# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2004967'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: These reflections have been omitted as they severely overlap with air scattered x-rays from a long exposure time.
;
# Added during the CSD deposition process: Wednesday 20 May 2020 07:15 PM
# end Validation Reply Form

_audit_creation_date             2019-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H39 N5 O8'
_chemical_formula_sum            'C40 H39 N5 O8'
_chemical_formula_weight         717.76
_chemical_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1189(7)
_cell_length_b                   18.9403(9)
_cell_length_c                   16.6209(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.749(3)
_cell_angle_gamma                90
_cell_volume                     3476.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.226
_cell_measurement_theta_min      2.355
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0618 before and 0.0446 after correction. The Ratio of minimum to maximum transmission is 0.8570. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         3.424
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13890
_reflns_number_total             16546
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         16546
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.051
_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)+(0.0627P)²+1.1503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9(9)
 0.1(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C33-C34A = C33-C34B = C34B-C35B = C34A-C35A
 1.54 with sigma of 0.001
 C33-C34A \\sim C33-C34B
 with sigma of 0.02
 C34B-C35B \\sim C34A-C35A
 with sigma of 0.02
 C35A-C33 \\sim C35B-C33
 with sigma of 0.02
 C34A-C32 \\sim C34B-C32
 with sigma of 0.02
 C69-C68A \\sim C69-C68B \\sim C66B-C65 \\sim C66A-C65
 with sigma of 0.02
 C68A-C67 \\sim C68B-C67 \\sim C67-C66A \\sim C67-C66B
 with sigma of 0.02
 N6-C66A \\sim N6-C66B \\sim N6-C68A \\sim N6-C68B
 with sigma of 0.02
 C66A-C68A \\sim C66B-C68B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C33 \\sim C34A \\sim C34B \\sim C35A \\sim C35B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C35A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C33, C34A, C34B, C35A, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66B)=Sof(H66A)=Sof(H66B)=Sof(H67A)=
 Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C68B)=Sof(H68C)=Sof(H68D)=1-FVAR(2)
 Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(H67)=Sof(C68A)=Sof(H68A)=Sof(H68B)=
 Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C66A)=Sof(H66C)=Sof(H66D)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C27(H27), C38(H38), C67(H67A), C67(H67), C78(H78)
7.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C33(H33C,H33D), C34A(H34A,H34B), C34B(H34C,H34D),
 C37(H37A,H37B), C39(H39A,H39B), C66B(H66A,H66B), C68A(H68A,H68B), C70(H70A,
 H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
 C77(H77A,H77B), C79(H79A,H79B), C68B(H68C,H68D), C66A(H66C,H66D)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C16(H16), C43(H43), C46(H46), C51(H51), C56(H56)
7.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C35A(H35A,H35B,H35C), C35B(H35D,
 H35E,H35F), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C65(H65D,H65E,H65F),
 C65(H65A,H65B,H65C), C69(H69A,H69B,H69C), C69(H69D,H69E,H69F), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C80(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9280(3) 0.41542(16) 0.70353(17) 0.0565(8) Uani 1 1 d . . . . .
O2 O 0.7544(3) 0.57224(15) 0.08522(15) 0.0476(7) Uani 1 1 d . . . . .
O3 O 0.9826(3) 0.77266(15) 0.11168(15) 0.0466(7) Uani 1 1 d . . . . .
O4 O 1.2515(2) 0.81303(14) 0.36784(16) 0.0410(6) Uani 1 1 d . . . . .
O5 O 1.1540(2) 0.79015(13) 0.47008(15) 0.0397(6) Uani 1 1 d . . . . .
O6 O 1.3445(2) 0.68103(16) 0.44380(17) 0.0450(6) Uani 1 1 d . . . . .
O7 O 1.3732(3) 0.72595(19) 0.56449(18) 0.0617(9) Uani 1 1 d . . . . .
O8 O 1.2435(3) 0.56560(15) 0.77105(16) 0.0457(7) Uani 1 1 d . . . . .
N1 N 1.0912(3) 0.48684(15) 0.73607(17) 0.0349(6) Uani 1 1 d . . . . .
