ?
C25 Fe1 C26 120.70(9) . 2_656 ?
C25 Fe1 C26 120.70(9) 2_656 . ?
C25 Fe1 C26 40.39(9) 2_656 2_656 ?
C25 Fe1 C26 40.39(9) . . ?
C25 Fe1 C27 68.24(9) . . ?
C25 Fe1 C27 68.24(9) 2_656 2_656 ?
C25 Fe1 C27 105.35(9) 2_656 . ?
C25 Fe1 C27 105.35(9) . 2_656 ?
C25 Fe1 C28 68.98(9) 2_656 2_656 ?
C25 Fe1 C28 121.09(9) 2_656 . ?
C25 Fe1 C28 68.98(9) . . ?
C25 Fe1 C28 121.10(9) . 2_656 ?
C26 Fe1 C24 160.64(9) . 2_656 ?
C26 Fe1 C24 68.05(9) . . ?
C26 Fe1 C24 68.05(9) 2_656 2_656 ?
C26 Fe1 C24 160.65(9) 2_656 . ?
C26 Fe1 C26 101.37(14) . 2_656 ?
C26 Fe1 C27 40.35(9) . . ?
C26 Fe1 C27 115.04(10) . 2_656 ?
C26 Fe1 C27 115.04(10) 2_656 . ?
C26 Fe1 C27 40.35(9) 2_656 2_656 ?
C27 Fe1 C27 148.97(14) 2_656 . ?
C28 Fe1 C24 113.28(9) 2_656 . ?
C28 Fe1 C24 41.14(8) . . ?
C28 Fe1 C24 113.28(9) . 2_656 ?
C28 Fe1 C24 41.14(8) 2_656 2_656 ?
C28 Fe1 C26 151.58(9) . 2_656 ?
C28 Fe1 C26 67.96(10) . . ?
C28 Fe1 C26 67.96(10) 2_656 2_656 ?
C28 Fe1 C26 151.59(9) 2_656 . ?
C28 Fe1 C27 168.07(9) . 2_656 ?
C28 Fe1 C27 40.05(9) . . ?
C28 Fe1 C27 168.06(9) 2_656 . ?
C28 Fe1 C27 40.05(9) 2_656 2_656 ?
C28 Fe1 C28 133.09(13) . 2_656 ?
C1 N1 C5 111.61(18) . . ?
C1 N1 C12 125.97(19) . . ?
C12 N1 C5 122.30(17) . . ?
N1 C1 C2 121.54(19) . . ?
N1 C1 C3 113.47(19) . . ?
C3 C1 C2 124.44(18) . . ?
O1 C2 C1 115.0(2) . . ?
O1 C2 C24 124.1(2) . . ?
C24 C2 C1 120.90(19) . . ?
C1 C3 C4 100.51(18) . . ?
C1 C3 C8 106.93(19) . . ?
C1 C3 C10 109.43(19) . . ?
C4 C3 C10 114.7(2) . . ?
C8 C3 C4 110.80(19) . . ?
C8 C3 C10 113.4(2) . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 C3 107.35(18) . . ?
C5 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
C4 C5 N1 99.69(17) . . ?
C6 C5 N1 111.7(2) . . ?
C6 C5 C4 113.1(2) . . ?
C6 C5 C7 110.4(2) . . ?
C7 C5 N1 108.10(19) . . ?
C7 C5 C4 113.3(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 108.6 . . ?
C3 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C3 114.7(2) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 108.1 . . ?
C3 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 C3 116.7(2) . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 116.9(2) . . ?
C17 C12 N1 120.1(2) . . ?
C17 C12 C13 122.9(2) . . ?
C12 C13 C21 126.0(2) . . ?
C14 C13 C12 116.8(2) . . ?
C14 C13 C21 117.2(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C18 125.5(2) . . ?
C16 C17 C12 116.5(2) . . ?
C16 C17 C18 118.0(2) . . ?
C17 C18 H18 108.7 . . ?
C17 C18 C19 111.3(2) . . ?
C17 C18 C20 110.6(2) . . ?
C19 C18 H18 108.7 . . ?
C19 C18 C20 108.6(2) . . ?
C20 C18 H18 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 108.7 . . ?
C13 C21 C22 110.4(3) . . ?
