# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1578912'
_audit_update_record             
;
2017-10-09 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C56 H82 Co N6, 2.03(C7 H8)'
_chemical_formula_sum            'C70.23 H98.26 Co F6 N6 Sb'
_chemical_formula_weight         1321.24
_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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   19.171(4)
_cell_length_b                   18.080(4)
_cell_length_c                   40.633(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14084(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    92780
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.742878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2004/1 (Bruker,2004) was used for absorption correction. R(int) was 0.0706 before and 0.0341 after correction. The Ratio of minimum to maximum transmission is 0.7429. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5549
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            92780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.002
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker kappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    ?
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7689
_reflns_number_total             12411
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         12411
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+20.2449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C58
 1.45 with sigma of 0.02
 C58-C59
 1.45 with sigma of 0.02
 C59-C60
 1.45 with sigma of 0.02
 C57-C59
 2.45 with sigma of 0.02
 C58-C60
 2.45 with sigma of 0.02
 C58-C58_$1
 2.45 with sigma of 0.02
 C59-C59_$1
 2.45 with sigma of 0.02
 C61-C59
 1.5 with sigma of 0.02
 C61-C58
 2.5 with sigma of 0.02
 C61-C60
 2.5 with sigma of 0.02
 C69-C70
 1.5 with sigma of 0.02
 C69-C71
 2.5 with sigma of 0.02
 C69-C75
 2.5 with sigma of 0.02
 C70-C71
 1.45 with sigma of 0.02
 C71-C72
 1.45 with sigma of 0.02
 C72-C73
 1.45 with sigma of 0.02
 C74-C75
 1.45 with sigma of 0.02
 C70-C75
 1.45 with sigma of 0.02
 C70-C72
 2.45 with sigma of 0.02
 C71-C73
 2.45 with sigma of 0.02
 C72-C74
 2.45 with sigma of 0.02
 C73-C75
 2.45 with sigma of 0.02
 C74-C70
 2.45 with sigma of 0.02
 C75-C71
 2.45 with sigma of 0.02
 C21-C23B
 1.5 with sigma of 0.02
 C21-C22B
 1.5 with sigma of 0.02
 C21-C24B
 1.5 with sigma of 0.02
 C23B-C24B
 2.5 with sigma of 0.02
 C23B-C22B
 2.5 with sigma of 0.02
 C22B-C24B
 2.5 with sigma of 0.02
 C52B-C51B
 2.5 with sigma of 0.02
 C51B-C50B
 2.5 with sigma of 0.02
 C50B-C52B
 2.5 with sigma of 0.02
 C52B-C49
 1.5 with sigma of 0.02
 C49-C50B
 1.5 with sigma of 0.02
 C51B-C49
 1.5 with sigma of 0.02
 C50A-C49
 1.5 with sigma of 0.02
 C49-C51A
 1.5 with sigma of 0.02
 C49-C52A
 1.5 with sigma of 0.02
 C51A-C50A
 2.5 with sigma of 0.02
 C50A-C52A
 2.5 with sigma of 0.02
 C51A-C52A
 2.5 with sigma of 0.02
 C62-C68
 2.5 with sigma of 0.02
 C62-C64
 2.5 with sigma of 0.02
 C62-C63
 1.5 with sigma of 0.02
 C63-C68
 1.45 with sigma of 0.02
 C68-C67
 1.45 with sigma of 0.02
 C67-C66
 1.45 with sigma of 0.02
 C66-C65
 1.45 with sigma of 0.02
 C65-C64
 1.45 with sigma of 0.02
 C64-C63
 1.45 with sigma of 0.02
 C63-C67
 2.45 with sigma of 0.02
 C68-C66
 2.45 with sigma of 0.02
 C67-C65
 2.45 with sigma of 0.02
 C66-C64
 2.45 with sigma of 0.02
 C65-C63
 2.45 with sigma of 0.02
 C64-C68
 2.45 with sigma of 0.02
3. Restrained planarity
 C65, C63, C64, C62, C68, C66, C67
 with sigma of 0.1
 C69, C70, C75, C71, C74, C72, C73
 with sigma of 0.1
4. Rigid bond restraints
 C65, C63, C64, C62, C68, C66, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59, C57, C58, C60, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C68, C63, C66, C64, C62, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C70, C69, C75, C71, C74, C72, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23B, C23A, C24B, C24A, C22B, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52B, C51A, C51B, C50A, C50B, C52A, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C59 \\sim C57 \\sim C58 \\sim C60 \\sim C61: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C63 \\sim C68 \\sim C67 \\sim C66 \\sim C64 \\sim C62 \\sim C65: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C70 \\sim C69 \\sim C75 \\sim C71 \\sim C74 \\sim C72 \\sim C73: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C23A \\sim C24B \\sim C24A \\sim C22B \\sim C22A \\sim C23B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C52A \\sim C52B \\sim C51A \\sim C49 \\sim C51B \\sim C50A \\sim C50B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C50B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C57) = Uanis(C60)
Uanis(C24A) = Uanis(C24B)
Uanis(C24B) = Uanis(C24A)
Uanis(C23A) = Uanis(C22B)
Uanis(C51A) = Uanis(C51B)
Uanis(C50A) = Uanis(C50B)
Uanis(C52B) = Uanis(C52A)
6. Others
 Sof(C68)=Sof(H68)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C65)=Sof(H65)=
 Sof(C63)=Sof(C64)=Sof(H64)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C75)=Sof(H75)=Sof(C70)=Sof(C71)=
 Sof(H71)=Sof(C72)=Sof(H72)=Sof(C74)=Sof(H74)=Sof(C73)=Sof(H73)=FVAR(2)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(3)
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=FVAR(3)
 Sof(C51B)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52B)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C50B)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(4)
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=FVAR(4)
 Fixed Sof: H59(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
7.a Free rotating group:
 N1(H1), N4(H4)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C31(H31), C10(H10), C8(H8), C33(H33), C5(H5), C38(H38), C36(H36),
 C68(H68), C66(H66), C67(H67), C65(H65), C64(H64), C57(H57), C58(H58), C59(H59),
  C60(H60), C75(H75), C71(H71), C72(H72), C74(H74), C73(H73)
7.c Idealised Me refined with riding coordinates:
 C50B(H50A,H50B,H50C), C69(H69A,H69B,H69C), C24B(H24D,H24E,H24F), C22B(H22D,
 H22E,H22F)
7.d Idealised Me refined as rotating group:
 C51B(H51A,H51B,H51C), C23A(H23A,H23B,H23C), C55(H55A,H55B,H55C), C48(H48A,
 H48B,H48C), C26(H26A,H26B,H26C), C43(H43A,H43B,H43C), C18(H18A,H18B,H18C),
 C46(H46A,H46B,H46C), C56(H56A,H56B,H56C), C20(H20A,H20B,H20C), C42(H42A,H42B,
 H42C), C52B(H52A,H52B,H52C), C47(H47A,H47B,H47C), C44(H44A,H44B,H44C),
 C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C14(H14A,H14B,
 H14C), C54(H54A,H54B,H54C), C22A(H22A,H22B,H22C), C19(H19A,H19B,H19C),
 C16(H16A,H16B,H16C), C24A(H24A,H24B,H24C), C62(H62A,H62B,H62C), C61(H61A,H61B,
 H61C), C23B(H23D,H23E,H23F), C51A(H51D,H51E,H51F), C50A(H50D,H50E,H50F),
 C52A(H52D,H52E,H52F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.6839(2) 0.4910(2) 0.63736(10) 0.1110(16) Uani 1 1 d . . . . .
F3 F 0.79251(19) 0.65648(19) 0.61665(10) 0.0892(12) Uani 1 1 d . . . . .
F2 F 0.68188(18) 0.59015(18) 0.59052(8) 0.0795(11) Uani 1 1 d . . . . .
F4 F 0.79413(18) 0.55916(19) 0.66470(8) 0.0798(11) Uani 1 1 d . . . . .
F5 F 0.7963(2) 0.5163(2) 0.60411(12) 0.1151(15) Uani 1 1 d . . . . .
F6 F 0.6767(2) 0.6367(4) 0.65254(16) 0.166(2) Uani 1 1 d . . . . .
Sb1 Sb 0.73670(2) 0.57568(2) 0.62804(2) 0.04563(13) Uani 1 1 d . . . . .
C51B C 0.4559(18) 0.6674(16) 0.6517(4) 0.103(4) Uani 0.313(17) 1 d D U . A 2
H51A H 0.4080 0.6604 0.6596 0.155 Uiso 0.313(17) 1 calc GR . . A 2
H51B H 0.4691 0.7195 0.6542 0.155 Uiso 0.313(17) 1 calc GR . . A 2
H51C H 0.4876 0.6364 0.6647 0.155 Uiso 0.313(17) 1 calc GR . . A 2
C23A C 0.5099(5) -0.0677(4) 0.60236(19) 0.089(3) Uani 0.901(7) 1 d . U . B 2
H23A H 0.4725 -0.0562 0.5867 0.133 Uiso 0.901(7) 1 calc GR . . B 2
H23B H 0.5136 -0.1215 0.6049 0.133 Uiso 0.901(7) 1 calc GR . . B 2
H23C H 0.5541 -0.0480 0.5941 0.133 Uiso 0.901(7) 1 calc GR . . B 2
C4 C 0.6432(2) 0.1924(2) 0.73641(10) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.6077(2) 0.2313(2) 0.68226(10) 0.0273(10) Uani 1 1 d . . . . .
C3 C 0.6070(2) 0.1783(2) 0.70805(10) 0.0304(10) Uani 1 1 d . . . . .
H3 H 0.5817 0.1335 0.7056 0.036 Uiso 1 1 calc R . . . .
C34 C 0.7239(2) 0.3656(2) 0.55543(10) 0.0337(11) Uani 1 1 d . . . . .
C29 C 0.6633(2) 0.3544(2) 0.57654(10) 0.0284(10) Uani 1 1 d . . . . .
C35 C 0.5040(2) 0.4384(2) 0.60797(10) 0.0326(11) Uani 1 1 d . . . . .
C7 C 0.5287(2) 0.1748(2) 0.64097(10) 0.0273(10) Uani 1 1 d . . . . .
C30 C 0.6074(2) 0.4075(2) 0.57614(10) 0.0311(10) Uani 1 1 d . . . . .
C41 C 0.6540(3) 0.5193(3) 0.49884(11) 0.0494(13) Uani 1 1 d . . . . .
C1 C 0.6426(2) 0.3011(2) 0.68661(10) 0.0290(10) Uani 1 1 d . . . . .
C13 C 0.6431(3) 0.1395(3) 0.76555(11) 0.0419(12) Uani 1 1 d . . . . .
C31 C 0.6038(2) 0.4608(2) 0.55042(10) 0.0347(11) Uani 1 1 d . . . . .
H31 H 0.5647 0.4929 0.5488 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4290(2) 0.1572(3) 0.60411(10) 0.0343(11) Uani 1 1 d . . . . .
C10 C 0.4368(2) 0.0823(3) 0.61127(11) 0.0395(12) Uani 1 1 d . . . . .
H10 H 0.4042 0.0492 0.6016 0.047 Uiso 1 1 calc R . . . .
C6 C 0.6847(2) 0.3135(2) 0.71575(10) 0.0321(10) Uani 1 1 d . . . . .
C32 C 0.6561(2) 0.4657(2) 0.52836(10) 0.0351(11) Uani 1 1 d . . . . .
C8 C 0.5356(2) 0.0998(2) 0.64611(10) 0.0308(10) Uani 1 1 d . . . . .
H8 H 0.5722 0.0811 0.6595 0.037 Uiso 1 1 calc R . . . .
C33 C 0.7165(3) 0.4197(2) 0.53244(11) 0.0388(12) Uani 1 1 d . . . . .
H33 H 0.7545 0.4277 0.5179 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6818(2) 0.2596(2) 0.73900(10) 0.0331(11) Uani 1 1 d . . . . .
H5 H 0.7077 0.2673 0.7586 0.040 Uiso 1 1 calc R . . . .
C39 C 0.3835(2) 0.4498(3) 0.62718(11) 0.0387(11) Uani 1 1 d . . . . .
C55 C 0.2683(3) 0.4785(3) 0.65627(15) 0.0705(18) Uani 1 1 d . . . . .
H55A H 0.2951 0.5001 0.6744 0.106 Uiso 1 1 calc GR . . . .
H55B H 0.2255 0.4562 0.6649 0.106 Uiso 1 1 calc GR . . . .
H55C H 0.2564 0.5172 0.6404 0.106 Uiso 1 1 calc GR . . . .
C45 C 0.7899(3) 0.3192(3) 0.55961(12) 0.0427(12) Uani 1 1 d . . . . .
C40 C 0.4404(2) 0.4032(2) 0.61792(10) 0.0331(11) Uani 1 1 d . . . . .
C48 C 0.7779(3) 0.2408(3) 0.54605(13) 0.0578(15) Uani 1 1 d . . . . .
H48A H 0.7414 0.2162 0.5589 0.087 Uiso 1 1 calc GR . . . .
H48B H 0.8213 0.2124 0.5476 0.087 Uiso 1 1 calc GR . . . .
H48C H 0.7634 0.2439 0.5230 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.3940(3) 0.2409(3) 0.55547(12) 0.0580(15) Uani 1 1 d . . . . .
H26A H 0.4009 0.2866 0.5680 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.3575 0.2486 0.5389 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.4377 0.2273 0.5445 0.087 Uiso 1 1 calc GR . . . .
C43 C 0.6439(4) 0.4737(3) 0.46741(13) 0.0778(19) Uani 1 1 d . . . . .
H43A H 0.6835 0.4401 0.4646 0.117 Uiso 1 1 calc GR . . . .
H43B H 0.6409 0.5070 0.4484 0.117 Uiso 1 1 calc GR . . . .
H43C H 0.6008 0.4449 0.4691 0.117 Uiso 1 1 calc GR . . . .
C18 C 0.7816(3) 0.3863(3) 0.68998(12) 0.0545(14) Uani 1 1 d . . . . .
H18A H 0.8102 0.3414 0.6894 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.8119 0.4296 0.6925 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.7552 0.3906 0.6694 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.7304(3) 0.3821(3) 0.71932(11) 0.0429(12) Uani 1 1 d . . . . .
C9 C 0.4883(2) 0.0518(3) 0.63133(11) 0.0350(11) Uani 1 1 d . . . . .
C25 C 0.3721(3) 0.1787(3) 0.57882(12) 0.0476(13) Uani 1 1 d . . . . .
C12 C 0.4758(2) 0.2048(2) 0.62033(10) 0.0302(10) Uani 1 1 d . . . . .
C46 C 0.8513(3) 0.3539(3) 0.54019(14) 0.0678(17) Uani 1 1 d . . . . .
H46A H 0.8407 0.3531 0.5166 0.102 Uiso 1 1 calc GR . . . .
H46B H 0.8939 0.3254 0.5443 0.102 Uiso 1 1 calc GR . . . .
H46C H 0.8583 0.4051 0.5474 0.102 Uiso 1 1 calc GR . . . .
C49 C 0.4606(3) 0.6450(3) 0.61489(16) 0.0673(16) Uani 1 1 d D U . . .
C38 C 0.3927(3) 0.5249(3) 0.62530(11) 0.0448(13) Uani 1 1 d . . . . .
H38 H 0.3544 0.5554 0.6313 0.054 Uiso 1 1 calc R . . . .
C56 C 0.3213(3) 0.3564(3) 0.66478(12) 0.0566(15) Uani 1 1 d . . . . .
H56A H 0.3480 0.3157 0.6551 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.2753 0.3384 0.6715 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.3462 0.3758 0.6840 0.085 Uiso 1 1 calc GR . . . .
C20 C 0.7759(3) 0.3771(3) 0.75062(13) 0.0707(19) Uani 1 1 d . . . . .
H20A H 0.7458 0.3775 0.7701 0.106 Uiso 1 1 calc GR . . . .
H20B H 0.8077 0.4195 0.7514 0.106 Uiso 1 1 calc GR . . . .
H20C H 0.8030 0.3312 0.7502 0.106 Uiso 1 1 calc GR . . . .
C53 C 0.3124(3) 0.4185(3) 0.63914(12) 0.0477(13) Uani 1 1 d . . . . .
C37 C 0.4537(3) 0.5598(3) 0.61522(13) 0.0451(13) Uani 1 1 d . . . . .
C36 C 0.5096(2) 0.5153(2) 0.60683(11) 0.0383(11) Uani 1 1 d . . . . .
H36 H 0.5524 0.5373 0.6002 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5943(3) 0.5744(3) 0.50212(14) 0.0668(17) Uani 1 1 d . . . . .
H42A H 0.5497 0.5481 0.5007 0.100 Uiso 1 1 calc GR . . . .
H42B H 0.5973 0.6110 0.4844 0.100 Uiso 1 1 calc GR . . . .
H42C H 0.5976 0.5996 0.5234 0.100 Uiso 1 1 calc GR . . . .
C21 C 0.4932(2) -0.0323(3) 0.63594(13) 0.0446(13) Uani 1 1 d D . . . .
C52B C 0.5244(11) 0.6744(19) 0.5996(8) 0.083(3) Uani 0.313(17) 1 d D U . A 2
H52A H 0.5163 0.7254 0.5925 0.124 Uiso 0.313(17) 1 calc GR . . A 2
H52B H 0.5368 0.6440 0.5806 0.124 Uiso 0.313(17) 1 calc GR . . A 2
H52C H 0.5625 0.6733 0.6157 0.124 Uiso 0.313(17) 1 calc GR . . A 2
C47 C 0.8129(3) 0.3170(3) 0.59570(12) 0.0499(13) Uani 1 1 d . . . . .
H47A H 0.8166 0.3676 0.6042 0.075 Uiso 1 1 calc GR . . . .
H47B H 0.8583 0.2924 0.5974 0.075 Uiso 1 1 calc GR . . . .
H47C H 0.7784 0.2895 0.6087 0.075 Uiso 1 1 calc GR . . . .
C44 C 0.7225(3) 0.5630(3) 0.49688(15) 0.0684(17) Uani 1 1 d . . . . .
H44A H 0.7320 0.5862 0.5182 0.103 Uiso 1 1 calc GR . . . .
H44B H 0.7185 0.6014 0.4799 0.103 Uiso 1 1 calc GR . . . .
H44C H 0.7608 0.5294 0.4912 0.103 Uiso 1 1 calc GR . . . .
C50B C 0.3937(12) 0.674(2) 0.5980(8) 0.086(4) Uani 0.313(17) 1 d D U . A 2
H50A H 0.3527 0.6505 0.6079 0.129 Uiso 0.313(17) 1 calc R . . A 2
H50B H 0.3954 0.6623 0.5744 0.129 Uiso 0.313(17) 1 calc R . . A 2
H50C H 0.3906 0.7278 0.6009 0.129 Uiso 0.313(17) 1 calc R . . A 2
C27 C 0.3068(3) 0.1992(4) 0.59825(16) 0.0731(18) Uani 1 1 d . . . . .
H27A H 0.2921 0.1568 0.6116 0.110 Uiso 1 1 calc GR . . . .
H27B H 0.2694 0.2126 0.5830 0.110 Uiso 1 1 calc GR . . . .
H27C H 0.3171 0.2413 0.6127 0.110 Uiso 1 1 calc GR . . . .
C15 C 0.6096(4) 0.0651(3) 0.75666(14) 0.0717(19) Uani 1 1 d . . . . .
H15A H 0.5600 0.0725 0.7518 0.108 Uiso 1 1 calc GR . . . .
H15B H 0.6145 0.0308 0.7752 0.108 Uiso 1 1 calc GR . . . .
H15C H 0.6329 0.0444 0.7373 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.3536(4) 0.1128(3) 0.55634(15) 0.090(2) Uani 1 1 d . . . . .
H28A H 0.3960 0.0944 0.5456 0.135 Uiso 1 1 calc GR . . . .
H28B H 0.3202 0.1288 0.5395 0.135 Uiso 1 1 calc GR . . . .
H28C H 0.3328 0.0732 0.5696 0.135 Uiso 1 1 calc GR . . . .
C14 C 0.6026(3) 0.1738(3) 0.79376(13) 0.0663(17) Uani 1 1 d . . . . .
H14A H 0.6239 0.2212 0.7998 0.100 Uiso 1 1 calc GR . . . .
H14B H 0.6036 0.1405 0.8128 0.100 Uiso 1 1 calc GR . . . .
H14C H 0.5542 0.1820 0.7869 0.100 Uiso 1 1 calc GR . . . .
C54 C 0.2716(3) 0.3916(3) 0.60878(13) 0.0551(14) Uani 1 1 d . . . . .
H54A H 0.2604 0.4339 0.5947 0.083 Uiso 1 1 calc GR . . . .
H54B H 0.2283 0.3676 0.6159 0.083 Uiso 1 1 calc GR . . . .
H54C H 0.3001 0.3561 0.5964 0.083 Uiso 1 1 calc GR . . . .
C22A C 0.5521(4) -0.0547(3) 0.6587(2) 0.078(2) Uani 0.901(7) 1 d . U . B 2
H22A H 0.5540 -0.1087 0.6603 0.117 Uiso 0.901(7) 1 calc GR . . B 2
H22B H 0.5441 -0.0335 0.6806 0.117 Uiso 0.901(7) 1 calc GR . . B 2
H22C H 0.5964 -0.0362 0.6499 0.117 Uiso 0.901(7) 1 calc GR . . B 2
C19 C 0.6857(3) 0.4521(3) 0.72182(14) 0.0607(15) Uani 1 1 d . . . . .
H19A H 0.6562 0.4563 0.7022 0.091 Uiso 1 1 calc GR . . . .
H19B H 0.7160 0.4956 0.7234 0.091 Uiso 1 1 calc GR . . . .
H19C H 0.6561 0.4492 0.7415 0.091 Uiso 1 1 calc GR . . . .
C16 C 0.7183(3) 0.1232(4) 0.77642(16) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.7440 0.1009 0.7581 0.120 Uiso 1 1 calc GR . . . .
H16B H 0.7177 0.0889 0.7951 0.120 Uiso 1 1 calc GR . . . .
H16C H 0.7410 0.1694 0.7830 0.120 Uiso 1 1 calc GR . . . .