N2 N 0.8125(2) 0.47216(14) 0.38939(15) 0.0273(5) Uani 1 1 d . . . . .
N3 N 0.8676(3) 0.67289(15) 0.09764(16) 0.0310(6) Uani 1 1 d . . . . .
N4 N 1.1783(2) 0.77923(15) 0.40063(17) 0.0312(6) Uani 1 1 d . . . . .
N5 N 1.3167(3) 0.68969(17) 0.5123(2) 0.0399(7) Uani 1 1 d . . . . .
C1 C 0.9956(3) 0.46011(18) 0.6817(2) 0.0348(7) Uani 1 1 d . . . . .
C2 C 0.9811(3) 0.48823(17) 0.59844(19) 0.0274(6) Uani 1 1 d . . . . .
C3 C 0.8934(3) 0.45861(16) 0.54218(19) 0.0279(6) Uani 1 1 d . . . . .
H3 H 0.843586 0.420835 0.556154 0.034 Uiso 1 1 calc R . . . .
C4 C 0.8816(3) 0.48709(16) 0.46365(19) 0.0268(6) Uani 1 1 d . . . . .
C5 C 0.8441(3) 0.52062(17) 0.33160(19) 0.0277(6) Uani 1 1 d . . . . .
C6 C 0.8067(3) 0.53478(17) 0.24859(18) 0.0283(6) Uani 1 1 d . . . . .
H6 H 0.749143 0.505791 0.217344 0.034 Uiso 1 1 calc R . . . .
C7 C 0.8583(3) 0.59305(17) 0.21517(19) 0.0283(6) Uani 1 1 d . . . . .
C8 C 0.8216(3) 0.61008(18) 0.1284(2) 0.0324(7) Uani 1 1 d . . . . .
C9 C 0.9483(3) 0.71888(19) 0.14120(19) 0.0316(7) Uani 1 1 d . . . . .
C10 C 0.9896(3) 0.69886(17) 0.22650(18) 0.0264(6) Uani 1 1 d . . . . .
C11 C 1.0696(3) 0.74147(17) 0.27478(19) 0.0284(6) Uani 1 1 d . . . . .
H11 H 1.098326 0.783793 0.252997 0.034 Uiso 1 1 calc R . . . .
C12 C 1.1087(3) 0.72320(17) 0.35470(19) 0.0277(6) Uani 1 1 d . . . . .
C13 C 1.0763(3) 0.66089(16) 0.39241(18) 0.0254(6) Uani 1 1 d . . . . .
C14 C 1.1134(3) 0.63238(16) 0.47551(18) 0.0253(6) Uani 1 1 d . . . . .
C15 C 1.2110(3) 0.65002(17) 0.5340(2) 0.0306(7) Uani 1 1 d . . . . .
C16 C 1.2250(3) 0.62362(18) 0.6123(2) 0.0329(7) Uani 1 1 d . . . . .
H16 H 1.289142 0.641043 0.649857 0.040 Uiso 1 1 calc R . . . .
C17 C 1.1482(3) 0.57249(17) 0.63759(19) 0.0290(6) Uani 1 1 d . . . . .
C18 C 1.1665(3) 0.54289(18) 0.7201(2) 0.0338(7) Uani 1 1 d . . . . .
C19 C 1.0575(3) 0.54559(16) 0.58084(18) 0.0259(6) Uani 1 1 d . . . . .
C20 C 1.0424(3) 0.57624(16) 0.50307(18) 0.0244(6) Uani 1 1 d . . . . .
C21 C 0.9545(3) 0.54437(16) 0.44970(19) 0.0260(6) Uani 1 1 d . . . . .
C22 C 0.9332(3) 0.56384(16) 0.37036(18) 0.0262(6) Uani 1 1 d . . . . .
C23 C 0.9884(3) 0.62148(16) 0.34029(18) 0.0251(6) Uani 1 1 d . . . . .
C24 C 0.9460(3) 0.63824(17) 0.25929(18) 0.0252(6) Uani 1 1 d . . . . .
C25 C 1.2581(5) 0.3661(3) 0.7604(3) 0.0731(15) Uani 1 1 d . . . . .