C13 C21 C23 111.6(2) . . ?
C22 C21 H21 108.7 . . ?
C22 C21 C23 108.6(2) . . ?
C23 C21 H21 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 Fe1 126.64(15) . . ?
C25 C24 Fe1 69.17(12) . . ?
C25 C24 C2 131.16(19) . . ?
C25 C24 C28 107.45(19) . . ?
C28 C24 Fe1 69.27(12) . . ?
C28 C24 C2 121.4(2) . . ?
Fe1 C25 H25 125.4 . . ?
C24 C25 Fe1 69.86(12) . . ?
C24 C25 H25 126.2 . . ?
C26 C25 Fe1 70.08(13) . . ?
C26 C25 C24 107.5(2) . . ?
C26 C25 H25 126.2 . . ?
Fe1 C26 H26 126.2 . . ?
C25 C26 Fe1 69.53(12) . . ?
C25 C26 H26 125.6 . . ?
C25 C26 C27 108.8(2) . . ?
C27 C26 Fe1 70.26(13) . . ?
C27 C26 H26 125.6 . . ?
Fe1 C27 H27 126.9 . . ?
C26 C27 Fe1 69.39(13) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 Fe1 69.44(13) . . ?
C28 C27 C26 108.3(2) . . ?
C28 C27 H27 125.8 . . ?
Fe1 C28 H28 125.4 . . ?
C24 C28 Fe1 69.60(12) . . ?
C24 C28 H28 126.1 . . ?
C27 C28 Fe1 70.50(13) . . ?
C27 C28 C24 107.9(2) . . ?
C27 C28 H28 126.1 . . ?
F1A B1 F2A 112.4(3) . . ?
F3A B1 F1A 111.5(5) . . ?
F3A B1 F2A 110.8(3) . . ?
F3A B1 F4A 114.7(4) . . ?
F4A B1 F1A 109.2(3) . . ?
F4A B1 F2A 97.4(4) . . ?
F1 B1 F2 109.8(3) . . ?
F1 B1 F3 107.6(4) . . ?
F1 B1 F4 111.4(3) . . ?
F2 B1 F3 104.1(3) . . ?
F2 B1 F4 119.8(4) . . ?
F4 B1 F3 103.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CD3CN/Et2O'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive
####################################################################### 
# 
# 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_gb_jkm20b_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1820818'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_audit_creation_date             2018-01-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H68 N2 O2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C47 H71 B2 F8 N3 O2'
_chemical_formula_weight         883.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.3381(5)
_cell_length_b                   10.2919(3)
_cell_length_c                   24.6126(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.6150(10)
_cell_angle_gamma                90
_cell_volume                     5025.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0717 before and 0.0624 after correction. The Ratio of minimum to maximum transmission is 0.8769. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.466
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker FR-591'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7538
_reflns_number_total             9239
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.030
_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)+(0.0690P)²+3.6777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          
'2 molecules of acetonitrile were squeezed,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 F5, B2, F7, F6, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5A, B2, F7A, F8A, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F6A)=Sof(F5A)=Sof(F8A)=Sof(F7A)=1-FVAR(1)
 Sof(F5)=Sof(F8)=Sof(F6)=Sof(F7)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C43(H43), C40(H40)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C18(H18), C36(H36), C38(H38), C37(H37)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C),
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C44(H44A,H44B,H44C), C14(H14A,H14B,
 H14C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C41(H41A,H41B,H41C), C11(H11A,
 H11B,H11C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C13(H13A,H13B,H13C),
 C42(H42A,H42B,H42C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C50A(H50A,H50B,
 H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.87018(6) 0.71292(13) 0.55016(6) 0.0259(3) Uani 1 1 d . . . . .
O1 O 0.77095(7) 0.89319(13) 0.47656(6) 0.0287(3) Uani 1 1 d . . . . .
F2 F 0.75727(9) 0.19317(14) 0.32933(6) 0.0540(4) Uani 1 1 d . . . . .
F1 F 0.84043(8) 0.33608(17) 0.37312(7) 0.0593(4) Uani 1 1 d . . . . .
N1 N 0.68252(7) 0.76243(14) 0.35298(6) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.82847(7) 0.55749(16) 0.64359(6) 0.0224(3) Uani 1 1 d . . . . .