C24A C 0.4248(3) -0.0625(4) 0.6487(2) 0.081(3) Uani 0.901(7) 1 d . U . B 2
H24A H 0.3868 -0.0471 0.6340 0.121 Uiso 0.901(7) 1 calc GR . . B 2
H24B H 0.4162 -0.0435 0.6709 0.121 Uiso 0.901(7) 1 calc GR . . B 2
H24C H 0.4270 -0.1167 0.6493 0.121 Uiso 0.901(7) 1 calc GR . . B 2
N2 N 0.57452(17) 0.22858(19) 0.65326(8) 0.0289(8) Uani 1 1 d . . . . .
N1 N 0.62741(18) 0.34836(19) 0.66249(8) 0.0305(8) Uani 1 1 d . . . . .
H1 H 0.6489 0.3902 0.6620 0.037 Uiso 1 1 d G . . . .
N5 N 0.56143(18) 0.39525(19) 0.60044(8) 0.0306(8) Uani 1 1 d . . . . .
N4 N 0.64993(19) 0.29747(19) 0.59622(9) 0.0318(9) Uani 1 1 d . . . . .
H4 H 0.6834 0.2670 0.6004 0.038 Uiso 1 1 d G . . . .
N6 N 0.42994(19) 0.3266(2) 0.61764(9) 0.0338(9) Uani 1 1 d . . . . .
N3 N 0.48417(18) 0.28547(19) 0.61922(8) 0.0296(8) Uani 1 1 d . . . . .
Co1 Co 0.57740(3) 0.31200(3) 0.62691(2) 0.02816(16) Uani 1 1 d . . . . .
C68 C 0.5682(8) 0.1513(6) 0.4800(2) 0.210(6) Uani 0.984(5) 1 d D U . . .
H68 H 0.5656 0.1706 0.4583 0.252 Uiso 0.984(5) 1 calc R . . . .
C66 C 0.5711(7) 0.0457(6) 0.5175(3) 0.197(5) Uani 0.984(5) 1 d D U . . .
H66 H 0.5657 -0.0062 0.5202 0.237 Uiso 0.984(5) 1 calc R . . . .
C67 C 0.5658(9) 0.0777(6) 0.4864(3) 0.232(7) Uani 0.984(5) 1 d D U . . .
H67 H 0.5601 0.0454 0.4681 0.278 Uiso 0.984(5) 1 calc R . . . .
C65 C 0.5845(4) 0.0914(5) 0.5444(2) 0.122(3) Uani 0.984(5) 1 d D U . . .
H65 H 0.5932 0.0724 0.5659 0.146 Uiso 0.984(5) 1 calc R . . . .
C63 C 0.5749(5) 0.1988(5) 0.5088(2) 0.122(3) Uani 0.984(5) 1 d D U . . .
C64 C 0.5843(4) 0.1673(5) 0.5376(2) 0.122(3) Uani 0.984(5) 1 d D U . . .
H64 H 0.5917 0.1995 0.5558 0.146 Uiso 0.984(5) 1 calc R . . . .
C62 C 0.5765(7) 0.2762(5) 0.5019(3) 0.213(7) Uani 0.984(5) 1 d D U . . .
H62A H 0.6114 0.2861 0.4848 0.319 Uiso 0.984(5) 1 calc GR . . . .
H62B H 0.5888 0.3034 0.5219 0.319 Uiso 0.984(5) 1 calc GR . . . .
H62C H 0.5305 0.2922 0.4941 0.319 Uiso 0.984(5) 1 calc GR . . . .
C57 C 0.5000 0.3415(7) 0.7500 0.145(4) Uani 1 2 d DS TU P . .
H57 H 0.5000 0.2889 0.7500 0.175 Uiso 1 2 calc RS T P . .
C58 C 0.4933(4) 0.3802(5) 0.72053(18) 0.132(3) Uani 1 1 d D U . . .
H58 H 0.4892 0.3536 0.7005 0.159 Uiso 1 1 calc R . . . .
C59 C 0.4924(5) 0.4562(5) 0.71990(19) 0.157(4) Uani 1 1 d D U . . .
H59 H 0.4870 0.4830 0.6999 0.188 Uiso 0.5 1 calc R . . C 2
C60 C 0.5000 0.4918(7) 0.7500 0.145(4) Uani 1 2 d DS TU P D .
H60 H 0.5000 0.5444 0.7500 0.175 Uiso 1 2 calc RS T P . .
C61 C 0.4990(12) 0.5086(10) 0.6940(4) 0.210(10) Uani 0.5 1 d D U . D 1
H61A H 0.5484 0.5151 0.6885 0.315 Uiso 0.5 1 calc GR . . D 1
H61B H 0.4792 0.5560 0.7010 0.315 Uiso 0.5 1 calc GR . . D 1
H61C H 0.4739 0.4906 0.6746 0.315 Uiso 0.5 1 calc GR . . D 1
C69 C 1.0165(15) 0.3512(13) 0.7431(9) 0.31(2) Uani 0.548(6) 1 d D U . E -1
H69A H 0.9966 0.3911 0.7298 0.459 Uiso 0.548(6) 1 calc R . . E -1
H69B H 1.0614 0.3360 0.7338 0.459 Uiso 0.548(6) 1 calc R . . E -1
H69C H 1.0236 0.3689 0.7657 0.459 Uiso 0.548(6) 1 calc R . . E -1
C75 C 0.9437(15) 0.2583(16) 0.7138(6) 0.342(14) Uani 0.548(6) 1 d D U . E -1
H75 H 0.9592 0.2770 0.6932 0.411 Uiso 0.548(6) 1 calc R . . E -1
C70 C 0.9683(10) 0.2877(11) 0.7434(7) 0.336(15) Uani 0.548(6) 1 d D U . E -1
C71 C 0.9464(15) 0.2602(16) 0.7741(6) 0.329(15) Uani 0.548(6) 1 d D U . E -1
H71 H 0.9608 0.2837 0.7939 0.395 Uiso 0.548(6) 1 calc R . . E -1
C72 C 0.9026(17) 0.1971(18) 0.7752(7) 0.344(15) Uani 0.548(6) 1 d D U . E -1
H72 H 0.8878 0.1771 0.7957 0.413 Uiso 0.548(6) 1 calc R . . E -1
C74 C 0.8922(16) 0.1965(18) 0.7156(7) 0.346(14) Uani 0.548(6) 1 d D U . E -1
H74 H 0.8678 0.1803 0.6966 0.415 Uiso 0.548(6) 1 calc R . . E -1
C73 C 0.8815(18) 0.1646(16) 0.7450(9) 0.354(16) Uani 0.548(6) 1 d D U . E -1
H73 H 0.8587 0.1179 0.7456 0.424 Uiso 0.548(6) 1 calc R . . E -1
C23B C 0.5610(14) -0.064(3) 0.6244(11) 0.055(14) Uani 0.099(7) 1 d D U . B 1
H23D H 0.5572 -0.0774 0.6011 0.083 Uiso 0.099(7) 1 calc GR . . B 1
H23E H 0.5720 -0.1084 0.6373 0.083 Uiso 0.099(7) 1 calc GR . . B 1
H23F H 0.5981 -0.0275 0.6273 0.083 Uiso 0.099(7) 1 calc GR . . B 1
C24B C 0.4324(18) -0.071(3) 0.6176(12) 0.081(3) Uani 0.099(7) 1 d D U . B 1
H24D H 0.4307 -0.0528 0.5948 0.121 Uiso 0.099(7) 1 calc R . . B 1
H24E H 0.3883 -0.0591 0.6286 0.121 Uiso 0.099(7) 1 calc R . . B 1
H24F H 0.4398 -0.1243 0.6177 0.121 Uiso 0.099(7) 1 calc R . . B 1
C22B C 0.482(3) -0.044(3) 0.6726(5) 0.089(3) Uani 0.099(7) 1 d D U . B 1
H22D H 0.4371 -0.0222 0.6791 0.133 Uiso 0.099(7) 1 calc R . . B 1
H22E H 0.5197 -0.0192 0.6848 0.133 Uiso 0.099(7) 1 calc R . . B 1
H22F H 0.4823 -0.0966 0.6776 0.133 Uiso 0.099(7) 1 calc R . . B 1
C51A C 0.5010(9) 0.6694(7) 0.6455(3) 0.103(4) Uani 0.687(17) 1 d D U . A 1
H51D H 0.5065 0.7233 0.6452 0.155 Uiso 0.687(17) 1 calc GR . . A 1
H51E H 0.5471 0.6460 0.6455 0.155 Uiso 0.687(17) 1 calc GR . . A 1
H51F H 0.4754 0.6546 0.6653 0.155 Uiso 0.687(17) 1 calc GR . . A 1
C50A C 0.3915(5) 0.6838(8) 0.6125(4) 0.086(4) Uani 0.687(17) 1 d D U . A 1
H50D H 0.3640 0.6737 0.6323 0.129 Uiso 0.687(17) 1 calc GR . . A 1
H50E H 0.3663 0.6659 0.5931 0.129 Uiso 0.687(17) 1 calc GR . . A 1
H50F H 0.3992 0.7372 0.6104 0.129 Uiso 0.687(17) 1 calc GR . . A 1
C52A C 0.5070(6) 0.6686(8) 0.5844(3) 0.083(3) Uani 0.687(17) 1 d D U . A 1
H52D H 0.5108 0.7227 0.5836 0.124 Uiso 0.687(17) 1 calc GR . . A 1
H52E H 0.4854 0.6508 0.5640 0.124 Uiso 0.687(17) 1 calc GR . . A 1
H52F H 0.5537 0.6471 0.5866 0.124 Uiso 0.687(17) 1 calc GR . . 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
F1 Sb1 1.873(3) . ?
F3 Sb1 1.869(3) . ?
F2 Sb1 1.870(3) . ?
F4 Sb1 1.876(3) . ?
F5 Sb1 1.846(4) . ?
F6 Sb1 1.880(5) . ?
C51B H51A 0.9800 . ?
C51B H51B 0.9800 . ?
C51B H51C 0.9800 . ?
C51B C49 1.554(15) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23A C21 1.541(8) . ?
C4 C3 1.369(6) . ?
C4 C13 1.523(6) . ?
C4 C5 1.427(6) . ?
C2 C3 1.420(6) . ?
C2 C1 1.439(6) . ?
C2 N2 1.340(5) . ?
C3 H3 0.9500 . ?
C34 C29 1.457(6) . ?
C34 C33 1.360(6) . ?
C34 C45 1.527(6) . ?
C29 C30 1.440(6) . ?
C29 N4 1.329(5) . ?
C35 C40 1.435(6) . ?
C35 C36 1.394(6) . ?
C35 N5 1.383(5) . ?
C7 C8 1.379(6) . ?
C7 C12 1.422(6) . ?
C7 N2 1.403(5) . ?
C30 C31 1.423(6) . ?
C30 N5 1.342(5) . ?
C41 C32 1.542(6) . ?
C41 C43 1.532(7) . ?
C41 C42 1.523(7) . ?
C41 C44 1.536(7) . ?
C1 C6 1.450(6) . ?
C1 N1 1.333(5) . ?
C13 C15 1.533(7) . ?
C13 C14 1.518(7) . ?
C13 C16 1.535(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.348(6) . ?
C11 C10 1.393(6) . ?
C11 C25 1.548(6) . ?
C11 C12 1.407(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(6) . ?
C6 C5 1.358(6) . ?
C6 C17 1.526(6) . ?
C32 C33 1.435(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C33 H33 0.9500 . ?
C5 H5 0.9500 . ?
C39 C40 1.429(6) . ?
C39 C38 1.372(7) . ?
C39 C53 1.552(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C53 1.541(7) . ?
C45 C48 1.536(7) . ?
C45 C46 1.551(7) . ?
C45 C47 1.532(7) . ?
C40 N6 1.398(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.530(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.546(7) . ?
C17 C20 1.545(7) . ?
C17 C19 1.533(7) . ?
C9 C21 1.535(6) . ?
C25 C27 1.525(8) . ?
C25 C28 1.544(7) . ?
C12 N3 1.469(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 C37 1.545(7) . ?
C49 C52B 1.471(15) . ?
C49 C50B 1.547(15) . ?
C49 C51A 1.530(10) . ?
C49 C50A 1.502(10) . ?
C49 C52A 1.586(11) . ?
C38 H38 0.9500 . ?
C38 C37 1.392(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C53 1.541(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C53 C54 1.540(7) . ?
C37 C36 1.383(6) . ?
C36 H36 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C21 C22A 1.516(8) . ?
C21 C24A 1.511(8) . ?
C21 C23B 1.497(18) . ?
C21 C24B 1.547(18) . ?
C21 C22B 1.519(18) . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50B H50A 0.9800 . ?
C50B H50B 0.9800 . ?
C50B H50C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N2 Co1 1.850(3) . ?
N1 H1 0.8619 . ?
N1 Co1 1.855(4) . ?
N5 Co1 1.875(3) . ?
N4 H4 0.8625 . ?
N4 Co1 1.886(4) . ?
N6 N3 1.280(5) . ?
N3 Co1 1.877(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.357(11) . ?
C68 C63 1.454(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(11) . ?
C66 C65 1.398(11) . ?
C67 H67 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.399(10) . ?
C63 C64 1.316(9) . ?
C63 C62 1.427(9) . ?
C64 H64 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.393(8) 4_656 ?
C57 C58 1.393(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.375(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(9) . ?
C59 C61 1.421(12) . ?
C60 C59 1.390(9) 4_656 ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.475(15) . ?
C75 H75 0.9500 . ?
C75 C70 1.396(16) . ?
C75 C74 1.492(17) . ?
C70 C71 1.406(16) . ?
C71 H71 0.9500 . ?
C71 C72 1.416(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.422(18) . ?
C74 H74 0.9500 . ?
C74 C73 1.34(3) . ?
C73 H73 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 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
F1 Sb1 F4 91.51(14) . . ?
F1 Sb1 F6 92.4(3) . . ?
F3 Sb1 F1 176.2(2) . . ?
F3 Sb1 F2 90.60(14) . . ?
F3 Sb1 F4 89.15(14) . . ?
F3 Sb1 F6 91.3(2) . . ?
F2 Sb1 F1 88.60(14) . . ?
F2 Sb1 F4 177.81(18) . . ?
F2 Sb1 F6 90.3(2) . . ?
F4 Sb1 F6 91.9(2) . . ?
F5 Sb1 F1 88.0(2) . . ?
F5 Sb1 F3 88.3(2) . . ?
F5 Sb1 F2 90.00(19) . . ?
F5 Sb1 F4 87.83(19) . . ?
F5 Sb1 F6 179.5(2) . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C49 C51B H51A 109.5 . . ?
C49 C51B H51B 109.5 . . ?
C49 C51B H51C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
C3 C4 C13 122.5(4) . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 C13 118.5(4) . . ?
C3 C2 C1 120.3(4) . . ?
N2 C2 C3 128.4(4) . . ?
N2 C2 C1 111.1(4) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C29 C34 C45 121.2(4) . . ?
C33 C34 C29 114.9(4) . . ?
C33 C34 C45 123.9(4) . . ?
C30 C29 C34 119.7(4) . . ?
N4 C29 C34 128.0(4) . . ?
N4 C29 C30 112.3(4) . . ?
C36 C35 C40 121.2(4) . . ?
N5 C35 C40 119.2(4) . . ?
N5 C35 C36 119.6(4) . . ?
C8 C7 C12 122.2(4) . . ?
C8 C7 N2 124.6(4) . . ?
N2 C7 C12 113.1(4) . . ?
C31 C30 C29 119.7(4) . . ?
N5 C30 C29 111.7(4) . . ?
N5 C30 C31 128.4(4) . . ?
C43 C41 C32 108.3(4) . . ?
C43 C41 C44 110.0(5) . . ?
C42 C41 C32 111.3(4) . . ?
C42 C41 C43 109.2(5) . . ?
C42 C41 C44 108.1(4) . . ?
C44 C41 C32 109.9(4) . . ?
C2 C1 C6 119.6(4) . . ?
N1 C1 C2 111.8(4) . . ?
N1 C1 C6 128.5(4) . . ?
C4 C13 C15 111.6(4) . . ?
C4 C13 C16 110.1(4) . . ?
C15 C13 C16 107.0(5) . . ?
C14 C13 C4 109.3(4) . . ?
C14 C13 C15 108.8(5) . . ?
C14 C13 C16 110.0(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C10 C11 C25 117.3(4) . . ?
C10 C11 C12 115.3(4) . . ?
C12 C11 C25 127.4(4) . . ?
C11 C10 H10 117.2 . . ?
C9 C10 C11 125.7(4) . . ?
C9 C10 H10 117.2 . . ?
C1 C6 C17 121.6(4) . . ?
C5 C6 C1 115.8(4) . . ?
C5 C6 C17 122.7(4) . . ?
C31 C32 C41 122.6(4) . . ?
C31 C32 C33 119.0(4) . . ?
C33 C32 C41 118.4(4) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C34 C33 C32 125.5(4) . . ?
C34 C33 H33 117.3 . . ?
C32 C33 H33 117.3 . . ?
C4 C5 H5 117.3 . . ?
C6 C5 C4 125.5(4) . . ?
C6 C5 H5 117.3 . . ?
C40 C39 C53 122.5(4) . . ?
C38 C39 C40 118.1(5) . . ?
C38 C39 C53 119.4(4) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
C34 C45 C48 110.0(4) . . ?
C34 C45 C46 110.5(4) . . ?
C34 C45 C47 111.1(4) . . ?
C48 C45 C46 107.7(4) . . ?
C47 C45 C48 111.3(4) . . ?
C47 C45 C46 106.2(4) . . ?
C39 C40 C35 117.5(4) . . ?
N6 C40 C35 124.0(4) . . ?
N6 C40 C39 118.5(4) . . ?
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 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C6 C17 C18 109.4(4) . . ?
C6 C17 C20 110.8(4) . . ?
C6 C17 C19 110.8(4) . . ?
C20 C17 C18 106.2(4) . . ?
C19 C17 C18 111.5(4) . . ?
C19 C17 C20 108.0(4) . . ?
C10 C9 C21 120.4(4) . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 C21 121.7(4) . . ?
C26 C25 C11 113.7(4) . . ?
C26 C25 C28 105.3(4) . . ?
C27 C25 C11 107.2(4) . . ?
C27 C25 C26 111.6(4) . . ?
C27 C25 C28 107.8(5) . . ?
C28 C25 C11 111.1(4) . . ?
C7 C12 N3 108.6(4) . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 N3 131.5(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C49 C51B 104.3(12) . . ?
C37 C49 C50B 105.8(15) . . ?
C37 C49 C52A 108.9(6) . . ?
C52B C49 C51B 111.1(12) . . ?
C52B C49 C37 115.8(15) . . ?
C52B C49 C50B 112.3(14) . . ?
C50B C49 C51B 107.0(11) . . ?
C51A C49 C37 108.9(6) . . ?
C51A C49 C52A 105.8(7) . . ?
C50A C49 C37 113.1(7) . . ?
C50A C49 C51A 111.4(7) . . ?
C50A C49 C52A 108.5(8) . . ?
C39 C38 H38 117.5 . . ?
C39 C38 C37 125.0(5) . . ?
C37 C38 H38 117.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C55 C53 C39 111.5(4) . . ?
C55 C53 C56 105.5(4) . . ?
C56 C53 C39 112.3(4) . . ?
C54 C53 C39 108.1(4) . . ?
C54 C53 C55 107.8(4) . . ?
C54 C53 C56 111.6(5) . . ?
C38 C37 C49 121.7(5) . . ?
C36 C37 C49 120.8(5) . . ?
C36 C37 C38 117.4(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C9 C21 C23A 108.4(4) . . ?
C9 C21 C24B 110(2) . . ?
C22A C21 C23A 106.0(5) . . ?
C22A C21 C9 112.6(4) . . ?
C24A C21 C23A 109.4(5) . . ?
C24A C21 C9 110.3(4) . . ?
C24A C21 C22A 110.0(5) . . ?
C23B C21 C9 113(2) . . ?
C23B C21 C24B 109.3(16) . . ?
C23B C21 C22B 112.2(17) . . ?
C22B C21 C9 104(2) . . ?
C22B C21 C24B 107.9(16) . . ?
C49 C52B H52A 109.5 . . ?
C49 C52B H52B 109.5 . . ?
C49 C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C50B H50A 109.5 . . ?
C49 C50B H50B 109.5 . . ?
C49 C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C24A H24A 109.5 . . ?
C21 C24A H24B 109.5 . . ?
C21 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C2 N2 C7 129.5(3) . . ?
C2 N2 Co1 117.7(3) . . ?
C7 N2 Co1 112.2(3) . . ?
C1 N1 H1 118.4 . . ?
C1 N1 Co1 117.3(3) . . ?
Co1 N1 H1 122.8 . . ?
C35 N5 Co1 117.1(3) . . ?
C30 N5 C35 126.3(4) . . ?
C30 N5 Co1 116.6(3) . . ?
C29 N4 H4 118.0 . . ?
C29 N4 Co1 115.6(3) . . ?
Co1 N4 H4 120.5 . . ?
N3 N6 C40 117.3(4) . . ?
C12 N3 Co1 110.6(3) . . ?
N6 N3 C12 119.4(4) . . ?
N6 N3 Co1 129.3(3) . . ?
N2 Co1 N1 81.57(15) . . ?
N2 Co1 N5 168.89(16) . . ?
N2 Co1 N4 106.92(15) . . ?
N2 Co1 N3 81.93(15) . . ?
N1 Co1 N5 104.30(15) . . ?
N1 Co1 N4 100.58(16) . . ?
N1 Co1 N3 135.44(15) . . ?
N5 Co1 N4 81.54(15) . . ?
N5 Co1 N3 87.37(15) . . ?
N3 Co1 N4 123.81(15) . . ?
C67 C68 H68 122.2 . . ?
C67 C68 C63 115.5(9) . . ?
C63 C68 H68 122.2 . . ?
C67 C66 H66 120.7 . . ?
C67 C66 C65 118.7(9) . . ?
C65 C66 H66 120.7 . . ?
C68 C67 C66 125.2(9) . . ?
C68 C67 H67 117.4 . . ?
C66 C67 H67 117.4 . . ?