H25A H 1.246867 0.390129 0.707788 0.110 Uiso 1 1 calc GR . . . .
H25B H 1.198897 0.327841 0.760734 0.110 Uiso 1 1 calc GR . . . .
H25C H 1.340194 0.346536 0.769521 0.110 Uiso 1 1 calc GR . . . .
C26 C 1.2404(5) 0.4182(3) 0.8266(3) 0.0598(12) Uani 1 1 d . . . . .
H26A H 1.253833 0.393953 0.879664 0.072 Uiso 1 1 calc R . . . .
H26B H 1.301280 0.456309 0.826548 0.072 Uiso 1 1 calc R . . . .
C27 C 1.1154(4) 0.4501(2) 0.8163(2) 0.0431(9) Uani 1 1 d . . . . .
H27 H 1.058043 0.409306 0.813353 0.052 Uiso 1 1 calc R . . . .
C28 C 1.0808(4) 0.4968(2) 0.8847(2) 0.0500(10) Uani 1 1 d . . . . .
H28A H 1.138859 0.536497 0.893324 0.060 Uiso 1 1 calc R . . . .
H28B H 0.999211 0.516941 0.869042 0.060 Uiso 1 1 calc R . . . .
C29 C 1.0807(5) 0.4559(3) 0.9633(2) 0.0561(11) Uani 1 1 d . . . . .
H29A H 1.035779 0.411719 0.952652 0.084 Uiso 1 1 calc GR . . . .
H29B H 1.041965 0.484301 1.002258 0.084 Uiso 1 1 calc GR . . . .
H29C H 1.164273 0.445301 0.985543 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.7140(3) 0.42056(17) 0.3772(2) 0.0313(7) Uani 1 1 d . . . . .
H30A H 0.722995 0.385915 0.422145 0.038 Uiso 1 1 calc R . . . .
H30B H 0.719259 0.394633 0.326051 0.038 Uiso 1 1 calc R . . . .
C31 C 0.5909(3) 0.4558(2) 0.3738(2) 0.0418(9) Uani 1 1 d . . . . .
H31A H 0.585151 0.493261 0.332066 0.050 Uiso 1 1 calc R . . . .
H31B H 0.527249 0.420374 0.357189 0.050 Uiso 1 1 calc R . . . .
C32 C 0.5670(4) 0.4879(3) 0.4540(4) 0.0731(17) Uani 1 1 d D . . . .
H32A H 0.638632 0.515996 0.475761 0.088 Uiso 1 1 calc R . . . .
H32B H 0.497490 0.520721 0.444139 0.088 Uiso 1 1 calc R . . . .
C33 C 0.5404(5) 0.4351(4) 0.5167(3) 0.086(2) Uani 1 1 d D U . . .
H33A H 0.613256 0.408058 0.538495 0.103 Uiso 0.441(13) 1 calc R . P A 1
H33B H 0.474512 0.402269 0.496359 0.103 Uiso 0.441(13) 1 calc R . P A 1
H33C H 0.597207 0.395701 0.510652 0.103 Uiso 0.559(13) 1 calc R . P A 2
H33D H 0.458947 0.416692 0.497004 0.103 Uiso 0.559(13) 1 calc R . P A 2
C34A C 0.5008(13) 0.4884(5) 0.5785(6) 0.084(4) Uani 0.441(13) 1 d D U P A 1
H34A H 0.567011 0.522074 0.595623 0.101 Uiso 0.441(13) 1 calc R . P A 1
H34B H 0.428964 0.515362 0.554714 0.101 Uiso 0.441(13) 1 calc R . P A 1
C34B C 0.5398(7) 0.4431(5) 0.6088(3) 0.058(3) Uani 0.559(13) 1 d D U P A 2
H34C H 0.522317 0.397374 0.633708 0.069 Uiso 0.559(13) 1 calc R . P A 2
H34D H 0.619133 0.460640 0.634422 0.069 Uiso 0.559(13) 1 calc R . P A 2
C35A C 0.4701(17) 0.4442(10) 0.6511(7) 0.106(6) Uani 0.441(13) 1 d D U P A 1
H35A H 0.402980 0.412155 0.633461 0.159 Uiso 0.441(13) 1 calc GR . P A 1
H35B H 0.446523 0.475693 0.693378 0.159 Uiso 0.441(13) 1 calc GR . P A 1
H35C H 0.541240 0.416675 0.672748 0.159 Uiso 0.441(13) 1 calc GR . P A 1
C35B C 0.4392(7) 0.4970(5) 0.6190(6) 0.067(3) Uani 0.559(13) 1 d D U P A 2
H35D H 0.454633 0.540636 0.590132 0.101 Uiso 0.559(13) 1 calc GR . P A 2
H35E H 0.437968 0.507366 0.676633 0.101 Uiso 0.559(13) 1 calc GR . P A 2
H35F H 0.360730 0.477429 0.596574 0.101 Uiso 0.559(13) 1 calc GR . P A 2
C36 C 0.6674(5) 0.7772(3) 0.0229(3) 0.0625(12) Uani 1 1 d . . . . .