F3 F 0.73513(9) 0.40714(16) 0.33249(9) 0.0742(5) Uani 1 1 d . . . . .
F4 F 0.76278(13) 0.28729(18) 0.41350(8) 0.0862(7) Uani 1 1 d . . . . .
F5 F 0.4267(3) 0.2530(7) 0.3178(2) 0.0611(14) Uani 0.650(17) 1 d . U P A 1
F8 F 0.3308(5) 0.2948(9) 0.3327(5) 0.067(2) Uani 0.650(17) 1 d . U P A 1
C15 C 0.61812(8) 0.77500(17) 0.36217(7) 0.0177(4) Uani 1 1 d . . . . .
F6 F 0.4155(2) 0.4345(5) 0.3521(3) 0.0545(12) Uani 0.650(17) 1 d . U P A 1
C3 C 0.75151(9) 0.67435(17) 0.50033(7) 0.0191(4) Uani 1 1 d . . . . .
C20 C 0.57639(9) 0.66497(18) 0.35585(7) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.59284(9) 0.52653(17) 0.34401(7) 0.0201(4) Uani 1 1 d . . . . .
H21 H 0.638950 0.524985 0.342326 0.024 Uiso 1 1 calc R . . . .
C16 C 0.60085(9) 0.89815(18) 0.37779(7) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.81711(9) 0.68566(17) 0.55432(8) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.82200(8) 0.66772(19) 0.61736(8) 0.0215(4) Uani 1 1 d . . . . .
C2 C 0.75482(9) 0.78442(18) 0.45916(8) 0.0206(4) Uani 1 1 d . . . . .
C6 C 0.75274(9) 0.53929(17) 0.47381(7) 0.0203(4) Uani 1 1 d . . . . .
H6A H 0.797436 0.523440 0.472468 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.718710 0.535838 0.434111 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.742860 0.472662 0.497957 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.51630(9) 0.68288(19) 0.36541(8) 0.0244(4) Uani 1 1 d . . . . .
H19 H 0.486649 0.611252 0.360572 0.029 Uiso 1 1 calc R . . . .
C1 C 0.74115(9) 0.76451(17) 0.39424(8) 0.0201(4) Uani 1 1 d . . . . .
C24 C 0.64037(10) 1.02359(18) 0.38259(8) 0.0228(4) Uani 1 1 d . . . . .
H24 H 0.683842 1.002662 0.377867 0.027 Uiso 1 1 calc R . . . .
C17 C 0.54094(9) 0.90719(19) 0.38816(8) 0.0253(4) Uani 1 1 d . . . . .
H17 H 0.528766 0.988154 0.400004 0.030 Uiso 1 1 calc R . . . .
C39 C 0.76594(10) 0.3542(2) 0.60226(8) 0.0255(4) Uani 1 1 d . . . . .
C34 C 0.82482(9) 0.42996(19) 0.61512(7) 0.0214(4) Uani 1 1 d . . . . .
C35 C 0.88019(9) 0.3879(2) 0.60117(8) 0.0245(4) Uani 1 1 d . . . . .
C18 C 0.49891(10) 0.8016(2) 0.38166(9) 0.0270(4) Uani 1 1 d . . . . .
H18 H 0.458050 0.810707 0.388380 0.032 Uiso 1 1 calc R . . . .
C7 C 0.68878(9) 0.69898(19) 0.51529(8) 0.0228(4) Uani 1 1 d . . . . .
H7A H 0.691132 0.645693 0.548983 0.034 Uiso 1 1 calc GR . . . .
H7B H 0.648291 0.675947 0.481678 0.034 Uiso 1 1 calc GR . . . .
H7C H 0.686860 0.791021 0.524752 0.034 Uiso 1 1 calc GR . . . .
C27 C 0.83339(10) 0.7855(2) 0.65722(9) 0.0301(5) Uani 1 1 d . . . . .
C23 C 0.54225(10) 0.4720(2) 0.28635(8) 0.0274(4) Uani 1 1 d . . . . .
H23A H 0.497710 0.464761 0.289072 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.557216 0.385965 0.279061 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.539602 0.530544 0.254170 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.68821(10) 0.76721(19) 0.29127(8) 0.0230(4) Uani 1 1 d . . . . .