C66 C65 H65 122.5 . . ?
C66 C65 C64 115.1(8) . . ?
C64 C65 H65 122.5 . . ?
C64 C63 C68 118.1(8) . . ?
C64 C63 C62 126.6(9) . . ?
C62 C63 C68 115.0(9) . . ?
C65 C64 H64 116.5 . . ?
C63 C64 C65 126.9(9) . . ?
C63 C64 H64 116.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C57 H57 120.2 4_656 . ?
C58 C57 H57 120.2 . . ?
C58 C57 C58 119.6(11) 4_656 . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(8) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 121.8 . . ?
C58 C59 C60 116.4(8) . . ?
C58 C59 C61 132.7(11) . . ?
C60 C59 H59 121.8 . . ?
C60 C59 C61 109.5(11) . . ?
C59 C60 C59 124.8(12) . 4_656 ?
C59 C60 H60 117.6 . . ?
C59 C60 H60 117.6 4_656 . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
C70 C75 H75 121.1 . . ?
C70 C75 C74 117.8(15) . . ?
C74 C75 H75 121.1 . . ?
C75 C70 C69 120.2(16) . . ?
C75 C70 C71 121.9(13) . . ?
C71 C70 C69 117.9(16) . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.4(14) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 120.9 . . ?
C71 C72 C73 118.2(16) . . ?
C73 C72 H72 120.9 . . ?
C75 C74 H74 121.1 . . ?
C73 C74 C75 117.9(16) . . ?
C73 C74 H74 121.1 . . ?
C72 C73 H73 118.4 . . ?
C74 C73 C72 123.2(16) . . ?
C74 C73 H73 118.4 . . ?
C21 C23B H23D 109.5 . . ?
C21 C23B H23E 109.5 . . ?
C21 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21 C24B H24D 109.5 . . ?
C21 C24B H24E 109.5 . . ?
C21 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C49 C51A H51D 109.5 . . ?
C49 C51A H51E 109.5 . . ?
C49 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C49 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49 C52A H52D 109.5 . . ?
C49 C52A H52E 109.5 . . ?
C49 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F1 0.86 2.19 2.978(5) 152.7 .
N4 H4 F3 0.86 2.15 2.899(5) 144.3 7_755

_shelx_SHELXL_version_number     2014/7
_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_nanny
_database_code_depnum_ccdc_archive 'CCDC 1578914'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H40 N2)'
_chemical_formula_sum            'C56 H80 N4'
_chemical_formula_weight         809.24
_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'
N N 0.0061 0.0033 '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                   23.936(5)
_cell_length_b                   18.585(4)
_cell_length_c                   12.560(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.15(3)
_cell_angle_gamma                90
_cell_volume                     5175(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20881
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.696984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0504 before and 0.0339 after correction.
The Ratio of minimum to maximum transmission is 0.6970.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20881
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.430
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker kappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2691
_reflns_number_total             4540
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    ?
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.047
_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)+(0.0544P)²+4.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23A-C21
 1.53 with sigma of 0.02
 C21-C23B
 1.53 with sigma of 0.02
 C21-C22A
 1.53 with sigma of 0.02
 C21-C22B
 1.53 with sigma of 0.02
 C21-C24A
 1.53 with sigma of 0.02
 C21-C24B
 1.53 with sigma of 0.02
3. Rigid bond restraints
 C24B, C24A, C22B, C22A, C23B, C23A, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C23A \\sim C23B \\sim C24B \\sim C21 \\sim C24A \\sim C22B \\sim C22A: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C24A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C23A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C22B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C5(H5), C10(H10)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C14(H14A,H14B,
 H14C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C23A(H23A,H23B,H23C), C22A(H22A,H22B,H22C),
 C24A(H24A,H24B,H24C), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F), C24B(H24D,
 H24E,H24F)
;
_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
N1 N 0.63801(7) 0.21007(9) 0.46735(14) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.58111(8) 0.33402(9) 0.34535(15) 0.0349(5) Uani 1 1 d . . . . .
C12 C 0.63893(9) 0.27248(11) 0.52256(17) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.60751(9) 0.33398(11) 0.46032(18) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.60942(9) 0.20858(11) 0.35213(17) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.58301(9) 0.27272(11) 0.29083(17) 0.0303(5) Uani 1 1 d . . . . .
C11 C 0.67153(9) 0.27922(11) 0.64566(17) 0.0323(5) Uani 1 1 d . . . . .
C8 C 0.60330(11) 0.39769(12) 0.5192(2) 0.0425(6) Uani 1 1 d . . . . .
H8 H 0.5818 0.4368 0.4776 0.051 Uiso 1 1 calc R . . . .
C4 C 0.56196(9) 0.21509(12) 0.10777(18) 0.0359(5) Uani 1 1 d . . . . .
C3 C 0.55945(9) 0.27395(12) 0.16902(17) 0.0356(5) Uani 1 1 d . . . . .
H3 H 0.5420 0.3159 0.1306 0.043 Uiso 1 1 calc R . . . .
C6 C 0.60679(10) 0.14351(12) 0.28698(18) 0.0360(5) Uani 1 1 d . . . . .
C5 C 0.58468(10) 0.15056(13) 0.17024(19) 0.0407(6) Uani 1 1 d . . . . .
H5 H 0.5844 0.1095 0.1276 0.049 Uiso 1 1 calc R . . . .
C13 C 0.54222(10) 0.21419(14) -0.02285(18) 0.0435(6) Uani 1 1 d . . . . .
C9 C 0.63002(11) 0.40236(13) 0.6347(2) 0.0435(6) Uani 1 1 d . . . . .
C10 C 0.66452(10) 0.34236(13) 0.69461(19) 0.0408(6) Uani 1 1 d . . . . .
H10 H 0.6840 0.3465 0.7739 0.049 Uiso 1 1 calc R . . . .
C25 C 0.71488(10) 0.22113(12) 0.71681(18) 0.0383(6) Uani 1 1 d . . . . .
C27 C 0.68267(10) 0.15003(13) 0.71334(19) 0.0455(6) Uani 1 1 d . . . . .
H27A H 0.6511 0.1570 0.7419 0.068 Uiso 1 1 calc GR . . . .
H27B H 0.7110 0.1153 0.7603 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.6656 0.1329 0.6356 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.62469(14) 0.46864(15) 0.7024(2) 0.0646(8) Uani 1 1 d D U . . .
C17 C 0.62684(12) 0.07023(12) 0.3442(2) 0.0498(7) Uani 1 1 d . . . . .
C20 C 0.69468(13) 0.07038(15) 0.4165(2) 0.0699(9) Uani 1 1 d . . . . .
H20A H 0.7164 0.0826 0.3686 0.105 Uiso 1 1 calc GR . . . .
H20B H 0.7068 0.0235 0.4491 0.105 Uiso 1 1 calc GR . . . .
H20C H 0.7033 0.1052 0.4771 0.105 Uiso 1 1 calc GR . . . .
C26 C 0.76500(11) 0.21209(14) 0.6709(2) 0.0546(7) Uani 1 1 d . . . . .
H26A H 0.7478 0.1984 0.5914 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.7925 0.1755 0.7142 0.082 Uiso 1 1 calc GR . . . .
H26C H 0.7863 0.2568 0.6783 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.59649(12) 0.19602(18) -0.0534(2) 0.0694(9) Uani 1 1 d . . . . .
H14A H 0.6269 0.2323 -0.0229 0.104 Uiso 1 1 calc GR . . . .
H14B H 0.5842 0.1941 -0.1355 0.104 Uiso 1 1 calc GR . . . .
H14C H 0.6125 0.1501 -0.0211 0.104 Uiso 1 1 calc GR . . . .
C19 C 0.59075(14) 0.05216(13) 0.4187(2) 0.0614(8) Uani 1 1 d . . . . .
H19A H 0.5982 0.0880 0.4775 0.092 Uiso 1 1 calc GR . . . .
H19B H 0.6029 0.0059 0.4537 0.092 Uiso 1 1 calc GR . . . .
H19C H 0.5485 0.0513 0.3716 0.092 Uiso 1 1 calc GR . . . .
C28 C 0.74457(13) 0.24260(16) 0.8439(2) 0.0653(8) Uani 1 1 d . . . . .
H28A H 0.7667 0.2865 0.8503 0.098 Uiso 1 1 calc GR . . . .
H28B H 0.7716 0.2052 0.8857 0.098 Uiso 1 1 calc GR . . . .
H28C H 0.7140 0.2495 0.8750 0.098 Uiso 1 1 calc GR . . . .
C15 C 0.49327(12) 0.15812(17) -0.0752(2) 0.0691(9) Uani 1 1 d . . . . .
H15A H 0.5083 0.1115 -0.0448 0.104 Uiso 1 1 calc GR . . . .
H15B H 0.4817 0.1577 -0.1572 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.4589 0.1697 -0.0568 0.104 Uiso 1 1 calc GR . . . .
C16 C 0.51718(15) 0.28709(16) -0.0748(2) 0.0751(9) Uani 1 1 d . . . . .
H16A H 0.4839 0.2998 -0.0536 0.113 Uiso 1 1 calc GR . . . .
H16B H 0.5037 0.2844 -0.1570 0.113 Uiso 1 1 calc GR . . . .
H16C H 0.5482 0.3229 -0.0466 0.113 Uiso 1 1 calc GR . . . .
C18 C 0.61426(16) 0.00961(14) 0.2549(2) 0.0804(10) Uani 1 1 d . . . . .
H18A H 0.5723 0.0100 0.2058 0.121 Uiso 1 1 calc GR . . . .
H18B H 0.6243 -0.0359 0.2936 0.121 Uiso 1 1 calc GR . . . .
H18C H 0.6383 0.0169 0.2096 0.121 Uiso 1 1 calc GR . . . .
C23A C 0.6854(6) 0.4979(10) 0.7724(13) 0.114(4) Uani 0.532(11) 1 d D U P A 1
H23A H 0.7102 0.4600 0.8183 0.170 Uiso 0.532(11) 1 calc GR . P A 1
H23B H 0.6814 0.5353 0.8217 0.170 Uiso 0.532(11) 1 calc GR . P A 1
H23C H 0.7037 0.5171 0.7223 0.170 Uiso 0.532(11) 1 calc GR . P A 1
C22A C 0.6000(5) 0.4384(4) 0.7989(9) 0.094(3) Uani 0.532(11) 1 d D U P A 1
H22A H 0.5625 0.4136 0.7615 0.141 Uiso 0.532(11) 1 calc GR . P A 1
H22B H 0.5940 0.4781 0.8424 0.141 Uiso 0.532(11) 1 calc GR . P A 1
H22C H 0.6292 0.4059 0.8496 0.141 Uiso 0.532(11) 1 calc GR . P A 1
C24A C 0.5787(7) 0.5202(6) 0.6339(7) 0.121(4) Uani 0.532(11) 1 d D U P A 1
H24A H 0.5914 0.5419 0.5773 0.181 Uiso 0.532(11) 1 calc GR . P A 1
H24B H 0.5736 0.5568 0.6834 0.181 Uiso 0.532(11) 1 calc GR . P A 1
H24C H 0.5412 0.4955 0.5961 0.181 Uiso 0.532(11) 1 calc GR . P A 1
C22B C 0.5680(6) 0.4663(7) 0.7205(14) 0.123(4) Uani 0.468(11) 1 d D U P A 2
H22D H 0.5664 0.5059 0.7683 0.184 Uiso 0.468(11) 1 calc GR . P A 2
H22E H 0.5654 0.4218 0.7574 0.184 Uiso 0.468(11) 1 calc GR . P A 2
H22F H 0.5348 0.4695 0.6477 0.184 Uiso 0.468(11) 1 calc GR . P A 2
C23B C 0.6798(7) 0.4820(10) 0.8084(13) 0.128(7) Uani 0.468(11) 1 d D U P A 2
H23D H 0.6827 0.4457 0.8647 0.192 Uiso 0.468(11) 1 calc GR . P A 2
H23E H 0.6769 0.5285 0.8391 0.192 Uiso 0.468(11) 1 calc GR . P A 2
H23F H 0.7150 0.4803 0.7893 0.192 Uiso 0.468(11) 1 calc GR . P A 2
C24B C 0.6240(7) 0.5387(4) 0.6262(7) 0.095(3) Uani 0.468(11) 1 d D U P A 2
H24D H 0.6612 0.5413 0.6139 0.143 Uiso 0.468(11) 1 calc GR . P A 2
H24E H 0.6195 0.5811 0.6659 0.143 Uiso 0.468(11) 1 calc GR . P A 2
H24F H 0.5909 0.5354 0.5534 0.143 Uiso 0.468(11) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C12 1.347(3) . ?
N1 C1 1.348(3) . ?
N2 C7 1.340(3) . ?
N2 C2 1.339(3) . ?
C12 C7 1.428(3) . ?
C12 C11 1.451(3) . ?
C7 C8 1.420(3) . ?
C1 C2 1.430(3) . ?
C1 C6 1.448(3) . ?
C2 C3 1.417(3) . ?
C11 C10 1.364(3) . ?
C11 C25 1.530(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.349(3) . ?
C4 C3 1.352(3) . ?
C4 C5 1.424(3) . ?
C4 C13 1.527(3) . ?
C3 H3 0.9300 . ?
C6 C5 1.365(3) . ?
C6 C17 1.530(3) . ?
C5 H5 0.9300 . ?
C13 C14 1.525(3) . ?
C13 C15 1.520(3) . ?
C13 C16 1.525(4) . ?
C9 C10 1.422(3) . ?
C9 C21 1.529(3) . ?
C10 H10 0.9300 . ?
C25 C27 1.522(3) . ?
C25 C26 1.523(3) . ?
C25 C28 1.535(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C21 C23A 1.488(12) . ?
C21 C22A 1.635(7) . ?
C21 C24A 1.468(8) . ?
C21 C22B 1.459(9) . ?
C21 C23B 1.500(11) . ?
C21 C24B 1.613(8) . ?
C17 C20 1.533(4) . ?
C17 C19 1.531(4) . ?
C17 C18 1.538(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C1 118.26(18) . . ?
C2 N2 C7 117.23(18) . . ?
N1 C12 C7 120.28(18) . . ?
N1 C12 C11 121.37(19) . . ?
C7 C12 C11 118.35(19) . . ?
N2 C7 C12 121.82(19) . . ?
N2 C7 C8 117.63(19) . . ?
C8 C7 C12 120.5(2) . . ?
N1 C1 C2 120.21(18) . . ?
N1 C1 C6 121.34(19) . . ?
C2 C1 C6 118.39(18) . . ?
N2 C2 C1 121.81(18) . . ?
N2 C2 C3 117.52(19) . . ?
C3 C2 C1 120.64(19) . . ?
C12 C11 C25 122.37(19) . . ?
C10 C11 C12 116.5(2) . . ?
C10 C11 C25 121.01(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C13 123.9(2) . . ?
C5 C4 C13 118.8(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C1 C6 C17 122.58(19) . . ?
C5 C6 C1 116.3(2) . . ?
C5 C6 C17 121.1(2) . . ?
C4 C5 H5 117.1 . . ?
C6 C5 C4 125.9(2) . . ?
C6 C5 H5 117.1 . . ?
C14 C13 C4 108.97(18) . . ?
C14 C13 C16 108.9(2) . . ?
C15 C13 C4 110.4(2) . . ?
C15 C13 C14 109.3(2) . . ?
C15 C13 C16 108.0(2) . . ?
C16 C13 C4 111.3(2) . . ?
C8 C9 C10 117.6(2) . . ?
C8 C9 C21 123.0(2) . . ?
C10 C9 C21 119.4(2) . . ?
C11 C10 C9 125.6(2) . . ?
C11 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
C11 C25 C28 111.72(19) . . ?
C27 C25 C11 111.78(18) . . ?
C27 C25 C26 110.9(2) . . ?
C27 C25 C28 106.65(18) . . ?
C26 C25 C11 108.32(18) . . ?
C26 C25 C28 107.5(2) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C21 C22A 105.4(3) . . ?
C9 C21 C24B 107.8(4) . . ?
C23A C21 C9 110.8(8) . . ?
C23A C21 C22A 103.4(7) . . ?
C24A C21 C9 113.6(4) . . ?
C24A C21 C23A 117.2(9) . . ?
C24A C21 C22A 105.0(6) . . ?
C22B C21 C9 109.9(4) . . ?
C22B C21 C23B 115.2(9) . . ?
C22B C21 C24B 108.3(7) . . ?
C23B C21 C9 113.4(8) . . ?
C23B C21 C24B 101.7(8) . . ?
C6 C17 C20 110.6(2) . . ?
C6 C17 C19 109.45(19) . . ?
C6 C17 C18 111.6(2) . . ?
C20 C17 C18 107.8(2) . . ?
C19 C17 C20 110.8(2) . . ?
C19 C17 C18 106.5(2) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C24A H24A 109.5 . . ?
C21 C24A H24B 109.5 . . ?
C21 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21 C23B H23D 109.5 . . ?
C21 C23B H23E 109.5 . . ?
C21 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21 C24B H24D 109.5 . . ?
C21 C24B H24E 109.5 . . ?
C21 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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_nanny_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1578915'
_audit_update_record             
;
2017-10-09 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H86 Co N6'
_chemical_formula_sum            'C56 H86 Co N6'
_chemical_formula_weight         902.23
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   28.417(6)
_cell_length_b                   9.7021(19)
_cell_length_c                   19.879(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.90(3)
_cell_angle_gamma                90
_cell_volume                     5460.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24321
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.219
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.783687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0706 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.7837.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24321
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker kappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    ?
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3750
_reflns_number_total             4735
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.132
_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)+(0.0365P)²+12.1065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3BA,H3BB} of N3B, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H3AA,H3AB} of N3A
2. Rigid bond restraints
 C21, C23A, C22A, C24A, C24B, C23B, C22B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C21 \\sim C23A \\sim C22A \\sim C24A \\sim C24B \\sim C23B \\sim C22B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(H12)=Sof(N3B)=Sof(H3BA)=Sof(H3BB)=1-FVAR(1)
 Sof(H8)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=FVAR(1)
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2)
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(3)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
5.a Free rotating group:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C10(H10), C12(H12), C8(H8), C3(H3), C5(H5)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C16A(H16A,H16B,H16C),
 C23A(H23A,H23B,H23C), C22A(H22A,H22B,H22C), C24A(H24A,H24B,H24C), C14A(H14A,
 H14B,H14C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F),
 C14B(H14D,H14E,H14F), C24B(H24D,H24E,H24F), C23B(H23D,H23E,H23F), C22B(H22D,
 H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.7500 0.5000 0.03094(16) Uani 1 2 d S T P . .
N1 N 0.24214(7) 0.6406(2) 0.42562(10) 0.0323(5) Uani 1 1 d . . . . .
H1 H 0.2167 0.5938 0.4166 0.039 Uiso 1 1 calc R . . . .
N2 N 0.30735(7) 0.7892(2) 0.46841(10) 0.0319(5) Uani 1 1 d . . . . .
C7 C 0.34235(8) 0.8834(3) 0.49718(12) 0.0293(6) Uani 1 1 d . . . . .
C2 C 0.31651(9) 0.7190(2) 0.41100(12) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.27777(9) 0.6357(3) 0.38519(12) 0.0285(5) Uani 1 1 d . . . . .
C4 C 0.36218(9) 0.6479(3) 0.32106(13) 0.0341(6) Uani 1 1 d . . . . .
C10 C 0.40932(9) 1.0631(3) 0.55102(14) 0.0379(6) Uani 1 1 d . . . . .
H10 H 0.4322 1.1241 0.5693 0.045 Uiso 1 1 calc R . . . .
C12 C 0.33801(9) 1.0236(3) 0.48156(13) 0.0339(6) Uani 1 1 d . . . . .
H12 H 0.3124 1.0549 0.4533 0.041 Uiso 0.325(7) 1 calc R . . A 2
C6 C 0.28034(9) 0.5633(3) 0.32311(12) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.37928(9) 0.8347(3) 0.54058(13) 0.0354(6) Uani 1 1 d . . . . .
H8 H 0.3808 0.7416 0.5517 0.043 Uiso 0.675(7) 1 calc R . . A 1
C11 C 0.37218(10) 1.1166(3) 0.50843(14) 0.0379(6) Uani 1 1 d . . . . .
C3 C 0.35838(9) 0.7243(3) 0.37856(13) 0.0325(6) Uani 1 1 d . . . . .
H3 H 0.3834 0.7791 0.3958 0.039 Uiso 1 1 calc R . . . .
C5 C 0.32266(9) 0.5717(3) 0.29436(13) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.3254 0.5236 0.2544 0.042 Uiso 1 1 calc R . . . .
C13 C 0.40881(10) 0.6461(3) 0.28671(15) 0.0451(7) Uani 1 1 d . . . . .
C9 C 0.41427(9) 0.9247(3) 0.56786(13) 0.0374(6) Uani 1 1 d . . . . .
C20 C 0.23036(13) 0.3536(3) 0.33612(17) 0.0554(9) Uani 1 1 d . . . . .
H20A H 0.2582 0.2972 0.3403 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.2043 0.3007 0.3161 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.2234 0.3846 0.3800 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.19353(11) 0.5651(4) 0.28006(17) 0.0554(9) Uani 1 1 d . . . . .
H18A H 0.1837 0.5939 0.3229 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.1690 0.5108 0.2568 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.1996 0.6447 0.2535 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.23867(10) 0.4786(3) 0.29131(14) 0.0401(7) Uani 1 1 d . . . . .
C21 C 0.45592(11) 0.8707(4) 0.61465(18) 0.0569(9) Uani 1 1 d . U . . .
C19 C 0.24836(13) 0.4252(4) 0.22073(15) 0.0573(9) Uani 1 1 d . . . . .
H19A H 0.2559 0.5014 0.1928 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.2208 0.3788 0.2006 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.2744 0.3620 0.2249 0.086 Uiso 1 1 calc GR . . . .
C25 C 0.36950(11) 1.2720(3) 0.49034(19) 0.0555(9) Uani 1 1 d . . . . .