H36A H 0.712794 0.814592 -0.000980 0.094 Uiso 1 1 calc GR . . . .
H36B H 0.687150 0.777729 0.081950 0.094 Uiso 1 1 calc GR . . . .
H36C H 0.580371 0.785294 0.009024 0.094 Uiso 1 1 calc GR . . . .
C37 C 0.7006(4) 0.7075(2) -0.0093(3) 0.0463(9) Uani 1 1 d . . . . .
H37A H 0.678917 0.707195 -0.068820 0.056 Uiso 1 1 calc R . . . .
H37B H 0.652541 0.670290 0.013856 0.056 Uiso 1 1 calc R . . . .
C38 C 0.8343(3) 0.69022(19) 0.0098(2) 0.0346(7) Uani 1 1 d . . . . .
H38 H 0.878946 0.734555 -0.000377 0.042 Uiso 1 1 calc R . . . .
C39 C 0.8795(4) 0.6338(2) -0.0462(2) 0.0418(8) Uani 1 1 d . . . . .
H39A H 0.958943 0.615474 -0.021960 0.050 Uiso 1 1 calc R . . . .
H39B H 0.821627 0.593879 -0.052210 0.050 Uiso 1 1 calc R . . . .
C40 C 0.8918(4) 0.6655(3) -0.1293(2) 0.0506(10) Uani 1 1 d . . . . .
H40A H 0.918410 0.628837 -0.164875 0.076 Uiso 1 1 calc GR . . . .
H40B H 0.951547 0.703710 -0.123459 0.076 Uiso 1 1 calc GR . . . .
H40C H 0.813300 0.684210 -0.152815 0.076 Uiso 1 1 calc GR . . . .
O9 O 0.8063(4) 0.59431(16) 0.6387(2) 0.0706(11) Uani 1 1 d . . . . .
O10 O 0.4309(3) 0.41400(14) 1.16102(18) 0.0498(7) Uani 1 1 d . . . . .
O11 O 0.1365(2) 0.58195(14) 1.15734(16) 0.0411(6) Uani 1 1 d . . . . .
O12 O 0.1260(2) 0.77576(14) 0.96069(16) 0.0405(6) Uani 1 1 d . . . . .
O13 O 0.1613(2) 0.73856(14) 0.84160(15) 0.0385(6) Uani 1 1 d . . . . .
O14 O 0.3684(2) 0.81416(12) 0.92798(13) 0.0306(5) Uani 1 1 d . . . . .
O15 O 0.3129(2) 0.85954(14) 0.81034(16) 0.0424(6) Uani 1 1 d . . . . .
O16 O 0.6285(2) 0.81089(13) 0.63214(15) 0.0374(5) Uani 1 1 d . . . . .
N6 N 0.7122(3) 0.70071(16) 0.63027(19) 0.0393(7) Uani 1 1 d D . . . .
N7 N 0.6363(2) 0.47897(14) 0.89591(16) 0.0286(6) Uani 1 1 d . . . . .
N8 N 0.2846(2) 0.49782(14) 1.16151(16) 0.0290(6) Uani 1 1 d . . . . .
N9 N 0.1767(2) 0.73684(15) 0.91594(17) 0.0307(6) Uani 1 1 d . . . . .