C22 C 0.59213(10) 0.43716(18) 0.39405(8) 0.0247(4) Uani 1 1 d . . . . .
H22A H 0.613558 0.481848 0.431515 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.616939 0.357136 0.393855 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.545449 0.415693 0.388575 0.037 Uiso 1 1 calc GR . . . .
C36 C 0.87373(11) 0.2683(2) 0.57284(9) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.909774 0.238033 0.562293 0.038 Uiso 1 1 calc R . . . .
C26 C 0.60002(11) 1.11809(19) 0.33357(9) 0.0295(4) Uani 1 1 d . . . . .
H26A H 0.585086 1.072791 0.295913 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.628704 1.191739 0.332599 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.560644 1.149802 0.341047 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.65615(10) 1.08964(19) 0.44208(8) 0.0276(4) Uani 1 1 d . . . . .
H25A H 0.614349 1.122927 0.444743 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.687528 1.161772 0.446090 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.676657 1.026396 0.473382 0.041 Uiso 1 1 calc GR . . . .
C43 C 0.70315(10) 0.3919(2) 0.61444(8) 0.0289(4) Uani 1 1 d . . . . .
H43 H 0.709592 0.480610 0.632201 0.035 Uiso 1 1 calc R . . . .
C40 C 0.94711(9) 0.4585(2) 0.61494(8) 0.0291(4) Uani 1 1 d . . . . .
H40 H 0.944349 0.545106 0.632334 0.035 Uiso 1 1 calc R . . . .
C8 C 0.79915(10) 0.7672(2) 0.37264(9) 0.0275(4) Uani 1 1 d . . . . .
C38 C 0.76432(11) 0.2352(2) 0.57475(9) 0.0325(5) Uani 1 1 d . . . . .
H38 H 0.725610 0.181609 0.566104 0.039 Uiso 1 1 calc R . . . .
C44 C 0.63965(10) 0.3915(2) 0.55831(8) 0.0311(5) Uani 1 1 d . . . . .
H44A H 0.647098 0.447023 0.528892 0.047 Uiso 1 1 calc GR . . . .
H44B H 0.601318 0.424792 0.566996 0.047 Uiso 1 1 calc GR . . . .
H44C H 0.630058 0.302629 0.543286 0.047 Uiso 1 1 calc GR . . . .
C29 C 0.85088(10) 0.5757(2) 0.71140(8) 0.0326(5) Uani 1 1 d . . . . .
C28 C 0.83580(11) 0.7205(2) 0.71404(9) 0.0355(5) Uani 1 1 d . . . . .
H28A H 0.871331 0.761346 0.747900 0.043 Uiso 1 1 calc R . . . .
H28B H 0.792023 0.731771 0.718800 0.043 Uiso 1 1 calc R . . . .
C14 C 0.85363(10) 0.6668(2) 0.40332(10) 0.0362(5) Uani 1 1 d . . . . .
H14A H 0.872331 0.684790 0.445375 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.889618 0.671773 0.387619 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.833832 0.579567 0.396626 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.77655(11) 0.8857(2) 0.63457(10) 0.0358(5) Uani 1 1 d . . . . .
H33A H 0.773241 0.916219 0.595887 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.786251 0.959440 0.661614 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.733798 0.845568 0.631708 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.64174(11) 0.6694(2) 0.24907(9) 0.0336(5) Uani 1 1 d . . . . .
H12A H 0.653272 0.581513 0.264957 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.647150 0.675028 0.211289 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.594869 0.688611 0.243785 0.050 Uiso 1 1 calc GR . . . .
C37 C 0.81686(12) 0.1929(2) 0.55971(10) 0.0373(5) Uani 1 1 d . . . . .
H37 H 0.813885 0.111926 0.540352 0.045 Uiso 1 1 calc R . . . .
C41 C 0.96397(11) 0.4793(2) 0.55999(10) 0.0349(5) Uani 1 1 d . . . . .
H41A H 0.971760 0.395035 0.545060 0.052 Uiso 1 1 calc GR . . . .
H41B H 1.004653 0.532840 0.569861 0.052 Uiso 1 1 calc GR . . . .
H41C H 0.926252 0.523420 0.530020 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.76247(10) 0.7317(2) 0.30752(9) 0.0316(5) Uani 1 1 d . . . . .