N3A N 0.29887(14) 1.0646(4) 0.4396(2) 0.0530(13) Uani 0.675(7) 1 d . . . A 1
H3AA H 0.2828 1.1506 0.4194 0.079 Uiso 0.675(7) 1 d G . . A 1
H3AB H 0.2812 0.9804 0.4408 0.079 Uiso 0.675(7) 1 d G . . A 1
C26 C 0.32436(14) 1.3372(4) 0.5152(2) 0.0781(12) Uani 1 1 d . . . . .
H26A H 0.2971 1.2872 0.4966 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.3220 1.4316 0.5009 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.3260 1.3331 0.5636 0.117 Uiso 1 1 calc GR . . . .
C28 C 0.41143(14) 1.3529(4) 0.5237(2) 0.0801(13) Uani 1 1 d . . . . .
H28A H 0.4115 1.3464 0.5719 0.120 Uiso 1 1 calc GR . . . .
H28B H 0.4088 1.4479 0.5103 0.120 Uiso 1 1 calc GR . . . .
H28C H 0.4403 1.3153 0.5098 0.120 Uiso 1 1 calc GR . . . .
C27 C 0.37060(15) 1.2892(4) 0.4143(2) 0.0793(12) Uani 1 1 d . . . . .
H27A H 0.3993 1.2503 0.4003 0.119 Uiso 1 1 calc GR . . . .
H27B H 0.3693 1.3854 0.4031 0.119 Uiso 1 1 calc GR . . . .
H27C H 0.3440 1.2427 0.3916 0.119 Uiso 1 1 calc GR . . . .
C16A C 0.4159(2) 0.7839(7) 0.2554(4) 0.071(2) Uani 0.650(9) 1 d . . . B 1
H16A H 0.3902 0.8027 0.2222 0.106 Uiso 0.650(9) 1 calc GR . . B 1
H16B H 0.4450 0.7837 0.2342 0.106 Uiso 0.650(9) 1 calc GR . . B 1
H16C H 0.4171 0.8537 0.2897 0.106 Uiso 0.650(9) 1 calc GR . . B 1
C23A C 0.43707(18) 0.8312(7) 0.6833(2) 0.0868(19) Uani 0.866(9) 1 d . U . C 1
H23A H 0.4265 0.9127 0.7049 0.130 Uiso 0.866(9) 1 calc GR . . C 1
H23B H 0.4619 0.7886 0.7118 0.130 Uiso 0.866(9) 1 calc GR . . C 1
H23C H 0.4112 0.7679 0.6756 0.130 Uiso 0.866(9) 1 calc GR . . C 1
C22A C 0.4784(2) 0.7481(9) 0.5833(5) 0.115(3) Uani 0.866(9) 1 d . U . C 1
H22A H 0.4559 0.6743 0.5778 0.173 Uiso 0.866(9) 1 calc GR . . C 1
H22B H 0.5053 0.7185 0.6121 0.173 Uiso 0.866(9) 1 calc GR . . C 1
H22C H 0.4883 0.7737 0.5400 0.173 Uiso 0.866(9) 1 calc GR . . C 1
C24A C 0.49374(18) 0.9797(7) 0.6301(4) 0.094(2) Uani 0.866(9) 1 d . U . C 1
H24A H 0.5058 1.0093 0.5888 0.140 Uiso 0.866(9) 1 calc GR . . C 1
H24B H 0.5190 0.9416 0.6595 0.140 Uiso 0.866(9) 1 calc GR . . C 1
H24C H 0.4803 1.0571 0.6517 0.140 Uiso 0.866(9) 1 calc GR . . C 1
C14A C 0.4124(3) 0.5278(9) 0.2395(5) 0.100(4) Uani 0.650(9) 1 d . . . B 1
H14A H 0.4061 0.4434 0.2623 0.150 Uiso 0.650(9) 1 calc GR . . B 1
H14B H 0.4437 0.5246 0.2247 0.150 Uiso 0.650(9) 1 calc GR . . B 1
H14C H 0.3898 0.5391 0.2012 0.150 Uiso 0.650(9) 1 calc GR . . B 1
N3B N 0.3764(3) 0.6969(8) 0.5600(4) 0.051(3) Uani 0.325(7) 1 d . . . A 2
H3BA H 0.3423 0.6715 0.5461 0.061 Uiso 0.325(7) 1 d G . . A 2
H3BB H 0.3888 0.6822 0.6008 0.061 Uiso 0.325(7) 1 d G . . A 2
C15A C 0.45083(19) 0.6256(9) 0.3440(3) 0.074(2) Uani 0.650(9) 1 d . . . B 1
H15A H 0.4507 0.7001 0.3758 0.111 Uiso 0.650(9) 1 calc GR . . B 1
H15B H 0.4804 0.6245 0.3239 0.111 Uiso 0.650(9) 1 calc GR . . B 1
H15C H 0.4467 0.5399 0.3669 0.111 Uiso 0.650(9) 1 calc GR . . B 1
C15B C 0.4428(4) 0.7454(16) 0.3126(7) 0.081(6) Uani 0.350(9) 1 d . . . B 2
H15D H 0.4297 0.8363 0.3068 0.121 Uiso 0.350(9) 1 calc GR . . B 2
H15E H 0.4706 0.7383 0.2886 0.121 Uiso 0.350(9) 1 calc GR . . B 2
H15F H 0.4509 0.7284 0.3597 0.121 Uiso 0.350(9) 1 calc GR . . B 2
C16B C 0.3971(4) 0.6780(17) 0.2087(5) 0.078(5) Uani 0.350(9) 1 d . . . B 2
H16D H 0.3771 0.6067 0.1886 0.117 Uiso 0.350(9) 1 calc GR . . B 2
H16E H 0.4259 0.6815 0.1869 0.117 Uiso 0.350(9) 1 calc GR . . B 2
H16F H 0.3812 0.7651 0.2036 0.117 Uiso 0.350(9) 1 calc GR . . B 2
C14B C 0.4291(5) 0.5054(16) 0.2939(9) 0.089(5) Uani 0.350(9) 1 d . . . B 2
H14D H 0.4382 0.4871 0.3407 0.134 Uiso 0.350(9) 1 calc GR . . B 2
H14E H 0.4563 0.4989 0.2686 0.134 Uiso 0.350(9) 1 calc GR . . B 2
H14F H 0.4059 0.4391 0.2771 0.134 Uiso 0.350(9) 1 calc GR . . B 2
C24B C 0.5044(8) 0.932(3) 0.5782(17) 0.058(8) Uani 0.134(9) 1 d . U . C 2
H24D H 0.5043 0.8966 0.5330 0.087 Uiso 0.134(9) 1 calc GR . . C 2
H24E H 0.5326 0.9021 0.6042 0.087 Uiso 0.134(9) 1 calc GR . . C 2
H24F H 0.5035 1.0306 0.5770 0.087 Uiso 0.134(9) 1 calc GR . . C 2
C23B C 0.4576(13) 0.945(5) 0.6773(15) 0.095(12) Uani 0.134(9) 1 d . U . C 2
H23D H 0.4515 1.0404 0.6686 0.142 Uiso 0.134(9) 1 calc GR . . C 2
H23E H 0.4884 0.9343 0.7009 0.142 Uiso 0.134(9) 1 calc GR . . C 2
H23F H 0.4342 0.9083 0.7046 0.142 Uiso 0.134(9) 1 calc GR . . C 2
C22B C 0.4601(16) 0.716(4) 0.616(2) 0.085(11) Uani 0.134(9) 1 d . U . C 2
H22D H 0.4361 0.6784 0.6423 0.127 Uiso 0.134(9) 1 calc GR . . C 2
H22E H 0.4907 0.6905 0.6370 0.127 Uiso 0.134(9) 1 calc GR . . C 2
H22F H 0.4562 0.6804 0.5713 0.127 Uiso 0.134(9) 1 calc GR . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.818(2) 7_566 ?
Co1 N1 1.819(2) . ?
Co1 N2 1.836(2) . ?
Co1 N2 1.836(2) 7_566 ?
N1 H1 0.8600 . ?
N1 C1 1.346(3) . ?
N2 C7 1.433(3) . ?
N2 C2 1.373(3) . ?
C7 C12 1.398(4) . ?
C7 C8 1.384(4) . ?
C2 C1 1.426(3) . ?
C2 C3 1.402(3) . ?
C1 C6 1.427(3) . ?
C4 C3 1.374(4) . ?
C4 C5 1.410(4) . ?
C4 C13 1.542(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(4) . ?
C10 C9 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.398(4) . ?
C12 N3A 1.390(4) . ?
C6 C5 1.377(4) . ?
C6 C17 1.533(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(4) . ?
C8 N3B 1.395(8) . ?
C11 C25 1.550(4) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C13 C16A 1.496(6) . ?
C13 C14A 1.491(7) . ?
C13 C15A 1.591(7) . ?
C13 C15B 1.429(11) . ?
C13 C16B 1.588(10) . ?
C13 C14B 1.484(13) . ?
C9 C21 1.534(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C17 1.535(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.533(4) . ?
C17 C19 1.542(4) . ?
C21 C23A 1.556(6) . ?
C21 C22A 1.510(7) . ?
C21 C24A 1.520(6) . ?
C21 C24B 1.72(3) . ?
C21 C23B 1.43(3) . ?
C21 C22B 1.51(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C25 C26 1.549(5) . ?
C25 C28 1.530(5) . ?
C25 C27 1.524(5) . ?
N3A H3AA 1.0170 . ?
N3A H3AB 0.9592 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
N3B H3BA 1.0157 . ?
N3B H3BB 0.8675 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 7_566 . ?
N1 Co1 N2 83.91(9) 7_566 7_566 ?
N1 Co1 N2 96.09(9) 7_566 . ?
N1 Co1 N2 83.91(9) . . ?
N1 Co1 N2 96.10(9) . 7_566 ?
N2 Co1 N2 180.0 . 7_566 ?
Co1 N1 H1 121.3 . . ?
C1 N1 Co1 117.35(17) . . ?
C1 N1 H1 121.3 . . ?
C7 N2 Co1 126.99(16) . . ?
C2 N2 Co1 114.74(16) . . ?
C2 N2 C7 118.3(2) . . ?
C12 C7 N2 119.1(2) . . ?
C8 C7 N2 119.6(2) . . ?
C8 C7 C12 121.2(2) . . ?
N2 C2 C1 112.7(2) . . ?
N2 C2 C3 126.4(2) . . ?
C3 C2 C1 121.0(2) . . ?
N1 C1 C2 111.2(2) . . ?
N1 C1 C6 129.1(2) . . ?
C2 C1 C6 119.7(2) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 C13 120.4(2) . . ?
C5 C4 C13 121.0(2) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C9 C10 C11 124.2(2) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
N3A C12 C7 117.6(3) . . ?
N3A C12 C11 122.6(3) . . ?
C1 C6 C17 121.7(2) . . ?
C5 C6 C1 116.2(2) . . ?
C5 C6 C17 122.1(2) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 N3B 116.2(4) . . ?
C9 C8 H8 119.8 . . ?
N3B C8 C9 123.2(4) . . ?
C10 C11 C12 117.1(2) . . ?
C10 C11 C25 121.5(3) . . ?
C12 C11 C25 121.4(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C4 C5 H5 117.6 . . ?
C6 C5 C4 124.8(2) . . ?
C6 C5 H5 117.6 . . ?
C4 C13 C15A 107.8(3) . . ?
C4 C13 C16B 108.3(4) . . ?
C16A C13 C4 109.0(3) . . ?
C16A C13 C15A 106.8(5) . . ?
C14A C13 C4 113.3(3) . . ?
C14A C13 C16A 114.0(5) . . ?
C14A C13 C15A 105.4(5) . . ?
C15B C13 C4 114.4(4) . . ?
C15B C13 C16B 107.4(8) . . ?
C15B C13 C14B 110.0(10) . . ?
C14B C13 C4 108.0(5) . . ?
C14B C13 C16B 108.7(9) . . ?
C10 C9 C8 117.2(2) . . ?
C10 C9 C21 122.3(3) . . ?
C8 C9 C21 120.5(3) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C6 C17 C20 109.6(2) . . ?
C6 C17 C18 112.0(2) . . ?
C6 C17 C19 111.3(2) . . ?
C20 C17 C19 108.1(3) . . ?
C18 C17 C20 110.4(3) . . ?
C18 C17 C19 105.3(2) . . ?
C9 C21 C23A 108.1(3) . . ?
C9 C21 C24B 103.4(9) . . ?
C22A C21 C9 110.5(4) . . ?
C22A C21 C23A 111.0(5) . . ?
C22A C21 C24A 108.3(5) . . ?
C24A C21 C9 112.3(3) . . ?
C24A C21 C23A 106.6(4) . . ?
C23B C21 C9 108.9(12) . . ?
C23B C21 C24B 103(2) . . ?
C23B C21 C22B 119(2) . . ?
C22B C21 C9 114.2(15) . . ?
C22B C21 C24B 107(2) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C25 C11 110.4(3) . . ?
C28 C25 C11 112.2(3) . . ?
C28 C25 C26 106.7(3) . . ?
C27 C25 C11 109.4(3) . . ?
C27 C25 C26 111.1(3) . . ?
C27 C25 C28 107.0(3) . . ?
C12 N3A H3AA 141.3 . . ?
C12 N3A H3AB 97.7 . . ?
H3AA N3A H3AB 119.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C24A H24A 109.5 . . ?
C21 C24A H24B 109.5 . . ?
C21 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C8 N3B H3BA 103.5 . . ?
C8 N3B H3BB 112.9 . . ?
H3BA N3B H3BB 121.0 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C21 C24B H24D 109.5 . . ?
C21 C24B H24E 109.5 . . ?
C21 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21 C23B H23D 109.5 . . ?
C21 C23B H23E 109.5 . . ?
C21 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AB N2 0.96 2.06 2.739(5) 126.7 .

_shelx_SHELXL_version_number     2014/7
_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_nl229120123nico
_database_code_depnum_ccdc_archive 'CCDC 1578913'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 Sb), 2(C56 H83 N6), 2(C H4 O)'
_chemical_formula_sum            'C114 H174 F12 N12 O2 Sb2'
_chemical_formula_weight         2216.14
_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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.287(2)
_cell_length_b                   13.328(2)
_cell_length_c                   17.363(7)
_cell_angle_alpha                93.48(3)
_cell_angle_beta                 98.319(17)
_cell_angle_gamma                93.55(2)
_cell_volume                     3029.0(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    57540
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      1.553
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.791994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0641 before and 0.0363 after correction.
The Ratio of minimum to maximum transmission is 0.7920.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57540
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9236
_reflns_number_total             13849
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.037
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13849
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.079
_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)+(0.0280P)²+5.0480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 F6B, F6A, F5B, F5A, F4B, F4A, F3B, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C30, C29, C31, C32, C33, C34, C45, C46, C48, C42, C41, C44, C43, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F4A \\sim F4B \\sim F5A \\sim F5B \\sim F6A \\sim F6B \\sim F3A \\sim F3B:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N4 \\sim C30 \\sim C29 \\sim C31 \\sim C33 \\sim C48 \\sim C45 \\sim C46 \\sim
C47 \\sim C41 \\sim C42 \\sim C44 \\sim C43: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Others
 Sof(F5B)=Sof(F6B)=Sof(F4B)=Sof(F3B)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F6A)=Sof(F5A)=FVAR(1)
5.a Free rotating group:
 N4(H4)
5.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C40(H40), C5(H5), C3(H3), C33(H33), C38(H38), C8(H8)
5.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C28(H28A,H28B,
 H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C44(H44A,H44B,H44C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C42(H42A,H42B,H42C), C54(H54A,H54B,
 H54C), C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C24(H24A,
 H24B,H24C), C47(H47A,H47B,H47C), C23(H23A,H23B,H23C), C56(H56A,H56B,H56C),
 C46(H46A,H46B,H46C), C22(H22A,H22B,H22C), C57(H57A,H57B,H57C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.96891(2) 0.36076(2) 0.22692(2) 0.06216(11) Uani 1 1 d . . . . .
N6 N 0.45212(16) 0.58391(16) 0.79789(13) 0.0242(5) Uani 1 1 d . . . . .
N2 N 0.39680(16) 0.57482(16) 0.72388(13) 0.0240(5) Uani 1 1 d . . . . .
N1 N 0.45503(17) 0.67551(16) 0.83020(13) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.5341(2) 0.4861(2) 0.63845(16) 0.0331(6) Uani 1 1 d . . . . .
C1 C 0.3967(2) 0.72827(19) 0.77912(16) 0.0247(6) Uani 1 1 d . . . . .
N5 N 0.63585(17) 0.63753(17) 0.76653(14) 0.0287(5) Uani 1 1 d . . . . .
C35 C 0.6275(2) 0.5517(2) 0.80935(16) 0.0276(6) Uani 1 1 d . . . . .
C12 C 0.4436(2) 0.4339(2) 0.64148(16) 0.0254(6) Uani 1 1 d . . . . .
C36 C 0.5302(2) 0.5170(2) 0.82390(15) 0.0246(6) Uani 1 1 d . . . . .
C32 C 0.8136(2) 0.8122(2) 0.89526(18) 0.0315(6) Uani 1 1 d . U . . .
C31 C 0.7531(2) 0.7286(2) 0.87204(17) 0.0311(6) Uani 1 1 d . U . . .
H31 H 0.7469 0.6779 0.9075 0.037 Uiso 1 1 calc R . . . .
C37 C 0.5143(2) 0.4302(2) 0.86253(16) 0.0278(6) Uani 1 1 d . . . . .
C7 C 0.3695(2) 0.47935(19) 0.67911(15) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.35878(19) 0.66556(19) 0.71184(16) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.3749(2) 0.8317(2) 0.78515(17) 0.0277(6) Uani 1 1 d . . . . .
C40 C 0.7101(2) 0.4954(2) 0.82983(18) 0.0327(6) Uani 1 1 d . . . . .
H40 H 0.7758 0.5183 0.8198 0.039 Uiso 1 1 calc R . . . .
C9 C 0.2404(2) 0.3463(2) 0.63569(18) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.2764(2) 0.7975(2) 0.65172(17) 0.0304(6) Uani 1 1 d . . . . .
C5 C 0.3156(2) 0.8612(2) 0.72048(17) 0.0315(6) Uani 1 1 d . . . . .
H5 H 0.2990 0.9295 0.7211 0.038 Uiso 1 1 calc R . . . .
C34 C 0.7805(2) 0.8838(2) 0.76568(19) 0.0345(7) Uani 1 1 d . U . . .
C11 C 0.4161(2) 0.3353(2) 0.60586(16) 0.0287(6) Uani 1 1 d . . . . .
C30 C 0.6971(2) 0.7141(2) 0.79427(17) 0.0294(6) Uani 1 1 d . U . . .
C3 C 0.2970(2) 0.6980(2) 0.64760(16) 0.0280(6) Uani 1 1 d . . . . .
H3 H 0.2706 0.6536 0.6034 0.034 Uiso 1 1 calc R . . . .
F2 F 1.0071(2) 0.3632(2) 0.12873(17) 0.0958(9) Uani 1 1 d . . . . .
C33 C 0.8270(2) 0.8878(2) 0.8395(2) 0.0380(7) Uani 1 1 d . U . . .
H33 H 0.8728 0.9449 0.8573 0.046 Uiso 1 1 calc R . . . .
C25 C 0.4937(2) 0.2730(2) 0.57006(19) 0.0368(7) Uani 1 1 d . . . . .
C49 C 0.4142(2) 0.3882(2) 0.88746(17) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.299(2) 0.235(2) 0.5800(18) 0.037 Uiso 1 1 d R . . . .
C50 C 0.3760(3) 0.2930(2) 0.8344(2) 0.0414(8) Uani 1 1 d . . . . .
H50A H 0.4280 0.2438 0.8396 0.062 Uiso 1 1 calc GR . . . .
H50B H 0.3627 0.3106 0.7801 0.062 Uiso 1 1 calc GR . . . .
H50C H 0.3130 0.2638 0.8497 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.6006(2) 0.3758(2) 0.88006(18) 0.0341(7) Uani 1 1 d . . . . .
H38 H 0.5921 0.3141 0.9039 0.041 Uiso 1 1 calc R . . . .
C39 C 0.6974(2) 0.4052(2) 0.86512(19) 0.0368(7) Uani 1 1 d . . . . .
C51 C 0.3304(2) 0.4621(2) 0.88516(19) 0.0388(7) Uani 1 1 d . . . . .
H51A H 0.3097 0.4789 0.8312 0.058 Uiso 1 1 calc GR . . . .
H51B H 0.3563 0.5237 0.9175 0.058 Uiso 1 1 calc GR . . . .
H51C H 0.2715 0.4312 0.9053 0.058 Uiso 1 1 calc GR . . . .
C52 C 0.4362(3) 0.3589(3) 0.97274(19) 0.0429(8) Uani 1 1 d . . . . .
H52A H 0.4695 0.4170 1.0061 0.064 Uiso 1 1 calc GR . . . .
H52B H 0.4811 0.3032 0.9756 0.064 Uiso 1 1 calc GR . . . .
H52C H 0.3720 0.3378 0.9906 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.4145(3) 0.9006(2) 0.85807(19) 0.0383(7) Uani 1 1 d . . . . .
C41 C 0.8698(2) 0.8330(3) 0.97846(19) 0.0407(7) Uani 1 1 d . U . . .
C28 C 0.4478(3) 0.1665(3) 0.5400(3) 0.0593(11) Uani 1 1 d . . . . .
H28A H 0.3892 0.1714 0.4994 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.4254 0.1314 0.5833 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.4994 0.1287 0.5183 0.089 Uiso 1 1 calc GR . . . .
F1 F 0.9351(3) 0.3620(2) 0.32763(19) 0.1138(12) Uani 1 1 d . . . . .
C53 C 0.7900(3) 0.3441(3) 0.8867(2) 0.0523(9) Uani 1 1 d . . . . .
C29 C 0.7054(2) 0.7984(2) 0.73984(19) 0.0386(7) Uani 1 1 d . U . . .
C27 C 0.5273(3) 0.3232(3) 0.4998(2) 0.0505(9) Uani 1 1 d . . . . .
H27A H 0.5664 0.3873 0.5177 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.4670 0.3358 0.4630 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.5700 0.2787 0.4739 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.5856(3) 0.2592(3) 0.6326(2) 0.0514(9) Uani 1 1 d . . . . .