N10 N 0.3600(2) 0.81326(14) 0.85340(16) 0.0270(5) Uani 1 1 d . . . . .
C41 C 0.7330(4) 0.6333(2) 0.6635(2) 0.0410(8) Uani 1 1 d . . . . .
C42 C 0.6628(3) 0.61174(17) 0.7305(2) 0.0297(7) Uani 1 1 d . . . . .
C43 C 0.6924(3) 0.54818(17) 0.7699(2) 0.0313(7) Uani 1 1 d . . . . .
H43 H 0.753751 0.518135 0.753876 0.038 Uiso 1 1 calc R . . . .
C44 C 0.6269(3) 0.53052(16) 0.83493(19) 0.0267(6) Uani 1 1 d . . . . .
C45 C 0.5505(3) 0.49376(16) 0.94884(19) 0.0257(6) Uani 1 1 d . . . . .
C46 C 0.5164(3) 0.46446(16) 1.02023(19) 0.0281(6) Uani 1 1 d . . . . .
H46 H 0.555839 0.423784 1.044074 0.034 Uiso 1 1 calc R . . . .
C47 C 0.4235(3) 0.49666(16) 1.05477(19) 0.0269(6) Uani 1 1 d . . . . .
C48 C 0.3827(3) 0.46559(18) 1.1292(2) 0.0322(7) Uani 1 1 d . . . . .
C49 C 0.2236(3) 0.55829(17) 1.12910(19) 0.0288(6) Uani 1 1 d . . . . .
C50 C 0.2702(3) 0.59105(16) 1.05827(18) 0.0251(6) Uani 1 1 d . . . . .
C51 C 0.2165(3) 0.65135(17) 1.02257(19) 0.0263(6) Uani 1 1 d . . . . .
H51 H 0.151100 0.672728 1.045418 0.032 Uiso 1 1 calc R . . . .
C52 C 0.2568(3) 0.68110(16) 0.95393(19) 0.0252(6) Uani 1 1 d . . . . .
C53 C 0.3556(3) 0.65577(15) 0.91706(17) 0.0215(6) Uani 1 1 d . . . . .
C54 C 0.4188(3) 0.68494(15) 0.84952(17) 0.0218(6) Uani 1 1 d . . . . .
C55 C 0.4173(3) 0.75329(15) 0.81593(17) 0.0240(6) Uani 1 1 d . . . . .
C56 C 0.4822(3) 0.77371(16) 0.75312(18) 0.0256(6) Uani 1 1 d . . . . .
H56 H 0.472905 0.820268 0.732047 0.031 Uiso 1 1 calc R . . . .
C57 C 0.5598(3) 0.72743(16) 0.72084(18) 0.0245(6) Uani 1 1 d . . . . .
C58 C 0.6339(3) 0.75122(17) 0.6578(2) 0.0303(7) Uani 1 1 d . . . . .
C59 C 0.5737(3) 0.65954(16) 0.75309(18) 0.0249(6) Uani 1 1 d . . . . .
C60 C 0.5032(3) 0.64048(15) 0.81532(17) 0.0222(6) Uani 1 1 d . . . . .
C61 C 0.5346(3) 0.57591(16) 0.85058(18) 0.0243(6) Uani 1 1 d . . . . .
C62 C 0.4896(3) 0.55434(15) 0.91966(18) 0.0235(6) Uani 1 1 d . . . . .
C63 C 0.4021(3) 0.59144(15) 0.95376(18) 0.0223(6) Uani 1 1 d . . . . .
C64 C 0.3648(3) 0.55982(16) 1.02353(18) 0.0241(6) Uani 1 1 d . . . . .
C65 C 0.9626(5) 0.7563(4) 0.6554(4) 0.0836(18) Uani 1 1 d D . . . .