H9A H 0.781977 0.780777 0.282936 0.038 Uiso 1 1 calc R . . . .
H9B H 0.767148 0.637650 0.301441 0.038 Uiso 1 1 calc R . . . .
N3 N 0.40084(13) -0.0052(3) 0.44167(12) 0.0628(6) Uani 1 1 d . . . . .
C11 C 0.66910(12) 0.9021(2) 0.26618(9) 0.0357(5) Uani 1 1 d . . . . .
H11A H 0.621663 0.918755 0.259694 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.675786 0.908564 0.228951 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.697489 0.966470 0.293635 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.81211(12) 0.4898(3) 0.73775(9) 0.0409(6) Uani 1 1 d . . . . .
H30A H 0.764046 0.511293 0.720540 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.828506 0.503686 0.780091 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.818640 0.398537 0.729705 0.061 Uiso 1 1 calc GR . . . .
C45 C 0.69045(12) 0.2944(3) 0.65684(10) 0.0438(6) Uani 1 1 d . . . . .
H45A H 0.678196 0.209740 0.637596 0.066 Uiso 1 1 calc GR . . . .
H45B H 0.653613 0.326087 0.668062 0.066 Uiso 1 1 calc GR . . . .
H45C H 0.731458 0.285379 0.691814 0.066 Uiso 1 1 calc GR . . . .
C13 C 0.83119(12) 0.9030(2) 0.38242(11) 0.0415(5) Uani 1 1 d . . . . .
H13A H 0.796309 0.968330 0.364241 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.865522 0.907267 0.364810 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.852180 0.920188 0.424447 0.062 Uiso 1 1 calc GR . . . .
C42 C 1.00462(11) 0.3797(3) 0.65943(10) 0.0421(6) Uani 1 1 d . . . . .
H42A H 0.993523 0.361492 0.693932 0.063 Uiso 1 1 calc GR . . . .
H42B H 1.046557 0.429857 0.671077 0.063 Uiso 1 1 calc GR . . . .
H42C H 1.010358 0.297676 0.641589 0.063 Uiso 1 1 calc GR . . . .
C32 C 0.90061(12) 0.8524(3) 0.66338(11) 0.0457(6) Uani 1 1 d . . . . .
H32A H 0.937089 0.788162 0.675499 0.069 Uiso 1 1 calc GR . . . .
H32B H 0.910463 0.921321 0.692817 0.069 Uiso 1 1 calc GR . . . .
H32C H 0.896863 0.890008 0.625736 0.069 Uiso 1 1 calc GR . . . .
C51A C 0.43032(14) 0.0892(3) 0.44872(12) 0.0481(6) Uani 1 1 d . . . . .
C31 C 0.92532(11) 0.5402(3) 0.73836(9) 0.0464(7) Uani 1 1 d . . . . .
H31A H 0.931178 0.448591 0.730526 0.070 Uiso 1 1 calc GR . . . .
H31B H 0.941711 0.554661 0.780670 0.070 Uiso 1 1 calc GR . . . .
H31C H 0.950951 0.594646 0.721229 0.070 Uiso 1 1 calc GR . . . .
F7 F 0.3517(4) 0.3898(12) 0.2585(3) 0.129(3) Uani 0.650(17) 1 d . U P A 1
B1 B 0.77423(15) 0.3043(3) 0.36307(12) 0.0371(6) Uani 1 1 d . . . . .
C50A C 0.46785(15) 0.2106(3) 0.45853(14) 0.0588(7) Uani 1 1 d . . . . .
H50A H 0.472195 0.238741 0.422041 0.088 Uiso 1 1 calc GR . . . .
H50B H 0.512786 0.197621 0.488499 0.088 Uiso 1 1 calc GR . . . .
H50C H 0.443818 0.277326 0.471667 0.088 Uiso 1 1 calc GR . . . .
B2 B 0.37796(15) 0.3435(3) 0.31305(15) 0.0505(7) Uani 1 1 d . U . . .