H26A H 0.5619 0.2261 0.6762 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.6197 0.3253 0.6514 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.6336 0.2176 0.6099 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.1301(2) 0.3001(3) 0.6318(2) 0.0488(9) Uani 1 1 d . . . . .
C18 C 0.3843(3) 1.0090(2) 0.8481(2) 0.0553(10) Uani 1 1 d . . . . .
H18A H 0.3099 1.0093 0.8385 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.4129 1.0355 0.8038 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.4110 1.0513 0.8957 0.083 Uiso 1 1 calc GR . . . .
C45 C 0.8036(3) 0.9620(3) 0.7081(2) 0.0507(9) Uani 1 1 d . U . . .
C13 C 0.2136(2) 0.8452(2) 0.58464(19) 0.0387(7) Uani 1 1 d . . . . .
C20 C 0.3670(3) 0.8602(3) 0.9265(2) 0.0537(10) Uani 1 1 d . . . . .
H20A H 0.3862 0.7912 0.9341 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.2926 0.8601 0.9151 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.3918 0.9033 0.9741 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.2793(3) 0.9320(3) 0.5585(2) 0.0538(9) Uani 1 1 d . . . . .
H15A H 0.3413 0.9061 0.5429 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.2979 0.9835 0.6018 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.2406 0.9616 0.5142 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.5308(3) 0.9025(3) 0.8746(2) 0.0578(10) Uani 1 1 d . . . . .
H19A H 0.5596 0.9245 0.8291 0.087 Uiso 1 1 calc GR . . . .
H19B H 0.5512 0.8347 0.8855 0.087 Uiso 1 1 calc GR . . . .
H19C H 0.5561 0.9493 0.9200 0.087 Uiso 1 1 calc GR . . . .
C44 C 0.9833(2) 0.8609(3) 0.9772(2) 0.0482(9) Uani 1 1 d . U . . .
H44A H 0.9906 0.9213 0.9485 0.072 Uiso 1 1 calc GR . . . .
H44B H 1.0132 0.8050 0.9515 0.072 Uiso 1 1 calc GR . . . .
H44C H 1.0185 0.8741 1.0308 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.1188(3) 0.8871(3) 0.6130(3) 0.0590(10) Uani 1 1 d . . . . .
H14A H 0.1402 0.9364 0.6574 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.0762 0.8317 0.6290 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.0796 0.9198 0.5705 0.089 Uiso 1 1 calc GR . . . .
C16 C 0.1791(3) 0.7697(3) 0.5148(2) 0.0550(10) Uani 1 1 d . . . . .
H16A H 0.1334 0.7161 0.5297 0.082 Uiso 1 1 calc GR . . . .
H16B H 0.2387 0.7404 0.4978 0.082 Uiso 1 1 calc GR . . . .
H16C H 0.1428 0.8042 0.4720 0.082 Uiso 1 1 calc GR . . . .
C42 C 0.8625(3) 0.7414(3) 1.0265(2) 0.0603(11) Uani 1 1 d . U . . .
H42A H 0.8885 0.6837 0.9999 0.090 Uiso 1 1 calc GR . . . .
H42B H 0.7911 0.7253 1.0324 0.090 Uiso 1 1 calc GR . . . .
H42C H 0.9032 0.7563 1.0782 0.090 Uiso 1 1 calc GR . . . .
C54 C 0.8661(4) 0.4089(4) 0.9474(3) 0.1003(19) Uani 1 1 d . . . . .
H54A H 0.9292 0.3746 0.9583 0.150 Uiso 1 1 calc GR . . . .
H54B H 0.8366 0.4191 0.9956 0.150 Uiso 1 1 calc GR . . . .
H54C H 0.8810 0.4743 0.9271 0.150 Uiso 1 1 calc GR . . . .
C43 C 0.8209(3) 0.9217(3) 1.0162(2) 0.0624(11) Uani 1 1 d . U . . .
H43A H 0.7490 0.9024 1.0183 0.094 Uiso 1 1 calc GR . . . .
H43B H 0.8258 0.9802 0.9850 0.094 Uiso 1 1 calc GR . . . .
H43C H 0.8568 0.9388 1.0692 0.094 Uiso 1 1 calc GR . . . .
C48 C 0.8366(3) 0.9099(3) 0.6362(2) 0.0672(11) Uani 1 1 d . U . . .
H48A H 0.7791 0.8671 0.6074 0.101 Uiso 1 1 calc GR . . . .
H48B H 0.8932 0.8684 0.6524 0.101 Uiso 1 1 calc GR . . . .
H48C H 0.8587 0.9608 0.6026 0.101 Uiso 1 1 calc GR . . . .
C55 C 0.8416(3) 0.3225(3) 0.8150(3) 0.0792(15) Uani 1 1 d . . . . .
H55A H 0.8658 0.3863 0.7964 0.119 Uiso 1 1 calc GR . . . .
H55B H 0.7925 0.2857 0.7738 0.119 Uiso 1 1 calc GR . . . .
H55C H 0.8995 0.2817 0.8289 0.119 Uiso 1 1 calc GR . . . .
N4 N 0.6468(3) 0.7973(3) 0.6754(2) 0.0871(14) Uani 1 1 d . U . . .
H4 H 0.6036 0.7459 0.6740 0.105 Uiso 1 1 d G . . . .
C24 C 0.0546(3) 0.3745(3) 0.5984(3) 0.0698(13) Uani 1 1 d . . . . .
H24A H 0.0623 0.3836 0.5439 0.105 Uiso 1 1 calc GR . . . .
H24B H 0.0685 0.4395 0.6289 0.105 Uiso 1 1 calc GR . . . .
H24C H -0.0151 0.3480 0.6011 0.105 Uiso 1 1 calc GR . . . .
C47 C 0.7110(4) 1.0205(3) 0.6839(3) 0.0852(15) Uani 1 1 d . U . . .
H47A H 0.6913 1.0553 0.7302 0.128 Uiso 1 1 calc GR . . . .
H47B H 0.6544 0.9738 0.6585 0.128 Uiso 1 1 calc GR . . . .
H47C H 0.7277 1.0701 0.6475 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.1096(3) 0.2814(4) 0.7142(3) 0.0857(15) Uani 1 1 d . . . . .
H23A H 0.1519 0.2288 0.7350 0.128 Uiso 1 1 calc GR . . . .
H23B H 0.0374 0.2597 0.7127 0.128 Uiso 1 1 calc GR . . . .
H23C H 0.1261 0.3438 0.7478 0.128 Uiso 1 1 calc GR . . . .
C56 C 0.7606(4) 0.2436(4) 0.9169(4) 0.112(2) Uani 1 1 d . . . . .
H56A H 0.7075 0.2067 0.8788 0.168 Uiso 1 1 calc GR . . . .
H56B H 0.7347 0.2552 0.9665 0.168 Uiso 1 1 calc GR . . . .
H56C H 0.8206 0.2041 0.9249 0.168 Uiso 1 1 calc GR . . . .
C46 C 0.8940(5) 1.0361(4) 0.7456(3) 0.105(2) Uani 1 1 d . U . . .
H46A H 0.9536 0.9984 0.7617 0.158 Uiso 1 1 calc GR . . . .
H46B H 0.8754 1.0732 0.7913 0.158 Uiso 1 1 calc GR . . . .
H46C H 0.9103 1.0837 0.7075 0.158 Uiso 1 1 calc GR . . . .
C8 C 0.2699(2) 0.4397(2) 0.67476(17) 0.0300(6) Uani 1 1 d . . . . .
H8 H 0.2219 0.4763 0.6984 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3162(2) 0.2970(2) 0.60428(18) 0.0343(7) Uani 1 1 d . . . . .
C22 C 0.1111(3) 0.2026(3) 0.5804(3) 0.0862(17) Uani 1 1 d . . . . .
H22A H 0.1581 0.1536 0.6012 0.129 Uiso 1 1 calc GR . . . .
H22B H 0.1224 0.2157 0.5273 0.129 Uiso 1 1 calc GR . . . .
H22C H 0.0407 0.1755 0.5795 0.129 Uiso 1 1 calc GR . . . .
F3A F 0.9145(14) 0.2342(9) 0.2102(8) 0.183(9) Uani 0.489(9) 1 d . U P A 1
F4A F 1.0964(9) 0.3039(9) 0.2688(5) 0.122(4) Uani 0.489(9) 1 d . U P A 1
F6A F 0.8625(8) 0.4249(13) 0.2080(5) 0.162(6) Uani 0.489(9) 1 d . U P A 1
O1 O 0.2465(3) 0.5154(3) 0.3820(2) 0.1037(13) Uani 1 1 d . . . . .
H1 H 0.1978 0.5093 0.3450 0.155 Uiso 1 1 calc GR . . B 1
C57 C 0.2237(5) 0.4598(5) 0.4395(4) 0.119(2) Uani 1 1 d . . . . .
H57A H 0.2205 0.3882 0.4221 0.179 Uiso 1 1 calc GR . . . .
H57B H 0.1576 0.4767 0.4533 0.179 Uiso 1 1 calc GR . . . .
H57C H 0.2765 0.4737 0.4852 0.179 Uiso 1 1 calc GR . . . .
F5B F 0.9360(12) 0.4941(5) 0.2106(7) 0.148(5) Uani 0.511(9) 1 d . U P A 2
F6B F 0.8293(6) 0.3272(10) 0.1785(6) 0.146(4) Uani 0.511(9) 1 d . U P A 2
F5A F 1.0479(9) 0.4814(5) 0.2671(5) 0.106(4) Uani 0.489(9) 1 d . U P A 1
H3B H 0.578(3) 0.4675(15) 0.6257(12) 0.045(12) Uiso 1 1 d . . . C 1
H3A H 0.546(3) 0.548(3) 0.666(2) 0.053(11) Uiso 1 1 d . . . . .
F4B F 1.0931(6) 0.4053(15) 0.2598(4) 0.175(8) Uani 0.511(9) 1 d . U P A 2
F3B F 0.9871(13) 0.2320(8) 0.2268(7) 0.151(7) Uani 0.511(9) 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
Sb1 F2 1.849(3) . ?
Sb1 F1 1.867(3) . ?
Sb1 F3A 1.784(9) . ?
Sb1 F4A 1.960(7) . ?
Sb1 F6A 1.699(6) . ?
Sb1 F5B 1.884(7) . ?
Sb1 F6B 1.936(7) . ?
Sb1 F5A 1.902(7) . ?
Sb1 F4B 1.722(6) . ?
Sb1 F3B 1.748(8) . ?
N6 N2 1.379(3) . ?
N6 N1 1.308(3) . ?
N6 C36 1.451(3) . ?
N2 C7 1.448(3) . ?
N2 C2 1.355(3) . ?
N1 C1 1.352(3) . ?
N3 C12 1.360(4) . ?
N3 H3B 0.71(3) . ?
N3 H3A 0.91(4) . ?
C1 C2 1.405(4) . ?
C1 C6 1.427(4) . ?
N5 C35 1.409(4) . ?
N5 C30 1.288(4) . ?
C35 C36 1.408(4) . ?
C35 C40 1.385(4) . ?
C12 C7 1.405(4) . ?
C12 C11 1.421(4) . ?
C36 C37 1.391(4) . ?
C32 C31 1.337(4) . ?
C32 C33 1.460(4) . ?
C32 C41 1.528(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.440(4) . ?
C37 C49 1.542(4) . ?
C37 C38 1.401(4) . ?
C7 C8 1.384(4) . ?
C2 C3 1.394(4) . ?
C6 C5 1.368(4) . ?
C6 C17 1.526(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.394(4) . ?
C9 C21 1.544(4) . ?
C9 C8 1.387(4) . ?
C9 C10 1.393(4) . ?
C4 C5 1.435(4) . ?
C4 C3 1.370(4) . ?
C4 C13 1.527(4) . ?
C5 H5 0.9500 . ?
C34 C33 1.337(5) . ?
C34 C29 1.470(4) . ?
C34 C45 1.535(4) . ?
C11 C25 1.539(4) . ?
C11 C10 1.388(4) . ?
C30 C29 1.520(4) . ?
C3 H3 0.9500 . ?
C33 H33 0.9500 . ?
C25 C28 1.540(4) . ?
C25 C27 1.535(5) . ?
C25 C26 1.540(5) . ?
C49 C50 1.535(4) . ?
C49 C51 1.530(4) . ?
C49 C52 1.546(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C39 C53 1.532(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C17 C18 1.536(4) . ?
C17 C20 1.534(5) . ?
C17 C19 1.528(5) . ?
C41 C44 1.534(4) . ?
C41 C42 1.527(5) . ?
C41 C43 1.540(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C53 C54 1.533(6) . ?
C53 C55 1.527(6) . ?
C53 C56 1.516(6) . ?
C29 N4 1.266(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 C24 1.534(5) . ?
C21 C23 1.526(6) . ?
C21 C22 1.518(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C45 C48 1.523(5) . ?
C45 C47 1.519(6) . ?
C45 C46 1.546(6) . ?
C13 C15 1.535(5) . ?
C13 C14 1.541(5) . ?
C13 C16 1.526(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N4 H4 0.8627 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C8 H8 0.9500 . ?
C10 H10 0.91(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C57 1.337(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
F2 Sb1 F1 177.62(15) . . ?
F2 Sb1 F4A 91.6(3) . . ?
F2 Sb1 F5B 84.1(3) . . ?
F2 Sb1 F6B 89.1(3) . . ?
F2 Sb1 F5A 94.7(3) . . ?
F1 Sb1 F4A 87.3(3) . . ?
F1 Sb1 F5B 95.1(3) . . ?
F1 Sb1 F6B 93.1(3) . . ?
F1 Sb1 F5A 83.1(3) . . ?
F3A Sb1 F2 93.5(4) . . ?
F3A Sb1 F1 88.5(4) . . ?
F3A Sb1 F4A 86.8(6) . . ?
F3A Sb1 F5A 164.9(7) . . ?
F6A Sb1 F2 97.1(4) . . ?
F6A Sb1 F1 83.7(4) . . ?
F6A Sb1 F3A 100.4(8) . . ?
F6A Sb1 F4A 168.3(4) . . ?
F6A Sb1 F5A 91.1(6) . . ?
F5B Sb1 F6B 83.7(5) . . ?
F5A Sb1 F4A 80.3(5) . . ?
F4B Sb1 F2 84.9(3) . . ?
F4B Sb1 F1 92.9(3) . . ?
F4B Sb1 F5B 89.0(7) . . ?
F4B Sb1 F6B 171.0(5) . . ?
F4B Sb1 F3B 97.9(7) . . ?
F3B Sb1 F2 89.9(3) . . ?
F3B Sb1 F1 91.2(3) . . ?
F3B Sb1 F5B 170.4(6) . . ?
F3B Sb1 F6B 88.8(6) . . ?
N2 N6 C36 123.1(2) . . ?
N1 N6 N2 112.0(2) . . ?
N1 N6 C36 120.5(2) . . ?
N6 N2 C7 123.6(2) . . ?
C2 N2 N6 106.2(2) . . ?
C2 N2 C7 128.9(2) . . ?
N6 N1 C1 106.3(2) . . ?
C12 N3 H3B 128(2) . . ?
C12 N3 H3A 117(2) . . ?
H3B N3 H3A 113(3) . . ?
N1 C1 C2 109.3(2) . . ?
N1 C1 C6 129.4(3) . . ?
C2 C1 C6 121.2(3) . . ?
C30 N5 C35 120.7(2) . . ?
C36 C35 N5 118.5(2) . . ?
C40 C35 N5 121.5(3) . . ?
C40 C35 C36 119.6(3) . . ?
N3 C12 C7 119.7(3) . . ?
N3 C12 C11 123.9(3) . . ?
C7 C12 C11 116.3(2) . . ?
C35 C36 N6 112.5(2) . . ?
C37 C36 N6 125.1(2) . . ?
C37 C36 C35 122.4(2) . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 C41 122.9(3) . . ?
C33 C32 C41 117.7(3) . . ?
C32 C31 H31 119.4 . . ?
C32 C31 C30 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C36 C37 C49 127.7(2) . . ?
C36 C37 C38 115.0(2) . . ?
C38 C37 C49 117.3(2) . . ?
C12 C7 N2 118.9(2) . . ?
C8 C7 N2 117.1(2) . . ?
C8 C7 C12 124.0(2) . . ?
N2 C2 C1 106.0(2) . . ?
N2 C2 C3 130.5(3) . . ?
C3 C2 C1 123.4(2) . . ?
C1 C6 C17 121.9(3) . . ?
C5 C6 C1 113.6(3) . . ?
C5 C6 C17 124.5(3) . . ?
C35 C40 H40 119.9 . . ?
C35 C40 C39 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C8 C9 C21 120.3(3) . . ?
C8 C9 C10 116.3(3) . . ?
C10 C9 C21 123.4(3) . . ?
C5 C4 C13 117.6(3) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 C13 122.4(3) . . ?
C6 C5 C4 125.4(3) . . ?
C6 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
C33 C34 C29 117.0(3) . . ?
C33 C34 C45 123.2(3) . . ?
C29 C34 C45 119.9(3) . . ?
C12 C11 C25 121.5(3) . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C25 120.9(3) . . ?
N5 C30 C31 126.2(3) . . ?
N5 C30 C29 115.6(3) . . ?
C31 C30 C29 118.1(3) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 C2 116.3(3) . . ?
C4 C3 H3 121.9 . . ?
C32 C33 H33 117.2 . . ?
C34 C33 C32 125.6(3) . . ?
C34 C33 H33 117.2 . . ?
C11 C25 C28 111.7(3) . . ?
C11 C25 C26 109.9(3) . . ?
C28 C25 C26 106.5(3) . . ?
C27 C25 C11 110.5(3) . . ?
C27 C25 C28 106.7(3) . . ?
C27 C25 C26 111.3(3) . . ?
C37 C49 C52 109.0(2) . . ?
C50 C49 C37 107.7(2) . . ?
C50 C49 C52 108.8(3) . . ?
C51 C49 C37 114.8(2) . . ?
C51 C49 C50 110.0(3) . . ?
C51 C49 C52 106.3(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C38 H38 117.6 . . ?
C39 C38 C37 124.8(3) . . ?
C39 C38 H38 117.6 . . ?
C40 C39 C53 119.2(3) . . ?
C38 C39 C40 117.8(3) . . ?
C38 C39 C53 122.9(3) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C6 C17 C18 111.4(3) . . ?
C6 C17 C20 108.2(3) . . ?
C6 C17 C19 109.8(3) . . ?
C20 C17 C18 108.4(3) . . ?
C19 C17 C18 108.4(3) . . ?
C19 C17 C20 110.6(3) . . ?
C32 C41 C44 110.2(3) . . ?
C32 C41 C43 107.2(3) . . ?
C44 C41 C43 110.0(3) . . ?
C42 C41 C32 112.0(3) . . ?
C42 C41 C44 107.5(3) . . ?
C42 C41 C43 109.9(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C39 C53 C54 107.6(3) . . ?
C55 C53 C39 109.9(3) . . ?
C55 C53 C54 108.0(4) . . ?
C56 C53 C39 112.1(3) . . ?
C56 C53 C54 111.5(4) . . ?
C56 C53 C55 107.6(4) . . ?
C34 C29 C30 118.1(3) . . ?
N4 C29 C34 120.7(3) . . ?
N4 C29 C30 121.2(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C21 C9 109.7(3) . . ?
C23 C21 C9 109.3(3) . . ?
C23 C21 C24 107.7(4) . . ?
C22 C21 C9 111.8(3) . . ?
C22 C21 C24 108.2(3) . . ?
C22 C21 C23 110.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C45 C46 110.1(3) . . ?
C48 C45 C34 110.0(3) . . ?
C48 C45 C46 106.5(4) . . ?
C47 C45 C34 110.9(3) . . ?
C47 C45 C48 109.8(4) . . ?
C47 C45 C46 109.4(4) . . ?
C4 C13 C15 108.7(3) . . ?
C4 C13 C14 109.4(3) . . ?
C15 C13 C14 109.3(3) . . ?
C16 C13 C4 112.0(3) . . ?
C16 C13 C15 108.6(3) . . ?
C16 C13 C14 108.8(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 N4 H4 106.3 . . ?
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 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C10 H10 118(2) . . ?
C11 C10 C9 125.6(3) . . ?
C11 C10 H10 117(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C57 O1 H1 109.5 . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
O1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 N5 0.86 2.24 2.738(4) 116.8 .
O1 H1 F5A 0.84 2.24 3.061(13) 167.1 1_455
N3 H3A N5 0.91(4) 2.21(4) 3.016(4) 146(3) .

_shelx_SHELXL_version_number     2014/7
_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_sadnico
_database_code_depnum_ccdc_archive 'CCDC 1578916'
_audit_update_record             
;
2017-10-09 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H80 N6 O, C2 H4 O2'
_chemical_formula_sum            'C58 H84 N6 O3'
_chemical_formula_weight         913.31
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.004(3)
_cell_length_b                   15.758(3)
_cell_length_c                   25.923(5)
_cell_angle_alpha                101.99(3)
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                107.23(3)
_cell_volume                     5641(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    81884
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.397
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.809312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1144 before and 0.0274 after correction.
The Ratio of minimum to maximum transmission is 0.8093.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81884
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.397
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Enraf Nonius kappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    ?