H65D H 1.030581 0.786469 0.644944 0.125 Uiso 0.338(13) 1 calc GR . P B 4
H65E H 0.992234 0.717679 0.691697 0.125 Uiso 0.338(13) 1 calc GR . P B 4
H65F H 0.903210 0.784267 0.680803 0.125 Uiso 0.338(13) 1 calc GR . P B 4
H65A H 0.919255 0.754725 0.703431 0.125 Uiso 0.662(13) 1 calc GR . P B 3
H65B H 1.025767 0.792528 0.662733 0.125 Uiso 0.662(13) 1 calc GR . P B 3
H65C H 0.999675 0.710190 0.647779 0.125 Uiso 0.662(13) 1 calc GR . P B 3
C66B C 0.9074(11) 0.7281(10) 0.5817(8) 0.063(5) Uani 0.338(13) 1 d D . P B 4
H66A H 0.941473 0.680090 0.577612 0.075 Uiso 0.338(13) 1 calc R . P B 4
H66B H 0.937955 0.756375 0.538308 0.075 Uiso 0.338(13) 1 calc R . P B 4
C67 C 0.7787(4) 0.7212(2) 0.5592(3) 0.0532(11) Uani 1 1 d D . . . .
H67A H 0.753678 0.771593 0.550664 0.064 Uiso 0.338(13) 1 calc R . P B 4
H67 H 0.822307 0.677192 0.546230 0.064 Uiso 0.662(13) 1 calc R . P B 3
C68A C 0.6932(7) 0.7357(5) 0.4839(4) 0.058(2) Uani 0.662(13) 1 d D . P B 3
H68A H 0.623617 0.702930 0.482875 0.070 Uiso 0.662(13) 1 calc R . P B 3
H68B H 0.661397 0.784275 0.487393 0.070 Uiso 0.662(13) 1 calc R . P B 3
C69 C 0.7464(7) 0.7285(4) 0.4057(3) 0.0888(19) Uani 1 1 d D . . . .
H69A H 0.826067 0.751240 0.410592 0.133 Uiso 0.662(13) 1 calc GR . P B 3
H69B H 0.692866 0.751182 0.362170 0.133 Uiso 0.662(13) 1 calc GR . P B 3
H69C H 0.755042 0.678341 0.393030 0.133 Uiso 0.662(13) 1 calc GR . P B 3
H69D H 0.757310 0.778618 0.419214 0.133 Uiso 0.338(13) 1 calc GR . P B 4
H69E H 0.676353 0.722823 0.364521 0.133 Uiso 0.338(13) 1 calc GR . P B 4
H69F H 0.819133 0.710529 0.384532 0.133 Uiso 0.338(13) 1 calc GR . P B 4
C70 C 0.7329(3) 0.42556(18) 0.9090(2) 0.0364(8) Uani 1 1 d . . . . .
H70A H 0.735038 0.406977 0.964777 0.044 Uiso 1 1 calc R . . . .
H70B H 0.811630 0.448866 0.904707 0.044 Uiso 1 1 calc R . . . .
C71 C 0.7196(4) 0.3647(2) 0.8510(3) 0.0437(9) Uani 1 1 d . . . . .
H71A H 0.794083 0.335635 0.859177 0.052 Uiso 1 1 calc R . . . .
H71B H 0.712225 0.383310 0.794974 0.052 Uiso 1 1 calc R . . . .
C72 C 0.6127(4) 0.3183(2) 0.8598(3) 0.0446(9) Uani 1 1 d . . . . .
H72A H 0.537839 0.346773 0.849087 0.054 Uiso 1 1 calc R . . . .
H72B H 0.618105 0.301263 0.916381 0.054 Uiso 1 1 calc R . . . .
C73 C 0.6030(4) 0.2546(2) 0.8029(3) 0.0492(10) Uani 1 1 d . . . . .
H73A H 0.590691 0.271781 0.746246 0.059 Uiso 1 1 calc R . . . .
H73B H 0.680757 0.228564 0.810185 0.059 Uiso 1 1 calc R . . . .
C74 C 0.5027(4) 0.2042(2) 0.8153(3) 0.0552(11) Uani 1 1 d . . . . .
H74A H 0.424731 0.229865 0.806747 0.066 Uiso 1 1 calc R . . . .
H74B H 0.513969 0.187718 0.872260 0.066 Uiso 1 1 calc R . . . .
C75 C 0.4955(5) 0.1406(3) 0.7602(4) 0.0736(16) Uani 1 1 d . . . . .