F6A F 0.3966(8) 0.4752(14) 0.3202(11) 0.097(6) Uani 0.350(17) 1 d . U P A 2
F5A F 0.4191(7) 0.2386(13) 0.3136(7) 0.114(5) Uani 0.350(17) 1 d . U P A 2
F8A F 0.3381(11) 0.324(2) 0.3476(9) 0.082(4) Uani 0.350(17) 1 d . U P A 2
F7A F 0.3288(6) 0.3436(12) 0.2569(5) 0.084(3) Uani 0.350(17) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C4 1.207(2) . ?
O1 C2 1.203(2) . ?
F2 B1 1.381(3) . ?
F1 B1 1.381(3) . ?
N1 C15 1.478(2) . ?
N1 C1 1.289(2) . ?
N1 C10 1.568(2) . ?
N2 C5 1.287(3) . ?
N2 C34 1.476(2) . ?
N2 C29 1.569(2) . ?
F3 B1 1.386(3) . ?
F4 B1 1.362(3) . ?
F5 B2 1.370(7) . ?
F8 B2 1.363(9) . ?
C15 C20 1.413(3) . ?
C15 C16 1.412(3) . ?
F6 B2 1.369(5) . ?
C3 C4 1.539(2) . ?
C3 C2 1.539(3) . ?
C3 C6 1.540(2) . ?
C3 C7 1.534(2) . ?
C20 C21 1.521(3) . ?
C20 C19 1.398(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.538(2) . ?
C21 C22 1.542(2) . ?
C16 C24 1.523(3) . ?
C16 C17 1.396(3) . ?
C4 C5 1.527(2) . ?
C5 C27 1.521(3) . ?
C2 C1 1.529(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.378(3) . ?
C1 C8 1.516(2) . ?
C24 H24 1.0000 . ?
C24 C26 1.542(3) . ?
C24 C25 1.535(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C39 C34 1.412(3) . ?
C39 C43 1.527(3) . ?
C39 C38 1.393(3) . ?
C34 C35 1.414(3) . ?
C35 C36 1.396(3) . ?
C35 C40 1.525(3) . ?
C18 H18 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C27 C28 1.534(3) . ?
C27 C33 1.532(3) . ?
C27 C32 1.547(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 C12 1.522(3) . ?
C10 C9 1.529(3) . ?
C10 C11 1.513(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.375(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.538(3) . ?
C43 C45 1.542(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.537(3) . ?
C40 C42 1.540(3) . ?
C8 C14 1.530(3) . ?
C8 C9 1.546(3) . ?
C8 C13 1.536(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.375(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C29 C28 1.531(3) . ?
C29 C30 1.511(3) . ?
C29 C31 1.523(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C37 H37 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N3 C51A 1.135(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C51A C50A 1.456(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
F7 B2 1.338(7) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
B2 F6A 1.405(11) . ?
B2 F5A 1.389(14) . ?
B2 F8A 1.421(18) . ?
B2 F7A 1.393(10) . ?

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
C15 N1 C10 123.59(13) . . ?
C1 N1 C15 124.43(15) . . ?
C1 N1 C10 111.32(14) . . ?
C5 N2 C34 124.64(14) . . ?
C5 N2 C29 111.24(16) . . ?
C34 N2 C29 123.61(15) . . ?
C20 C15 N1 119.78(15) . . ?
C16 C15 N1 118.08(15) . . ?
C16 C15 C20 122.13(16) . . ?
C4 C3 C6 106.39(14) . . ?
C2 C3 C4 105.37(14) . . ?
C2 C3 C6 111.91(14) . . ?
C7 C3 C4 112.14(14) . . ?
C7 C3 C2 106.98(14) . . ?
C7 C3 C6 113.79(15) . . ?
C15 C20 C21 126.23(16) . . ?
C19 C20 C15 117.09(17) . . ?
C19 C20 C21 116.51(16) . . ?
C20 C21 H21 108.8 . . ?
C20 C21 C23 112.68(15) . . ?
C20 C21 C22 109.57(15) . . ?
C23 C21 H21 108.8 . . ?
C23 C21 C22 108.02(15) . . ?
C22 C21 H21 108.8 . . ?
C15 C16 C24 126.11(16) . . ?
C17 C16 C15 117.26(17) . . ?
C17 C16 C24 116.59(16) . . ?
O2 C4 C3 121.85(16) . . ?
O2 C4 C5 113.52(15) . . ?
C5 C4 C3 124.61(15) . . ?
N2 C5 C4 124.78(16) . . ?