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13891
_reflns_number_total             19429
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         19429
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.043
_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)+(0.0524P)²+2.9515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C25-C27B
 1.5 with sigma of 0.02
 C28B-C25
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C51B, C51A, C52B, C52A, C50B, C50A, C79A, C77, C80A, C78A, C105, C107, C117,
 C106, C116, C108, C118, C109, C112, C111, C110, C99, C97, C100, C98, C81, C83,
 C84, C82, C17, C19, C20, C18, C71, C70, C69, C72, C101, C102, C103, C104, C73,
 C75, C74, C76, C41, C42, C44, C43, C49, C55, C53, C54, C56, C22, C21, C24, C23,
  C13, C15, C16, C1A, C48, C45, C47, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C80B, C78A, C78B, C79A, C79B, C80A, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C78B, C78A, C80B, C80A, C79B, C79A, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C27A, C28A, C26A, C26B, C28B, C27B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C52B \\sim C51A \\sim C51B \\sim C50A \\sim C50B \\sim C52A \\sim C82 \\sim C83
\\sim C84 \\sim C81 \\sim C80A \\sim C77 \\sim C79A \\sim C78A \\sim C46 \\sim
C48 \\sim C47 \\sim C45 \\sim C1A \\sim C15 \\sim C16 \\sim C13 \\sim C17 \\sim
C18 \\sim C20 \\sim C19 \\sim C24 \\sim C21 \\sim C23 \\sim C22 \\sim C56 \\sim
C53 \\sim C55 \\sim C54 \\sim C42 \\sim C43 \\sim C44 \\sim C98 \\sim C97 \\sim
C41 \\sim C49 \\sim C99 \\sim C100 \\sim C74 \\sim C76 \\sim C73 \\sim C75
\\sim C109 \\sim C111 \\sim C112 \\sim C110 \\sim C105 \\sim C107 \\sim C117
\\sim C106 \\sim C116 \\sim C108 \\sim C118 \\sim C102 \\sim C101 \\sim C104
\\sim C103 \\sim C71 \\sim C72 \\sim C69 \\sim C70: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C80B \\sim C78A \\sim C78B \\sim C79A \\sim C79B \\sim C80A \\sim C77: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C78B \\sim C78A \\sim C80B \\sim C80A \\sim C79B \\sim C79A \\sim C77: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C27A \\sim C28A \\sim C26A \\sim C26B \\sim C28B \\sim C27B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C78A) = Uanis(C79B)
Uanis(C80B) = Uanis(C79A)
Uanis(C78B) = Uanis(C80A)
Uanis(C27B) = Uanis(C27A)
5. Others
 Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C78B)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=Sof(C80B)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(1)
 Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79A)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(1)
 Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C51B)=Sof(H51D)=Sof(H51E)=
 Sof(H51F)=Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C50A)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(2)
 Sof(C118)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C117)=Sof(H11M)=Sof(H11N)=
 Sof(H11O)=Sof(C116)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=1-FVAR(3)
 Sof(C108)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C106)=Sof(H10P)=Sof(H10Q)=
 Sof(H10R)=Sof(C107)=Sof(H10S)=Sof(H10T)=Sof(H10U)=FVAR(3)
 Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(4)
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C92(H92), C66(H66), C64(H64), C36(H36), C8(H8), C10(H10), C59(H59), C3(H3),
 C94(H94), C31(H31), C87(H87), C61(H61), C89(H89), C38(H38), C33(H33), C5(H5)
6.b Idealised Me refined with riding coordinates:
 C79B(H79D,H79E,H79F)
6.c Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C47(H47A,H47B,H47C), C18(H18A,H18B,H18C), C84(H84A,H84B,
 H84C), C82(H82A,H82B,H82C), C48(H48A,H48B,H48C), C110(H11A,H11B,H11C),
 C16(H16A,H16B,H16C), C112(H11D,H11E,H11F), C103(H10A,H10B,H10C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C111(H11G,H11H,H11I), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C46(H46A,H46B,H46C), C15(H15A,H15B,H15C), C27A(H27A,H27B,
 H27C), C99(H99A,H99B,H99C), C104(H10D,H10E,H10F), C19(H19A,H19B,H19C),
 C42(H42A,H42B,H42C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C22(H22A,H22B,
 H22C), C102(H10G,H10H,H10I), C14(H14A,H14B,H14C), C1A(H1AA,H1AB,H1AC),
 C54(H54A,H54B,H54C), C114(H11S,H11T,H11U), C28A(H28A,H28B,H28C), C55(H55A,H55B,
 H55C), C23(H23A,H23B,H23C), C44(H44A,H44B,H44C), C78A(H78A,H78B,H78C),
 C79A(H79A,H79B,H79C), C80A(H80A,H80B,H80C), C26A(H26A,H26B,H26C), C70(H70A,
 H70B,H70C), C100(H10J,H10K,H10L), C43(H43A,H43B,H43C), C56(H56A,H56B,H56C),
 C71(H71A,H71B,H71C), C51A(H51A,H51B,H51C), C98(H98A,H98B,H98C), C50A(H50A,H50B,
 H50C), C52A(H52A,H52B,H52C), C108(H10M,H10N,H10O), C106(H10P,H10Q,H10R),
 C107(H10S,H10T,H10U), C118(H11J,H11K,H11L), C117(H11M,H11N,H11O), C116(H11P,
 H11Q,H11R), C52B(H52D,H52E,H52F), C51B(H51D,H51E,H51F), C50B(H50D,H50E,H50F),
 C78B(H78D,H78E,H78F), C80B(H80D,H80E,H80F), C26B(H26D,H26E,H26F), C28B(H28D,
 H28E,H28F), C27B(H27D,H27E,H27F)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O3(H3A)
;
_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
N9 N 0.39700(10) -0.00335(10) 0.21308(6) 0.0282(3) Uani 1 1 d . . . . .
N12 N 0.42521(11) 0.18155(12) 0.27737(6) 0.0383(4) Uani 1 1 d . . . . .
N4 N 0.06449(11) 0.53204(11) 0.79500(6) 0.0327(4) Uani 1 1 d . . . . .
N11 N 0.49278(10) 0.02906(10) 0.23158(6) 0.0278(3) Uani 1 1 d . . . . .
N8 N 0.33232(11) 0.13426(11) 0.25426(6) 0.0315(4) Uani 1 1 d . . . . .
N7 N 0.42973(12) 0.20900(12) 0.32855(6) 0.0384(4) Uani 1 1 d . . . . .
N2 N 0.12671(11) 0.37103(11) 0.76166(6) 0.0315(4) Uani 1 1 d . . . . .
N10 N 0.34842(11) -0.04663(10) 0.24479(6) 0.0299(4) Uani 1 1 d . . . . .
N3 N 0.05794(11) 0.50575(11) 0.74277(6) 0.0312(4) Uani 1 1 d . . . . .
C29 C -0.02558(13) 0.51202(12) 0.80419(7) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.00162(11) 0.27355(12) 0.77632(6) 0.0386(4) Uani 1 1 d . . . . .
N5 N -0.03412(11) 0.46439(11) 0.71688(6) 0.0303(4) Uani 1 1 d . . . . .
C67 C 0.33246(13) -0.00667(13) 0.11921(7) 0.0289(4) Uani 1 1 d . . . . .
C92 C 0.55163(13) 0.15123(12) 0.18695(7) 0.0280(4) Uani 1 1 d . . . . .
H92 H 0.5042 0.1759 0.1982 0.034 Uiso 1 1 calc R . . . .
C30 C -0.08822(13) 0.46913(13) 0.75540(7) 0.0311(4) Uani 1 1 d . . . . .
N6 N 0.03401(11) 0.31863(12) 0.74205(6) 0.0399(4) Uani 1 1 d . . . . .
C86 C 0.50445(13) -0.00035(12) 0.27664(7) 0.0283(4) Uani 1 1 d . . . . .
C58 C 0.27607(13) 0.13269(13) 0.29281(7) 0.0294(4) Uani 1 1 d . . . . .
C66 C 0.27952(14) 0.03226(14) 0.08926(7) 0.0337(4) Uani 1 1 d . . . . .
H66 H 0.2701 0.0122 0.0514 0.040 Uiso 1 1 calc R . . . .
C35 C -0.06370(13) 0.42597(13) 0.66000(7) 0.0308(4) Uani 1 1 d . . . . .
C63 C 0.31024(13) 0.09644(13) 0.19757(7) 0.0299(4) Uani 1 1 d . . . . .
C68 C 0.34779(13) 0.02877(13) 0.17438(7) 0.0281(4) Uani 1 1 d . . . . .
C64 C 0.25538(13) 0.12937(13) 0.16646(7) 0.0329(4) Uani 1 1 d . . . . .
H64 H 0.2282 0.1733 0.1827 0.039 Uiso 1 1 calc R . . . .
C1 C 0.07273(13) 0.29583(13) 0.81961(7) 0.0302(4) Uani 1 1 d . . . . .
C57 C 0.33958(13) 0.18064(13) 0.34024(7) 0.0311(4) Uani 1 1 d . . . . .
C36 C -0.02390(13) 0.36356(13) 0.63388(7) 0.0316(4) Uani 1 1 d . . . . .
H36 H 0.0223 0.3470 0.6536 0.038 Uiso 1 1 calc R . . . .
C8 C 0.25566(13) 0.41939(13) 0.71367(7) 0.0315(4) Uani 1 1 d . . . . .
H8 H 0.2794 0.3736 0.7224 0.038 Uiso 1 1 calc R . . . .
C10 C 0.26733(14) 0.54460(13) 0.67398(7) 0.0341(4) Uani 1 1 d . . . . .
H10 H 0.2999 0.5835 0.6536 0.041 Uiso 1 1 calc R . . . .
C59 C 0.17927(14) 0.09531(14) 0.29075(8) 0.0352(5) Uani 1 1 d . . . . .
H59 H 0.1377 0.0625 0.2579 0.042 Uiso 1 1 calc R . . . .
C3 C 0.23853(13) 0.39388(13) 0.84708(7) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.2933 0.4356 0.8399 0.039 Uiso 1 1 calc R . . . .
C7 C 0.17618(13) 0.43152(13) 0.73194(7) 0.0289(4) Uani 1 1 d . . . . .
C91 C 0.56102(13) 0.07461(12) 0.20263(7) 0.0277(4) Uani 1 1 d . . . . .
C85 C 0.41321(13) -0.04776(12) 0.28419(7) 0.0289(4) Uani 1 1 d . . . . .
C60 C 0.14622(14) 0.10793(14) 0.33858(8) 0.0367(5) Uani 1 1 d . . . . .
C95 C 0.69295(13) 0.07702(13) 0.15657(7) 0.0317(4) Uani 1 1 d . . . . .
C94 C 0.67992(14) 0.15175(13) 0.14089(7) 0.0328(4) Uani 1 1 d . . . . .
H94 H 0.7210 0.1783 0.1187 0.039 Uiso 1 1 calc R . . . .
C90 C 0.39966(13) -0.08668(13) 0.32937(7) 0.0311(4) Uani 1 1 d . . . . .
C12 C 0.14142(13) 0.50033(13) 0.72067(7) 0.0287(4) Uani 1 1 d . . . . .
C34 C -0.05915(14) 0.52703(13) 0.85382(8) 0.0330(4) Uani 1 1 d . . . . .
C40 C -0.13311(14) 0.45462(14) 0.63381(8) 0.0355(5) Uani 1 1 d . . . . .
C31 C -0.18681(13) 0.43768(13) 0.75207(8) 0.0355(5) Uani 1 1 d . . . . .
H31 H -0.2282 0.4085 0.7187 0.043 Uiso 1 1 calc R . . . .
C6 C 0.07077(14) 0.26654(13) 0.86767(7) 0.0321(4) Uani 1 1 d . . . . .
C96 C 0.63183(13) 0.03467(13) 0.18992(7) 0.0303(4) Uani 1 1 d . . . . .
C81 C 0.36948(14) -0.08035(13) 0.08785(7) 0.0328(4) Uani 1 1 d . U . . .
C93 C 0.61073(13) 0.19141(12) 0.15519(7) 0.0296(4) Uani 1 1 d . . . . .
C88 C 0.57510(14) -0.02159(14) 0.35589(8) 0.0362(5) Uani 1 1 d . . . . .
C87 C 0.58695(14) 0.01463(13) 0.31235(7) 0.0329(4) Uani 1 1 d . . . . .
H87 H 0.6477 0.0480 0.3068 0.040 Uiso 1 1 calc R . . . .
C2 C 0.15350(13) 0.35817(12) 0.81077(7) 0.0286(4) Uani 1 1 d . . . . .
C61 C 0.21154(14) 0.15785(14) 0.38664(8) 0.0373(5) Uani 1 1 d . . . . .
H61 H 0.1866 0.1667 0.4189 0.045 Uiso 1 1 calc R . . . .
C45 C 0.00819(14) 0.57541(14) 0.90677(8) 0.0375(5) Uani 1 1 d . U . . .
C17 C -0.02039(14) 0.20159(14) 0.87764(8) 0.0377(5) Uani 1 1 d . U . . .
C32 C -0.22044(14) 0.45110(14) 0.79915(8) 0.0369(5) Uani 1 1 d . . . . .
C89 C 0.48171(14) -0.07176(14) 0.36250(8) 0.0370(5) Uani 1 1 d . . . . .
H89 H 0.4769 -0.0968 0.3928 0.044 Uiso 1 1 calc R . . . .
C38 C -0.12247(15) 0.35001(16) 0.55363(8) 0.0436(5) Uani 1 1 d . . . . .
H38 H -0.1430 0.3231 0.5163 0.052 Uiso 1 1 calc R . . . .
C62 C 0.30756(14) 0.19410(13) 0.38997(7) 0.0337(4) Uani 1 1 d . . . . .
C11 C 0.18930(14) 0.56245(13) 0.69322(7) 0.0318(4) Uani 1 1 d . . . . .
C33 C -0.15527(14) 0.49559(14) 0.84861(8) 0.0366(5) Uani 1 1 d . . . . .
H33 H -0.1815 0.5038 0.8804 0.044 Uiso 1 1 calc R . . . .
C65 C 0.24003(14) 0.09788(14) 0.11098(7) 0.0340(4) Uani 1 1 d . . . . .
C9 C 0.30115(13) 0.47481(13) 0.68226(7) 0.0311(4) Uani 1 1 d . . . . .
C37 C -0.05107(14) 0.32565(14) 0.57973(8) 0.0372(5) Uani 1 1 d . . . . .
O6 O 0.61414(12) -0.31956(11) 0.21748(7) 0.0591(5) Uani 1 1 d . . . . .
C5 C 0.15523(14) 0.30314(13) 0.90303(8) 0.0362(5) Uani 1 1 d . . . . .
H5 H 0.1577 0.2855 0.9359 0.043 Uiso 1 1 calc R . . . .
C4 C 0.23895(14) 0.36537(13) 0.89396(8) 0.0344(4) Uani 1 1 d . . . . .
O5 O 0.57785(12) -0.20536(12) 0.19585(9) 0.0765(6) Uani 1 1 d . . . . .
H5A H 0.6028 -0.1483 0.2012 0.115 Uiso 1 1 calc GR . . . .
C69 C 0.04067(15) 0.07303(17) 0.34164(9) 0.0482(6) Uani 1 1 d . U . . .
C21 C 0.38728(14) 0.46173(14) 0.65862(8) 0.0391(5) Uani 1 1 d . U . . .
C83 C 0.45169(16) -0.03196(15) 0.06221(9) 0.0446(5) Uani 1 1 d . U . . .
H83A H 0.4291 0.0003 0.0380 0.067 Uiso 1 1 calc GR . . . .
H83B H 0.4760 -0.0776 0.0420 0.067 Uiso 1 1 calc GR . . . .
H83C H 0.5024 0.0123 0.0903 0.067 Uiso 1 1 calc GR . . . .
C101 C 0.30133(14) -0.13442(14) 0.34075(8) 0.0366(5) Uani 1 1 d . U . . .
C25 C 0.16489(16) 0.64730(15) 0.68355(8) 0.0407(5) Uani 1 1 d D U . . .
C77 C 0.18167(16) 0.13698(16) 0.07634(8) 0.0450(5) Uani 1 1 d . U . . .
C105 C 0.59916(14) 0.27333(13) 0.13536(8) 0.0342(4) Uani 1 1 d . U . . .
C074 C 0.63761(16) -0.23898(15) 0.21769(9) 0.0431(5) Uani 1 1 d . . . . .
C13 C 0.32750(15) 0.40056(15) 0.93753(8) 0.0429(5) Uani 1 1 d . U . . .
C39 C -0.16499(15) 0.40988(15) 0.57789(8) 0.0399(5) Uani 1 1 d . . . . .
O3 O -0.09148(14) 0.65150(14) 0.73261(9) 0.0858(6) Uani 1 1 d . . . . .
H3A H -0.1193 0.6043 0.7078 0.129 Uiso 1 1 calc GR . . . .
C73 C 0.37641(16) 0.24504(15) 0.44231(8) 0.0441(5) Uani 1 1 d . U . . .
C47 C 0.05938(17) 0.67466(15) 0.90508(9) 0.0512(6) Uani 1 1 d . U . . .
H47A H 0.0126 0.7055 0.8995 0.077 Uiso 1 1 calc GR . . . .
H47B H 0.0956 0.6744 0.8756 0.077 Uiso 1 1 calc GR . . . .
H47C H 0.1025 0.7074 0.9390 0.077 Uiso 1 1 calc GR . . . .
C18 C -0.00760(17) 0.17970(16) 0.93206(9) 0.0522(6) Uani 1 1 d . U . . .
H18A H 0.0117 0.2366 0.9605 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.0413 0.1502 0.9337 0.078 Uiso 1 1 calc GR . . . .
H18C H -0.0676 0.1382 0.9369 0.078 Uiso 1 1 calc GR . . . .
C41 C -0.32626(15) 0.41920(16) 0.80181(9) 0.0468(5) Uani 1 1 d . U . . .
C84 C 0.29094(16) -0.14823(15) 0.04259(8) 0.0449(5) Uani 1 1 d . U . . .
H84A H 0.2353 -0.1758 0.0577 0.067 Uiso 1 1 calc GR . . . .
H84B H 0.3139 -0.1965 0.0243 0.067 Uiso 1 1 calc GR . . . .
H84C H 0.2736 -0.1156 0.0170 0.067 Uiso 1 1 calc GR . . . .
C109 C 0.77007(15) 0.03743(14) 0.13871(9) 0.0398(5) Uani 1 1 d . U . . .
C82 C 0.40252(17) -0.13734(15) 0.12193(8) 0.0456(5) Uani 1 1 d . U . . .
H82A H 0.4600 -0.0984 0.1473 0.068 Uiso 1 1 calc GR . . . .
H82B H 0.4161 -0.1879 0.0987 0.068 Uiso 1 1 calc GR . . . .
H82C H 0.3526 -0.1623 0.1416 0.068 Uiso 1 1 calc GR . . . .
C48 C 0.08075(16) 0.52683(17) 0.91542(8) 0.0480(6) Uani 1 1 d . U . . .
H48A H 0.1183 0.5281 0.8866 0.072 Uiso 1 1 calc GR . . . .
H48B H 0.0477 0.4630 0.9153 0.072 Uiso 1 1 calc GR . . . .
H48C H 0.1227 0.5582 0.9499 0.072 Uiso 1 1 calc GR . . . .
C110 C 0.72448(18) -0.06335(15) 0.10773(10) 0.0541(6) Uani 1 1 d . U . . .
H11A H 0.6893 -0.0983 0.1306 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.7740 -0.0887 0.0970 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.6811 -0.0674 0.0758 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.41202(16) 0.46320(18) 0.92076(11) 0.0617(7) Uani 1 1 d . U . . .
H16A H 0.3972 0.5169 0.9142 0.092 Uiso 1 1 calc GR . . . .
H16B H 0.4261 0.4298 0.8880 0.092 Uiso 1 1 calc GR . . . .
H16C H 0.4672 0.4832 0.9493 0.092 Uiso 1 1 calc GR . . . .
C112 C 0.82589(18) 0.08836(17) 0.10191(11) 0.0588(7) Uani 1 1 d . U . . .
H11D H 0.7827 0.0838 0.0697 0.088 Uiso 1 1 calc GR . . . .
H11E H 0.8742 0.0609 0.0916 0.088 Uiso 1 1 calc GR . . . .
H11F H 0.8566 0.1531 0.1207 0.088 Uiso 1 1 calc GR . . . .
C49 C -0.00585(16) 0.25904(17) 0.54968(9) 0.0498(6) Uani 1 1 d . U . . .
C103 C 0.23346(17) -0.19501(18) 0.28970(10) 0.0591(7) Uani 1 1 d . U . . .
H10A H 0.2210 -0.1565 0.2665 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.1738 -0.2292 0.2990 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.2620 -0.2382 0.2708 0.089 Uiso 1 1 calc GR . . . .
C20 C -0.09791(16) 0.24630(18) 0.87534(10) 0.0558(6) Uani 1 1 d . U . . .
H20A H -0.1037 0.2644 0.8415 0.084 Uiso 1 1 calc GR . . . .
H20B H -0.0814 0.3007 0.9053 0.084 Uiso 1 1 calc GR . . . .
H20C H -0.1584 0.2025 0.8777 0.084 Uiso 1 1 calc GR . . . .
C24 C 0.39047(18) 0.36486(17) 0.65376(10) 0.0567(6) Uani 1 1 d . U . . .
H24A H 0.3318 0.3206 0.6317 0.085 Uiso 1 1 calc GR . . . .
H24B H 0.3971 0.3534 0.6895 0.085 Uiso 1 1 calc GR . . . .
H24C H 0.4446 0.3581 0.6370 0.085 Uiso 1 1 calc GR . . . .
C111 C 0.84076(17) 0.04553(18) 0.18765(10) 0.0573(6) Uani 1 1 d . U . . .
H11G H 0.8741 0.1105 0.2050 0.086 Uiso 1 1 calc GR . . . .
H11H H 0.8867 0.0155 0.1764 0.086 Uiso 1 1 calc GR . . . .
H11I H 0.8068 0.0158 0.2129 0.086 Uiso 1 1 calc GR . . . .
C75 C 0.42752(19) 0.34328(17) 0.43955(10) 0.0622(7) Uani 1 1 d . U . . .
H75A H 0.4637 0.3419 0.4101 0.093 Uiso 1 1 calc GR . . . .
H75B H 0.4707 0.3769 0.4734 0.093 Uiso 1 1 calc GR . . . .
H75C H 0.3809 0.3740 0.4334 0.093 Uiso 1 1 calc GR . . . .
C095 C -0.15285(19) 0.69327(18) 0.74765(11) 0.0590(7) Uani 1 1 d . . . . .
C76 C 0.3249(2) 0.2490(2) 0.49044(9) 0.0665(8) Uani 1 1 d . U . . .
H76A H 0.2790 0.2812 0.4862 0.100 Uiso 1 1 calc GR . . . .
H76B H 0.3711 0.2817 0.5233 0.100 Uiso 1 1 calc GR . . . .
H76C H 0.2917 0.1865 0.4927 0.100 Uiso 1 1 calc GR . . . .