H75A H 0.478699 0.156086 0.703693 0.110 Uiso 1 1 calc GR . . . .
H75B H 0.430376 0.109347 0.773402 0.110 Uiso 1 1 calc GR . . . .
H75C H 0.572684 0.115090 0.767560 0.110 Uiso 1 1 calc GR . . . .
C76 C 0.1215(6) 0.3667(3) 1.1615(3) 0.0728(16) Uani 1 1 d . . . . .
H76A H 0.151382 0.380444 1.110539 0.109 Uiso 1 1 calc GR . . . .
H76B H 0.039165 0.347876 1.150047 0.109 Uiso 1 1 calc GR . . . .
H76C H 0.174701 0.330437 1.188421 0.109 Uiso 1 1 calc GR . . . .
C77 C 0.1203(4) 0.4297(3) 1.2153(3) 0.0521(11) Uani 1 1 d . . . . .
H77A H 0.089934 0.415214 1.266454 0.063 Uiso 1 1 calc R . . . .
H77B H 0.063098 0.464928 1.188708 0.063 Uiso 1 1 calc R . . . .
C78 C 0.2427(3) 0.46412(18) 1.2352(2) 0.0324(7) Uani 1 1 d . . . . .
H78 H 0.300743 0.424664 1.250308 0.039 Uiso 1 1 calc R . . . .
C79 C 0.2559(4) 0.5147(2) 1.3075(2) 0.0404(8) Uani 1 1 d . . . . .
H79A H 0.337539 0.536337 1.312707 0.048 Uiso 1 1 calc R . . . .
H79B H 0.195553 0.553099 1.297709 0.048 Uiso 1 1 calc R . . . .
C80 C 0.2381(4) 0.4775(2) 1.3861(2) 0.0418(8) Uani 1 1 d . . . . .
H80A H 0.152436 0.465239 1.385928 0.063 Uiso 1 1 calc GR . . . .
H80B H 0.263278 0.508762 1.431907 0.063 Uiso 1 1 calc GR . . . .
H80C H 0.287068 0.434322 1.391054 0.063 Uiso 1 1 calc GR . . . .
C68B C 0.7255(16) 0.6879(9) 0.4803(7) 0.074(6) Uani 0.338(13) 1 d D . P B 4
H68C H 0.760349 0.640083 0.476707 0.089 Uiso 0.338(13) 1 calc R . P B 4
H68D H 0.637098 0.682395 0.481324 0.089 Uiso 0.338(13) 1 calc R . P B 4
C66A C 0.8778(6) 0.7732(5) 0.5845(5) 0.061(2) Uani 0.662(13) 1 d D . P B 3
H66C H 0.925042 0.779921 0.538123 0.073 Uiso 0.662(13) 1 calc R . P B 3
H66D H 0.839531 0.819010 0.594478 0.073 Uiso 0.662(13) 1 calc R . P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.215(5) . ?
O2 C8 1.209(4) . ?
O3 C9 1.211(4) . ?
O4 N4 1.214(4) . ?
O5 N4 1.233(4) . ?
O6 N5 1.226(4) . ?
O7 N5 1.221(4) . ?
O8 C18 1.210(4) . ?
N1 C1 1.407(4) . ?
N1 C18 1.397(5) . ?
N1 C27 1.499(4) . ?
N2 C4 1.404(4) . ?
N2 C5 1.402(4) . ?
N2 C30 1.465(4) . ?
N3 C8 1.414(4) . ?
N3 C9 1.392(4) . ?
N3 C38 1.501(4) . ?
N4 C12 1.473(4) . ?
N5 C15 1.475(4) . ?
C1 C2 1.473(5) . ?
C2 C3 1.388(4) . ?
C2 C19 1.430(4) . ?
C3 C4 1.404(4) . ?
C4 C21 1.390(4) . ?
C5 C6 1.419(4) . ?
C5 C22 1.385(4) . ?
C6 C7 1.389(5) . ?
C7 C8 1.487(4) . ?
C7 C24 1.433(4) . ?
C9 C10 1.487(4) . ?
C10 C11 1.386(4) . ?
C10 C24 1.383(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.495(4) . ?