N2 C5 C27 114.61(16) . . ?
C27 C5 C4 119.58(17) . . ?
O1 C2 C3 121.83(16) . . ?
O1 C2 C1 114.59(16) . . ?
C1 C2 C3 123.52(15) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.82(18) . . ?
C18 C19 H19 119.1 . . ?
N1 C1 C2 125.58(16) . . ?
N1 C1 C8 113.88(16) . . ?
C8 C1 C2 119.86(15) . . ?
C16 C24 H24 108.6 . . ?
C16 C24 C26 109.91(15) . . ?
C16 C24 C25 111.73(15) . . ?
C26 C24 H24 108.6 . . ?
C25 C24 H24 108.6 . . ?
C25 C24 C26 109.28(16) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.73(18) . . ?
C18 C17 H17 119.1 . . ?
C34 C39 C43 126.05(19) . . ?
C38 C39 C34 117.07(18) . . ?
C38 C39 C43 116.86(18) . . ?
C39 C34 N2 118.98(16) . . ?
C39 C34 C35 122.03(18) . . ?
C35 C34 N2 118.99(16) . . ?
C34 C35 C40 126.70(18) . . ?
C36 C35 C34 116.98(18) . . ?
C36 C35 C40 116.31(17) . . ?
C19 C18 C17 119.91(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C27 C28 100.65(17) . . ?
C5 C27 C33 112.63(16) . . ?
C5 C27 C32 109.86(16) . . ?
C28 C27 C32 112.71(18) . . ?
C33 C27 C28 112.41(17) . . ?
C33 C27 C32 108.5(2) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C10 N1 112.13(15) . . ?
C12 C10 C9 111.85(17) . . ?
C9 C10 N1 100.47(14) . . ?
C11 C10 N1 108.58(15) . . ?
C11 C10 C12 108.58(17) . . ?
C11 C10 C9 115.06(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.1(2) . . ?
C37 C36 H36 119.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C39 C43 H43 109.2 . . ?
C39 C43 C44 111.70(16) . . ?
C39 C43 C45 110.69(18) . . ?
C44 C43 H43 109.2 . . ?
C44 C43 C45 106.87(17) . . ?
C45 C43 H43 109.2 . . ?
C35 C40 H40 108.8 . . ?
C35 C40 C41 111.99(16) . . ?
C35 C40 C42 110.04(18) . . ?
C41 C40 H40 108.8 . . ?
C41 C40 C42 108.40(17) . . ?
C42 C40 H40 108.8 . . ?
C1 C8 C14 112.62(16) . . ?
C1 C8 C9 101.09(15) . . ?
C1 C8 C13 109.59(17) . . ?
C14 C8 C9 110.76(18) . . ?
C14 C8 C13 108.89(18) . . ?
C13 C8 C9 113.80(18) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 C39 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C28 C29 N2 100.09(16) . . ?
C30 C29 N2 112.70(17) . . ?
C30 C29 C28 113.27(18) . . ?
C30 C29 C31 108.7(2) . . ?
C31 C29 N2 107.15(15) . . ?
C31 C29 C28 114.6(2) . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 C27 108.80(16) . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 H37 120.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C10 C9 C8 107.14(15) . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C51A C50A 179.1(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F2 B1 F3 109.5(2) . . ?
F1 B1 F2 109.17(19) . . ?
F1 B1 F3 106.7(2) . . ?
F4 B1 F2 110.3(2) . . ?
F4 B1 F1 112.5(2) . . ?
F4 B1 F3 108.6(2) . . ?
C51A C50A H50A 109.5 . . ?
C51A C50A H50B 109.5 . . ?
C51A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
F8 B2 F5 110.9(6) . . ?
F8 B2 F6 108.7(4) . . ?
F6 B2 F5 100.2(4) . . ?
F7 B2 F5 110.5(4) . . ?
F7 B2 F8 113.4(6) . . ?
F7 B2 F6 112.4(5) . . ?
F6A B2 F8A 105.3(8) . . ?
F5A B2 F6A 126.9(9) . . ?
F5A B2 F8A 113.7(12) . . ?
F5A B2 F7A 104.6(7) . . ?
F7A B2 F6A 101.4(9) . . ?
F7A B2 F8A 101.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