C97 C 0.65845(16) -0.01132(18) 0.39840(9) 0.0516(6) Uani 1 1 d . U . . .
C46 C -0.04533(17) 0.57741(17) 0.95407(9) 0.0533(6) Uani 1 1 d . U . . .
H46A H -0.0804 0.5145 0.9547 0.080 Uiso 1 1 calc GR . . . .
H46B H -0.0897 0.6114 0.9502 0.080 Uiso 1 1 calc GR . . . .
H46C H -0.0001 0.6077 0.9875 0.080 Uiso 1 1 calc GR . . . .
C15 C 0.35507(19) 0.31943(19) 0.94902(12) 0.0725(8) Uani 1 1 d . U . . .
H15A H 0.3690 0.2855 0.9164 0.109 Uiso 1 1 calc GR . . . .
H15B H 0.3026 0.2787 0.9610 0.109 Uiso 1 1 calc GR . . . .
H15C H 0.4113 0.3422 0.9771 0.109 Uiso 1 1 calc GR . . . .
C53 C -0.24427(18) 0.43235(19) 0.54702(9) 0.0577(6) Uani 1 1 d . U . . .
C27A C 0.0855(4) 0.6244(4) 0.6385(3) 0.0509(13) Uani 0.680(11) 1 d . U P A 1
H27A H 0.0808 0.6810 0.6303 0.076 Uiso 0.680(11) 1 calc GR . P A 1
H27B H 0.0262 0.5914 0.6486 0.076 Uiso 0.680(11) 1 calc GR . P A 1
H27C H 0.0973 0.5856 0.6069 0.076 Uiso 0.680(11) 1 calc GR . P A 1
C99 C 0.75230(16) 0.0436(2) 0.38625(10) 0.0629(7) Uani 1 1 d . U . . .
H99A H 0.7614 0.0134 0.3510 0.094 Uiso 1 1 calc GR . . . .
H99B H 0.8041 0.0471 0.4137 0.094 Uiso 1 1 calc GR . . . .
H99C H 0.7519 0.1057 0.3862 0.094 Uiso 1 1 calc GR . . . .
C104 C 0.30691(17) -0.19541(18) 0.37901(10) 0.0570(7) Uani 1 1 d . U . . .
H10D H 0.3367 -0.2403 0.3639 0.086 Uiso 1 1 calc GR . . . .
H10E H 0.2429 -0.2276 0.3840 0.086 Uiso 1 1 calc GR . . . .
H10F H 0.3447 -0.1573 0.4136 0.086 Uiso 1 1 calc GR . . . .
C19 C -0.05165(18) 0.11131(15) 0.83421(9) 0.0544(6) Uani 1 1 d . U . . .
H19A H -0.0013 0.0835 0.8346 0.082 Uiso 1 1 calc GR . . . .
H19B H -0.0644 0.1234 0.7991 0.082 Uiso 1 1 calc GR . . . .
H19C H -0.1093 0.0692 0.8411 0.082 Uiso 1 1 calc GR . . . .
C42 C -0.38712(16) 0.3729(2) 0.74632(10) 0.0630(7) Uani 1 1 d . U . . .
H42A H -0.3724 0.3175 0.7307 0.095 Uiso 1 1 calc GR . . . .
H42B H -0.3736 0.4154 0.7231 0.095 Uiso 1 1 calc GR . . . .
H42C H -0.4543 0.3563 0.7496 0.095 Uiso 1 1 calc GR . . . .
O4 O -0.12527(19) 0.75915(18) 0.78428(10) 0.1157(9) Uani 1 1 d . . . . .
C72 C 0.02457(19) 0.0325(2) 0.38995(11) 0.0670(7) Uani 1 1 d . U . . .
H72A H 0.0545 -0.0152 0.3888 0.101 Uiso 1 1 calc GR . . . .
H72B H -0.0436 0.0056 0.3891 0.101 Uiso 1 1 calc GR . . . .
H72C H 0.0525 0.0811 0.4230 0.101 Uiso 1 1 calc GR . . . .
C74 C 0.44874(19) 0.1954(2) 0.45024(10) 0.0655(7) Uani 1 1 d . U . . .
H74A H 0.4157 0.1329 0.4525 0.098 Uiso 1 1 calc GR . . . .
H74B H 0.4939 0.2287 0.4834 0.098 Uiso 1 1 calc GR . . . .
H74C H 0.4828 0.1930 0.4199 0.098 Uiso 1 1 calc GR . . . .
C22 C 0.3827(2) 0.4773(2) 0.60199(10) 0.0660(8) Uani 1 1 d . U . . .
H22A H 0.3873 0.5413 0.6039 0.099 Uiso 1 1 calc GR . . . .
H22B H 0.3225 0.4365 0.5797 0.099 Uiso 1 1 calc GR . . . .
H22C H 0.4353 0.4641 0.5862 0.099 Uiso 1 1 calc GR . . . .
C102 C 0.2617(2) -0.06047(19) 0.36622(13) 0.0757(9) Uani 1 1 d . U . . .
H10G H 0.3031 -0.0234 0.4001 0.113 Uiso 1 1 calc GR . . . .
H10H H 0.1981 -0.0893 0.3731 0.113 Uiso 1 1 calc GR . . . .
H10I H 0.2585 -0.0210 0.3419 0.113 Uiso 1 1 calc GR . . . .
C14 C 0.73442(19) -0.17524(18) 0.23984(13) 0.0752(9) Uani 1 1 d . . . . .
H14A H 0.7659 -0.2004 0.2650 0.113 Uiso 1 1 calc GR . . . .
H14B H 0.7313 -0.1157 0.2586 0.113 Uiso 1 1 calc GR . . . .
H14C H 0.7704 -0.1673 0.2106 0.113 Uiso 1 1 calc GR . . . .
C1A C 0.3053(2) 0.4543(2) 0.98843(10) 0.0790(9) Uani 1 1 d . U . . .
H1AA H 0.2524 0.4139 1.0003 0.119 Uiso 1 1 calc GR . . . .
H1AB H 0.2883 0.5064 0.9808 0.119 Uiso 1 1 calc GR . . . .
H1AC H 0.3612 0.4769 1.0167 0.119 Uiso 1 1 calc GR . . . .
C54 C -0.33285(17) 0.4133(2) 0.57344(11) 0.0643(7) Uani 1 1 d . U . . .
H54A H -0.3168 0.4502 0.6106 0.096 Uiso 1 1 calc GR . . . .
H54B H -0.3564 0.3480 0.5729 0.096 Uiso 1 1 calc GR . . . .
H54C H -0.3819 0.4295 0.5537 0.096 Uiso 1 1 calc GR . . . .
C114 C -0.24888(19) 0.65490(19) 0.71638(13) 0.0707(8) Uani 1 1 d . . . . .
H11S H -0.2686 0.5877 0.7078 0.106 Uiso 1 1 calc GR . . . .
H11T H -0.2497 0.6752 0.6831 0.106 Uiso 1 1 calc GR . . . .
H11U H -0.2926 0.6761 0.7373 0.106 Uiso 1 1 calc GR . . . .
C28A C 0.2530(5) 0.7171(5) 0.6695(3) 0.0533(16) Uani 0.680(11) 1 d . U P A 1
H28A H 0.2390 0.7735 0.6677 0.080 Uiso 0.680(11) 1 calc GR . P A 1
H28B H 0.2663 0.6896 0.6349 0.080 Uiso 0.680(11) 1 calc GR . P A 1
H28C H 0.3083 0.7317 0.6973 0.080 Uiso 0.680(11) 1 calc GR . P A 1
C55 C -0.2737(2) 0.3738(3) 0.48897(11) 0.0957(11) Uani 1 1 d . U . . .
H55A H -0.2946 0.3086 0.4889 0.143 Uiso 1 1 calc GR . . . .
H55B H -0.2196 0.3871 0.4702 0.143 Uiso 1 1 calc GR . . . .
H55C H -0.3258 0.3883 0.4709 0.143 Uiso 1 1 calc GR . . . .
C23 C 0.47642(17) 0.5310(2) 0.69436(13) 0.0771(9) Uani 1 1 d . U . . .
H23A H 0.4801 0.5205 0.7303 0.116 Uiso 1 1 calc GR . . . .
H23B H 0.4745 0.5933 0.6963 0.116 Uiso 1 1 calc GR . . . .
H23C H 0.5321 0.5241 0.6795 0.116 Uiso 1 1 calc GR . . . .
C44 C -0.34425(18) 0.3498(2) 0.83648(12) 0.0718(8) Uani 1 1 d . U . . .
H44A H -0.3097 0.3800 0.8730 0.108 Uiso 1 1 calc GR . . . .
H44B H -0.3223 0.2987 0.8213 0.108 Uiso 1 1 calc GR . . . .
H44C H -0.4122 0.3263 0.8372 0.108 Uiso 1 1 calc GR . . . .
C78A C 0.2225(2) 0.2417(2) 0.09172(13) 0.0695(9) Uani 0.921(3) 1 d . U P B 1
H78A H 0.2191 0.2650 0.1293 0.104 Uiso 0.921(3) 1 calc GR . P B 1
H78B H 0.1859 0.2666 0.0690 0.104 Uiso 0.921(3) 1 calc GR . P B 1
H78C H 0.2888 0.2607 0.0867 0.104 Uiso 0.921(3) 1 calc GR . P B 1
C79A C 0.07992(18) 0.1083(2) 0.08646(12) 0.0581(7) Uani 0.921(3) 1 d . U P B 1
H79A H 0.0534 0.0412 0.0771 0.087 Uiso 0.921(3) 1 calc GR . P B 1
H79B H 0.0419 0.1329 0.0644 0.087 Uiso 0.921(3) 1 calc GR . P B 1
H79C H 0.0790 0.1323 0.1244 0.087 Uiso 0.921(3) 1 calc GR . P B 1
C80A C 0.1838(3) 0.1037(3) 0.01700(11) 0.0981(14) Uani 0.921(3) 1 d . U P B 1
H80A H 0.2496 0.1163 0.0115 0.147 Uiso 0.921(3) 1 calc GR . P B 1
H80B H 0.1529 0.1359 -0.0036 0.147 Uiso 0.921(3) 1 calc GR . P B 1
H80C H 0.1502 0.0376 0.0050 0.147 Uiso 0.921(3) 1 calc GR . P B 1
C26A C 0.1463(5) 0.7037(4) 0.73526(18) 0.0525(14) Uani 0.680(11) 1 d . U P A 1
H26A H 0.1982 0.7154 0.7647 0.079 Uiso 0.680(11) 1 calc GR . P A 1
H26B H 0.0865 0.6693 0.7442 0.079 Uiso 0.680(11) 1 calc GR . P A 1
H26C H 0.1426 0.7623 0.7296 0.079 Uiso 0.680(11) 1 calc GR . P A 1
C70 C 0.0037(2) 0.1541(2) 0.34688(15) 0.0897(11) Uani 1 1 d . U . . .
H70A H 0.0398 0.2023 0.3788 0.135 Uiso 1 1 calc GR . . . .
H70B H -0.0634 0.1339 0.3502 0.135 Uiso 1 1 calc GR . . . .
H70C H 0.0109 0.1783 0.3151 0.135 Uiso 1 1 calc GR . . . .
C100 C 0.6444(2) 0.0375(3) 0.45316(10) 0.0941(11) Uani 1 1 d . U . . .
H10J H 0.6432 0.0990 0.4523 0.141 Uiso 1 1 calc GR . . . .
H10K H 0.6967 0.0424 0.4807 0.141 Uiso 1 1 calc GR . . . .
H10L H 0.5843 0.0022 0.4615 0.141 Uiso 1 1 calc GR . . . .
C43 C -0.35560(18) 0.5014(2) 0.82678(12) 0.0700(8) Uani 1 1 d . U . . .
H43A H -0.3406 0.5471 0.8057 0.105 Uiso 1 1 calc GR . . . .
H43B H -0.3212 0.5287 0.8635 0.105 Uiso 1 1 calc GR . . . .
H43C H -0.4239 0.4811 0.8271 0.105 Uiso 1 1 calc GR . . . .
C56 C -0.2095(2) 0.5335(2) 0.54607(15) 0.0939(11) Uani 1 1 d . U . . .
H56A H -0.1529 0.5457 0.5292 0.141 Uiso 1 1 calc GR . . . .
H56B H -0.1939 0.5720 0.5828 0.141 Uiso 1 1 calc GR . . . .
H56C H -0.2593 0.5477 0.5256 0.141 Uiso 1 1 calc GR . . . .
C71 C -0.01420(19) -0.0020(3) 0.29203(13) 0.1110(15) Uani 1 1 d . U . . .
H71A H -0.0085 0.0228 0.2604 0.167 Uiso 1 1 calc GR . . . .
H71B H -0.0811 -0.0242 0.2955 0.167 Uiso 1 1 calc GR . . . .
H71C H 0.0116 -0.0528 0.2883 0.167 Uiso 1 1 calc GR . . . .
C51A C 0.0469(5) 0.2983(4) 0.5106(2) 0.096(2) Uani 0.703(7) 1 d . U P C 1
H51A H 0.0966 0.3561 0.5292 0.144 Uiso 0.703(7) 1 calc GR . P C 1
H51B H 0.0035 0.3100 0.4843 0.144 Uiso 0.703(7) 1 calc GR . P C 1
H51C H 0.0759 0.2550 0.4923 0.144 Uiso 0.703(7) 1 calc GR . P C 1
C98 C 0.6625(2) -0.1069(2) 0.39955(15) 0.0957(11) Uani 1 1 d . U . . .
H98A H 0.6037 -0.1427 0.4090 0.144 Uiso 1 1 calc GR . . . .
H98B H 0.7164 -0.1011 0.4262 0.144 Uiso 1 1 calc GR . . . .
H98C H 0.6699 -0.1381 0.3642 0.144 Uiso 1 1 calc GR . . . .
C50A C -0.0822(4) 0.1648(4) 0.5224(3) 0.0864(19) Uani 0.703(7) 1 d . U P C 1
H50A H -0.1289 0.1730 0.4964 0.130 Uiso 0.703(7) 1 calc GR . P C 1
H50B H -0.1140 0.1390 0.5496 0.130 Uiso 0.703(7) 1 calc GR . P C 1
H50C H -0.0519 0.1228 0.5041 0.130 Uiso 0.703(7) 1 calc GR . P C 1
C52A C 0.0647(4) 0.2350(4) 0.58856(17) 0.0766(18) Uani 0.703(7) 1 d . U P C 1
H52A H 0.0315 0.2095 0.6154 0.115 Uiso 0.703(7) 1 calc GR . P C 1
H52B H 0.1175 0.2907 0.6065 0.115 Uiso 0.703(7) 1 calc GR . P C 1
H52C H 0.0891 0.1897 0.5680 0.115 Uiso 0.703(7) 1 calc GR . P C 1
C108 C 0.6900(4) 0.3261(5) 0.1176(4) 0.069(2) Uani 0.553(10) 1 d . U P D 1
H10M H 0.7438 0.3437 0.1467 0.103 Uiso 0.553(10) 1 calc GR . P D 1
H10N H 0.6825 0.3814 0.1086 0.103 Uiso 0.553(10) 1 calc GR . P D 1
H10O H 0.7013 0.2869 0.0860 0.103 Uiso 0.553(10) 1 calc GR . P D 1
C106 C 0.5818(8) 0.3423(4) 0.1806(3) 0.078(3) Uani 0.553(10) 1 d . U P D 1
H10P H 0.5231 0.3132 0.1927 0.118 Uiso 0.553(10) 1 calc GR . P D 1
H10Q H 0.5764 0.3951 0.1678 0.118 Uiso 0.553(10) 1 calc GR . P D 1
H10R H 0.6349 0.3630 0.2105 0.118 Uiso 0.553(10) 1 calc GR . P D 1
C107 C 0.5181(6) 0.2392(5) 0.0898(4) 0.092(3) Uani 0.553(10) 1 d . U P D 1
H10S H 0.5335 0.2006 0.0595 0.138 Uiso 0.553(10) 1 calc GR . P D 1
H10T H 0.5063 0.2915 0.0790 0.138 Uiso 0.553(10) 1 calc GR . P D 1
H10U H 0.4614 0.2032 0.1009 0.138 Uiso 0.553(10) 1 calc GR . P D 1
C118 C 0.6848(6) 0.3555(5) 0.1599(5) 0.086(4) Uani 0.447(10) 1 d . U P D 2
H11J H 0.6904 0.3697 0.1990 0.129 Uiso 0.447(10) 1 calc GR . P D 2
H11K H 0.6785 0.4081 0.1471 0.129 Uiso 0.447(10) 1 calc GR . P D 2
H11L H 0.7415 0.3425 0.1498 0.129 Uiso 0.447(10) 1 calc GR . P D 2
C117 C 0.5849(12) 0.2506(7) 0.0752(3) 0.105(5) Uani 0.447(10) 1 d . U P D 2
H11M H 0.6394 0.2354 0.0631 0.157 Uiso 0.447(10) 1 calc GR . P D 2
H11N H 0.5788 0.3035 0.0628 0.157 Uiso 0.447(10) 1 calc GR . P D 2
H11O H 0.5271 0.1979 0.0606 0.157 Uiso 0.447(10) 1 calc GR . P D 2
C116 C 0.5126(7) 0.2981(7) 0.1517(5) 0.073(3) Uani 0.447(10) 1 d . U P D 2
H11P H 0.4548 0.2468 0.1348 0.109 Uiso 0.447(10) 1 calc GR . P D 2
H11Q H 0.5102 0.3528 0.1401 0.109 Uiso 0.447(10) 1 calc GR . P D 2
H11R H 0.5176 0.3104 0.1908 0.109 Uiso 0.447(10) 1 calc GR . P D 2
O2 O 0.63924(10) -0.03438(9) 0.20748(5) 0.0393(3) Uani 1 1 d . . . . .
O1 O -0.16542(11) 0.51597(10) 0.65842(6) 0.0490(4) Uani 1 1 d . . . . .
C52B C 0.1009(7) 0.3048(9) 0.5638(4) 0.081(5) Uani 0.297(7) 1 d . U P C 2
H52D H 0.1217 0.3111 0.6019 0.121 Uiso 0.297(7) 1 calc GR . P C 2
H52E H 0.1179 0.3657 0.5566 0.121 Uiso 0.297(7) 1 calc GR . P C 2
H52F H 0.1320 0.2673 0.5422 0.121 Uiso 0.297(7) 1 calc GR . P C 2
C51B C -0.0279(13) 0.2579(11) 0.4860(4) 0.092(5) Uani 0.297(7) 1 d . U P C 2
H51D H -0.0067 0.3209 0.4820 0.138 Uiso 0.297(7) 1 calc GR . P C 2
H51E H -0.0961 0.2301 0.4727 0.138 Uiso 0.297(7) 1 calc GR . P C 2
H51F H 0.0060 0.2221 0.4655 0.138 Uiso 0.297(7) 1 calc GR . P C 2
C50B C -0.0443(13) 0.1760(9) 0.5575(8) 0.103(6) Uani 0.297(7) 1 d . U P C 2
H50D H -0.1135 0.1578 0.5488 0.154 Uiso 0.297(7) 1 calc GR . P C 2
H50E H -0.0257 0.1773 0.5951 0.154 Uiso 0.297(7) 1 calc GR . P C 2
H50F H -0.0220 0.1317 0.5344 0.154 Uiso 0.297(7) 1 calc GR . P C 2
C79B C 0.091(3) 0.059(3) 0.0451(16) 0.0695(9) Uani 0.079(3) 1 d . U P B 2
H79D H 0.1090 0.0113 0.0217 0.104 Uiso 0.079(3) 1 calc R . P B 2
H79E H 0.0528 0.0835 0.0233 0.104 Uiso 0.079(3) 1 calc R . P B 2
H79F H 0.0544 0.0321 0.0704 0.104 Uiso 0.079(3) 1 calc R . P B 2
C78B C 0.139(4) 0.208(4) 0.1098(13) 0.0981(14) Uani 0.079(3) 1 d . U P B 2
H78D H 0.0985 0.1782 0.1328 0.147 Uiso 0.079(3) 1 calc GR . P B 2
H78E H 0.1006 0.2285 0.0850 0.147 Uiso 0.079(3) 1 calc GR . P B 2
H78F H 0.1904 0.2613 0.1319 0.147 Uiso 0.079(3) 1 calc GR . P B 2
C80B C 0.246(2) 0.191(2) 0.0463(14) 0.0581(7) Uani 0.079(3) 1 d . U P B 2
H80D H 0.2977 0.2400 0.0717 0.087 Uiso 0.079(3) 1 calc GR . P B 2
H80E H 0.2110 0.2174 0.0241 0.087 Uiso 0.079(3) 1 calc GR . P B 2
H80F H 0.2731 0.1504 0.0234 0.087 Uiso 0.079(3) 1 calc GR . P B 2
C26B C 0.0864(12) 0.6686(8) 0.7171(5) 0.062(3) Uani 0.320(11) 1 d . U P A 2
H26D H 0.1089 0.6780 0.7553 0.092 Uiso 0.320(11) 1 calc GR . P A 2
H26E H 0.0273 0.6167 0.7056 0.092 Uiso 0.320(11) 1 calc GR . P A 2
H26F H 0.0751 0.7240 0.7109 0.092 Uiso 0.320(11) 1 calc GR . P A 2
C28B C 0.2484(11) 0.7261(11) 0.6927(7) 0.063(4) Uani 0.320(11) 1 d D U P A 2
H28D H 0.2791 0.7426 0.7302 0.095 Uiso 0.320(11) 1 calc GR . P A 2
H28E H 0.2308 0.7776 0.6846 0.095 Uiso 0.320(11) 1 calc GR . P A 2
H28F H 0.2923 0.7116 0.6694 0.095 Uiso 0.320(11) 1 calc GR . P A 2
C27B C 0.1078(11) 0.6113(10) 0.6240(5) 0.0509(13) Uani 0.320(11) 1 d D U P A 2
H27D H 0.0879 0.6603 0.6139 0.076 Uiso 0.320(11) 1 calc GR . P A 2
H27E H 0.0518 0.5584 0.6219 0.076 Uiso 0.320(11) 1 calc GR . P A 2
H27F H 0.1485 0.5931 0.5996 0.076 Uiso 0.320(11) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N9 N11 1.372(2) . ?
N9 N10 1.315(2) . ?
N9 C68 1.447(2) . ?
N12 N8 1.375(2) . ?
N12 N7 1.296(2) . ?
N4 N3 1.316(2) . ?
N4 C29 1.351(2) . ?
N11 C86 1.357(2) . ?
N11 C91 1.438(2) . ?
N8 C58 1.370(2) . ?
N8 C63 1.431(2) . ?
N7 C57 1.379(2) . ?
N2 N6 1.371(2) . ?
N2 C7 1.433(2) . ?
N2 C2 1.370(2) . ?
N10 C85 1.345(2) . ?
N3 N5 1.373(2) . ?
N3 C12 1.445(2) . ?
C29 C30 1.405(3) . ?
C29 C34 1.427(3) . ?
N1 N6 1.293(2) . ?
N1 C1 1.378(2) . ?
N5 C30 1.352(2) . ?
N5 C35 1.441(2) . ?
C67 C66 1.405(3) . ?
C67 C68 1.392(3) . ?
C67 C81 1.548(3) . ?
C92 H92 0.9500 . ?
C92 C91 1.391(3) . ?
C92 C93 1.376(3) . ?
C30 C31 1.401(3) . ?
C86 C85 1.407(3) . ?
C86 C87 1.398(3) . ?
C58 C57 1.395(3) . ?
C58 C59 1.387(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.387(3) . ?
C35 C36 1.391(3) . ?
C35 C40 1.420(3) . ?
C63 C68 1.404(3) . ?
C63 C64 1.376(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(3) . ?
C1 C6 1.416(3) . ?
C1 C2 1.389(3) . ?
C57 C62 1.417(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.376(3) . ?
C8 C9 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C10 C9 1.386(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(3) . ?
C3 C4 1.381(3) . ?
C7 C12 1.403(3) . ?
C91 C96 1.419(3) . ?
C85 C90 1.436(2) . ?
C60 C61 1.423(3) . ?
C60 C69 1.531(3) . ?
C95 C94 1.382(3) . ?
C95 C96 1.438(3) . ?
C95 C109 1.535(3) . ?
C94 H94 0.9500 . ?
C94 C93 1.404(3) . ?
C90 C89 1.358(3) . ?
C90 C101 1.533(3) . ?
C12 C11 1.398(3) . ?
C34 C45 1.523(3) . ?
C34 C33 1.362(3) . ?
C40 C39 1.437(3) . ?
C40 O1 1.288(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(3) . ?
C6 C17 1.528(3) . ?
C6 C5 1.377(3) . ?
C96 O2 1.293(2) . ?
C81 C83 1.536(3) . ?
C81 C84 1.539(3) . ?
C81 C82 1.530(3) . ?
C93 C105 1.533(3) . ?
C88 C87 1.371(3) . ?
C88 C89 1.437(3) . ?
C88 C97 1.529(3) . ?
C87 H87 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.370(3) . ?
C45 C47 1.537(3) . ?
C45 C48 1.529(3) . ?
C45 C46 1.531(3) . ?
C17 C18 1.528(3) . ?
C17 C20 1.530(3) . ?
C17 C19 1.532(3) . ?
C32 C33 1.437(3) . ?
C32 C41 1.530(3) . ?
C89 H89 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.400(3) . ?
C38 C39 1.372(3) . ?
C62 C73 1.527(3) . ?
C11 C25 1.548(3) . ?
C33 H33 0.9500 . ?
C65 C77 1.532(3) . ?
C9 C21 1.533(3) . ?
C37 C49 1.535(3) . ?
O6 C074 1.212(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.421(3) . ?
C4 C13 1.534(3) . ?
O5 H5A 0.8400 . ?
O5 C074 1.308(3) . ?
C69 C72 1.528(3) . ?
C69 C70 1.524(4) . ?
C69 C71 1.520(4) . ?
C21 C24 1.521(3) . ?
C21 C22 1.536(3) . ?
C21 C23 1.520(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C101 C103 1.527(3) . ?
C101 C104 1.530(3) . ?
C101 C102 1.522(3) . ?
C25 C27A 1.486(6) . ?
C25 C28A 1.578(7) . ?
C25 C26A 1.546(4) . ?
C25 C26B 1.603(10) . ?
C25 C28B 1.437(14) . ?
C25 C27B 1.588(12) . ?
C77 C78A 1.529(4) . ?
C77 C79A 1.524(3) . ?
C77 C80A 1.525(3) . ?
C77 C79B 1.55(4) . ?
C77 C78B 1.60(4) . ?
C77 C80B 1.48(3) . ?
C105 C108 1.541(5) . ?
C105 C106 1.525(5) . ?
C105 C107 1.493(6) . ?
C105 C118 1.498(7) . ?
C105 C117 1.504(7) . ?
C105 C116 1.536(7) . ?
C074 C14 1.476(3) . ?
C13 C16 1.522(3) . ?
C13 C15 1.530(3) . ?
C13 C1A 1.536(4) . ?
C39 C53 1.536(3) . ?
O3 H3A 0.8400 . ?
O3 C095 1.325(3) . ?
C73 C75 1.531(3) . ?
C73 C76 1.531(3) . ?
C73 C74 1.535(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C41 C42 1.531(3) . ?
C41 C44 1.536(3) . ?
C41 C43 1.529(4) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C109 C110 1.534(3) . ?
C109 C112 1.528(3) . ?
C109 C111 1.529(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C49 C51A 1.471(5) . ?
C49 C50A 1.553(5) . ?
C49 C52A 1.570(5) . ?
C49 C52B 1.520(10) . ?
C49 C51B 1.646(10) . ?
C49 C50B 1.332(12) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C095 O4 1.187(3) . ?
C095 C114 1.465(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C97 C99 1.520(3) . ?
C97 C100 1.534(4) . ?
C97 C98 1.531(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C53 C54 1.535(4) . ?
C53 C55 1.536(4) . ?
C53 C56 1.530(4) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C114 H11S 0.9800 . ?
C114 H11T 0.9800 . ?
C114 H11U 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 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
N11 N9 C68 125.53(14) . . ?
N10 N9 N11 112.91(14) . . ?
N10 N9 C68 118.66(14) . . ?
N7 N12 N8 108.73(15) . . ?
N3 N4 C29 105.71(15) . . ?
N9 N11 C91 123.32(14) . . ?
C86 N11 N9 105.38(14) . . ?
C86 N11 C91 130.92(16) . . ?
N12 N8 C63 118.64(15) . . ?
C58 N8 N12 109.83(14) . . ?
C58 N8 C63 131.53(16) . . ?
N12 N7 C57 108.64(16) . . ?
N6 N2 C7 119.04(15) . . ?
C2 N2 N6 109.64(15) . . ?
C2 N2 C7 131.17(16) . . ?
N9 N10 C85 105.68(15) . . ?
N4 N3 N5 112.57(14) . . ?
N4 N3 C12 119.21(15) . . ?
N5 N3 C12 126.05(14) . . ?
N4 C29 C30 109.31(16) . . ?
N4 C29 C34 129.13(17) . . ?
C30 C29 C34 121.55(17) . . ?
N6 N1 C1 108.49(15) . . ?
N3 N5 C35 125.48(15) . . ?
C30 N5 N3 105.77(14) . . ?
C30 N5 C35 128.74(16) . . ?
C66 C67 C81 117.41(16) . . ?
C68 C67 C66 114.89(17) . . ?
C68 C67 C81 127.67(17) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C93 C92 C91 120.35(17) . . ?
N5 C30 C29 106.56(16) . . ?
N5 C30 C31 130.66(18) . . ?
C31 C30 C29 122.75(17) . . ?
N1 N6 N2 108.90(15) . . ?
N11 C86 C85 106.47(16) . . ?
N11 C86 C87 129.98(17) . . ?
C87 C86 C85 123.46(16) . . ?
N8 C58 C57 103.92(16) . . ?
N8 C58 C59 132.78(17) . . ?
C59 C58 C57 123.31(17) . . ?
C67 C66 H66 117.6 . . ?
C65 C66 C67 124.80(17) . . ?
C65 C66 H66 117.6 . . ?
C36 C35 N5 119.19(17) . . ?
C36 C35 C40 123.66(17) . . ?
C40 C35 N5 117.15(17) . . ?
C68 C63 N8 119.50(17) . . ?
C64 C63 N8 119.40(17) . . ?
C64 C63 C68 121.06(17) . . ?
C67 C68 N9 124.51(17) . . ?
C67 C68 C63 121.65(17) . . ?
C63 C68 N9 113.72(15) . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.48(18) . . ?
C65 C64 H64 120.3 . . ?
N1 C1 C6 129.56(17) . . ?
N1 C1 C2 108.95(16) . . ?
C2 C1 C6 121.47(17) . . ?
N7 C57 C58 108.89(16) . . ?
N7 C57 C62 130.19(18) . . ?
C58 C57 C62 120.92(17) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.38(19) . . ?
C37 C36 H36 119.8 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.51(18) . . ?
C9 C8 H8 120.2 . . ?
C11 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
C9 C10 C11 125.32(18) . . ?
C58 C59 H59 121.5 . . ?
C60 C59 C58 116.91(18) . . ?
C60 C59 H59 121.5 . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C4 C3 C2 116.50(17) . . ?
C8 C7 N2 119.22(17) . . ?
C8 C7 C12 121.14(17) . . ?
C12 C7 N2 119.62(16) . . ?
C92 C91 N11 119.02(16) . . ?
C92 C91 C96 124.36(16) . . ?
C96 C91 N11 116.55(16) . . ?
N10 C85 C86 109.47(15) . . ?
N10 C85 C90 129.46(17) . . ?
C86 C85 C90 121.05(17) . . ?
C59 C60 C61 119.29(18) . . ?
C59 C60 C69 122.16(18) . . ?
C61 C60 C69 118.52(17) . . ?
C94 C95 C96 119.04(17) . . ?
C94 C95 C109 121.69(17) . . ?
C96 C95 C109 119.27(17) . . ?
C95 C94 H94 117.5 . . ?
C95 C94 C93 125.06(17) . . ?
C93 C94 H94 117.5 . . ?
C85 C90 C101 122.75(17) . . ?
C89 C90 C85 113.46(17) . . ?
C89 C90 C101 123.65(17) . . ?
C7 C12 N3 115.20(16) . . ?
C11 C12 N3 123.37(17) . . ?
C11 C12 C7 121.29(17) . . ?
C29 C34 C45 121.90(17) . . ?
C33 C34 C29 113.62(18) . . ?
C33 C34 C45 124.48(17) . . ?
C35 C40 C39 115.11(18) . . ?
O1 C40 C35 122.44(18) . . ?
O1 C40 C39 122.46(19) . . ?
C30 C31 H31 121.7 . . ?
C32 C31 C30 116.64(18) . . ?
C32 C31 H31 121.7 . . ?
C1 C6 C17 120.49(17) . . ?
C5 C6 C1 114.29(17) . . ?
C5 C6 C17 125.20(17) . . ?
C91 C96 C95 114.74(16) . . ?
O2 C96 C91 121.45(16) . . ?
O2 C96 C95 123.81(17) . . ?
C83 C81 C67 108.21(16) . . ?
C83 C81 C84 107.95(16) . . ?
C84 C81 C67 110.08(17) . . ?
C82 C81 C67 114.21(15) . . ?
C82 C81 C83 109.47(18) . . ?
C82 C81 C84 106.76(17) . . ?
C92 C93 C94 116.39(17) . . ?
C92 C93 C105 121.40(17) . . ?
C94 C93 C105 122.19(16) . . ?
C87 C88 C89 119.85(18) . . ?
C87 C88 C97 122.36(18) . . ?
C89 C88 C97 117.79(17) . . ?
C86 C87 H87 121.9 . . ?
C88 C87 C86 116.15(17) . . ?
C88 C87 H87 121.9 . . ?
N2 C2 C1 104.02(16) . . ?
N2 C2 C3 132.80(17) . . ?
C1 C2 C3 123.18(17) . . ?
C60 C61 H61 117.5 . . ?
C62 C61 C60 125.03(17) . . ?
C62 C61 H61 117.5 . . ?
C34 C45 C47 108.10(17) . . ?
C34 C45 C48 110.61(17) . . ?
C34 C45 C46 111.40(17) . . ?
C48 C45 C47 109.73(18) . . ?
C48 C45 C46 108.34(18) . . ?
C46 C45 C47 108.63(18) . . ?
C6 C17 C20 108.92(17) . . ?
C6 C17 C19 109.58(17) . . ?
C18 C17 C6 112.09(17) . . ?
C18 C17 C20 108.89(18) . . ?
C18 C17 C19 108.21(18) . . ?
C20 C17 C19 109.11(19) . . ?
C31 C32 C33 119.79(18) . . ?
C31 C32 C41 122.48(19) . . ?
C33 C32 C41 117.72(18) . . ?
C90 C89 C88 125.99(17) . . ?
C90 C89 H89 117.0 . . ?
C88 C89 H89 117.0 . . ?
C37 C38 H38 117.6 . . ?
C39 C38 H38 117.6 . . ?
C39 C38 C37 124.87(19) . . ?
C57 C62 C73 121.50(18) . . ?
C61 C62 C57 114.52(17) . . ?
C61 C62 C73 123.98(17) . . ?
C10 C11 C12 114.79(17) . . ?
C10 C11 C25 118.74(17) . . ?
C12 C11 C25 126.47(17) . . ?
C34 C33 C32 125.65(18) . . ?
C34 C33 H33 117.2 . . ?
C32 C33 H33 117.2 . . ?
C66 C65 C64 118.03(18) . . ?
C66 C65 C77 122.56(17) . . ?
C64 C65 C77 119.40(18) . . ?
C8 C9 C21 121.93(17) . . ?
C10 C9 C8 117.63(17) . . ?
C10 C9 C21 120.42(17) . . ?
C36 C37 C38 116.76(19) . . ?
C36 C37 C49 121.35(19) . . ?
C38 C37 C49 121.89(18) . . ?
C6 C5 H5 117.6 . . ?
C6 C5 C4 124.77(18) . . ?
C4 C5 H5 117.6 . . ?
C3 C4 C5 119.75(18) . . ?
C3 C4 C13 121.69(18) . . ?
C5 C4 C13 118.55(17) . . ?
C074 O5 H5A 109.5 . . ?
C72 C69 C60 111.19(19) . . ?
C70 C69 C60 107.9(2) . . ?
C70 C69 C72 109.2(2) . . ?
C71 C69 C60 111.18(19) . . ?
C71 C69 C72 107.3(2) . . ?
C71 C69 C70 110.1(3) . . ?
C9 C21 C22 110.20(18) . . ?
C24 C21 C9 111.66(17) . . ?
C24 C21 C22 106.96(19) . . ?
C23 C21 C9 108.54(18) . . ?
C23 C21 C24 110.1(2) . . ?
C23 C21 C22 109.3(2) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C103 C101 C90 111.94(17) . . ?
C103 C101 C104 107.51(18) . . ?
C104 C101 C90 111.15(17) . . ?
C102 C101 C90 107.92(17) . . ?
C102 C101 C103 109.0(2) . . ?
C102 C101 C104 109.3(2) . . ?
C11 C25 C28A 110.4(4) . . ?
C11 C25 C26B 112.3(3) . . ?
C11 C25 C27B 102.7(6) . . ?
C27A C25 C11 113.4(3) . . ?
C27A C25 C28A 106.5(4) . . ?
C27A C25 C26A 111.2(3) . . ?
C26A C25 C11 111.5(2) . . ?
C26A C25 C28A 103.2(3) . . ?
C28B C25 C11 111.6(8) . . ?
C28B C25 C26B 112.1(8) . . ?
C28B C25 C27B 115.4(8) . . ?
C27B C25 C26B 102.1(6) . . ?
C65 C77 C79B 108.9(12) . . ?
C65 C77 C78B 114.2(11) . . ?
C78A C77 C65 109.6(2) . . ?
C79A C77 C65 108.83(18) . . ?
C79A C77 C78A 109.0(2) . . ?
C79A C77 C80A 110.0(2) . . ?
C80A C77 C65 111.53(19) . . ?
C80A C77 C78A 107.9(3) . . ?
C79B C77 C78B 102(3) . . ?
C80B C77 C65 107.7(12) . . ?
C80B C77 C79B 119.2(19) . . ?
C80B C77 C78B 105(2) . . ?
C93 C105 C108 111.6(2) . . ?
C93 C105 C116 112.4(3) . . ?
C106 C105 C93 110.2(2) . . ?
C106 C105 C108 105.7(4) . . ?
C107 C105 C93 108.8(3) . . ?
C107 C105 C108 110.0(4) . . ?
C107 C105 C106 110.5(5) . . ?
C118 C105 C93 108.8(3) . . ?
C118 C105 C117 111.8(6) . . ?
C118 C105 C116 107.2(5) . . ?
C117 C105 C93 109.8(3) . . ?
C117 C105 C116 106.9(6) . . ?
O6 C074 O5 120.5(2) . . ?
O6 C074 C14 122.7(2) . . ?
O5 C074 C14 116.8(2) . . ?
C4 C13 C1A 108.62(19) . . ?
C16 C13 C4 112.08(17) . . ?
C16 C13 C15 107.6(2) . . ?
C16 C13 C1A 108.8(2) . . ?
C15 C13 C4 109.73(18) . . ?
C15 C13 C1A 110.0(2) . . ?
C40 C39 C53 118.8(2) . . ?
C38 C39 C40 119.03(19) . . ?
C38 C39 C53 122.20(19) . . ?
C095 O3 H3A 109.5 . . ?
C62 C73 C75 109.02(18) . . ?
C62 C73 C76 111.59(18) . . ?
C62 C73 C74 109.26(18) . . ?
C75 C73 C76 108.6(2) . . ?
C75 C73 C74 109.9(2) . . ?
C76 C73 C74 108.5(2) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C41 C42 112.03(18) . . ?
C32 C41 C44 108.30(19) . . ?
C42 C41 C44 108.6(2) . . ?
C43 C41 C32 109.74(19) . . ?
C43 C41 C42 108.4(2) . . ?
C43 C41 C44 109.8(2) . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C110 C109 C95 109.68(17) . . ?
C112 C109 C95 112.33(17) . . ?
C112 C109 C110 107.47(18) . . ?
C112 C109 C111 107.30(19) . . ?
C111 C109 C95 109.74(17) . . ?
C111 C109 C110 110.26(19) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C109 C112 H11D 109.5 . . ?
C109 C112 H11E 109.5 . . ?
C109 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C37 C49 C50A 110.6(3) . . ?
C37 C49 C52A 112.2(2) . . ?
C37 C49 C51B 106.1(4) . . ?
C51A C49 C37 110.9(3) . . ?
C51A C49 C50A 111.4(4) . . ?
C51A C49 C52A 107.8(4) . . ?
C50A C49 C52A 103.8(4) . . ?
C52B C49 C37 107.3(4) . . ?
C52B C49 C51B 102.6(8) . . ?
C50B C49 C37 109.5(6) . . ?
C50B C49 C52B 119.3(10) . . ?
C50B C49 C51B 111.1(9) . . ?
C101 C103 H10A 109.5 . . ?
C101 C103 H10B 109.5 . . ?
C101 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O3 C095 C114 116.6(2) . . ?
O4 C095 O3 117.7(3) . . ?
O4 C095 C114 125.6(3) . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C88 C97 C100 109.3(2) . . ?
C88 C97 C98 108.8(2) . . ?
C99 C97 C88 111.82(18) . . ?
C99 C97 C100 108.9(2) . . ?
C99 C97 C98 108.0(2) . . ?
C98 C97 C100 110.0(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C39 C53 C55 111.6(2) . . ?
C54 C53 C39 110.74(18) . . ?
C54 C53 C55 107.2(2) . . ?
C56 C53 C39 109.3(2) . . ?
C56 C53 C54 109.5(2) . . ?
C56 C53 C55 108.4(2) . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C104 H10D 109.5 . . ?
C101 C104 H10E 109.5 . . ?
C101 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
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 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C074 C14 H14A 109.5 . . ?
C074 C14 H14B 109.5 . . ?
C074 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C1A H1AA 109.5 . . ?
C13 C1A H1AB 109.5 . . ?
C13 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C095 C114 H11S 109.5 . . ?
C095 C114 H11T 109.5 . . ?
C095 C114 H11U 109.5 . . ?
H11S C114 H11T 109.5 . . ?
H11S C114 H11U 109.5 . . ?
H11T C114 H11U 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C77 C78A H78A 109.5 . . ?
C77 C78A H78B 109.5 . . ?
C77 C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C77 C79A H79A 109.5 . . ?
C77 C79A H79B 109.5 . . ?
C77 C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77 C80A H80A 109.5 . . ?
C77 C80A H80B 109.5 . . ?
C77 C80A H80C 109.5 . . ?
H80A C80A H80B 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C97 C100 H10J 109.5 . . ?
C97 C100 H10K 109.5 . . ?
C97 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C49 C51A H51A 109.5 . . ?
C49 C51A H51B 109.5 . . ?
C49 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C105 C108 H10M 109.5 . . ?
C105 C108 H10N 109.5 . . ?
C105 C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C105 C107 H10S 109.5 . . ?
C105 C107 H10T 109.5 . . ?
C105 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C105 C118 H11J 109.5 . . ?
C105 C118 H11K 109.5 . . ?
C105 C118 H11L 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C105 C117 H11M 109.5 . . ?
C105 C117 H11N 109.5 . . ?
C105 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C105 C116 H11P 109.5 . . ?
C105 C116 H11Q 109.5 . . ?
C105 C116 H11R 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
C49 C52B H52D 109.5 . . ?
C49 C52B H52E 109.5 . . ?
C49 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C49 C51B H51D 109.5 . . ?
C49 C51B H51E 109.5 . . ?
C49 C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C77 C79B H79D 109.5 . . ?
C77 C79B H79E 109.5 . . ?
C77 C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C77 C78B H78D 109.5 . . ?
C77 C78B H78E 109.5 . . ?
C77 C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C77 C80B H80D 109.5 . . ?
C77 C80B H80E 109.5 . . ?
C77 C80B H80F 109.5 . . ?
H80D C80B H80E 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