C13 C23 1.437(4) . ?
C14 C15 1.409(4) . ?
C14 C20 1.431(4) . ?
C15 C16 1.386(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.474(5) . ?
C17 C19 1.394(4) . ?
C19 C20 1.409(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.363(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.409(4) . ?
C25 C26 1.508(7) . ?
C26 C27 1.507(6) . ?
C27 C28 1.526(6) . ?
C28 C29 1.518(6) . ?
C30 C31 1.518(5) . ?
C31 C32 1.517(7) . ?
C32 C33 1.499(9) . ?
C33 C34A 1.5422(15) . ?
C33 C34B 1.5392(15) . ?
C34A C35A 1.5393(15) . ?
C34B C35B 1.5389(15) . ?
C36 C37 1.487(7) . ?
C37 C38 1.519(5) . ?
C38 C39 1.540(5) . ?
C39 C40 1.526(6) . ?
O9 C41 1.208(5) . ?
O10 C48 1.207(4) . ?
O11 C49 1.210(4) . ?
O12 N9 1.230(4) . ?
O13 N9 1.228(4) . ?
O14 N10 1.232(3) . ?
O15 N10 1.211(3) . ?
O16 C58 1.207(4) . ?
N6 C41 1.400(5) . ?
N6 C58 1.405(4) . ?
N6 C67 1.516(5) . ?
N7 C44 1.402(4) . ?
N7 C45 1.400(4) . ?
N7 C70 1.473(4) . ?
N8 C48 1.410(4) . ?
N8 C49 1.406(4) . ?
N8 C78 1.502(4) . ?
N9 C52 1.475(4) . ?
N10 C55 1.476(4) . ?
C41 C42 1.490(5) . ?
C42 C43 1.392(5) . ?
C42 C59 1.425(4) . ?
C43 C44 1.413(4) . ?
C44 C61 1.387(4) . ?
C45 C46 1.402(4) . ?
C45 C62 1.390(4) . ?
C46 C47 1.381(4) . ?
C47 C48 1.487(4) . ?
C47 C64 1.431(4) . ?
C49 C50 1.477(4) . ?
C50 C51 1.389(4) . ?
C50 C64 1.390(4) . ?
C51 C52 1.393(4) . ?
C52 C53 1.404(4) . ?
C53 C54 1.498(4) . ?
C53 C63 1.431(4) . ?
C54 C55 1.409(4) . ?
C54 C60 1.428(4) . ?
C55 C56 1.392(4) . ?
C56 C57 1.382(4) . ?
C57 C58 1.477(4) . ?
C57 C59 1.395(4) . ?
C59 C60 1.415(4) . ?
C60 C61 1.383(4) . ?
C61 C62 1.368(4) . ?
C62 C63 1.375(4) . ?
C63 C64 1.410(4) . ?
C65 C66B 1.410(13) . ?
C65 C66A 1.456(9) . ?
C66B C67 1.441(12) . ?
C67 C68A 1.505(8) . ?
C67 C68B 1.511(13) . ?
C67 C66A 1.500(9) . ?
C68A C69 1.497(8) . ?
C69 C68B 1.501(13) . ?
C70 C71 1.499(5) . ?
C71 C72 1.499(6) . ?
C72 C73 1.530(5) . ?
C73 C74 1.500(6) . ?
C74 C75 1.511(6) . ?
C76 C77 1.492(7) . ?
C77 C78 1.510(5) . ?
C78 C79 1.532(5) . ?
C79 C80 1.517(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C27 116.6(3) . . ?
C18 N1 C1 125.2(3) . . ?
C18 N1 C27 118.2(3) . . ?
C4 N2 C30 125.4(3) . . ?
C5 N2 C4 108.4(2) . . ?
C5 N2 C30 125.8(3) . . ?
C8 N3 C38 118.5(3) . . ?
C9 N3 C8 125.2(3) . . ?
C9 N3 C38 116.1(3) . . ?
O4 N4 O5 124.3(3) . . ?
O4 N4 C12 119.1(3) . . ?
O5 N4 C12 116.5(3) . . ?
O6 N5 C15 117.0(3) . . ?
O7 N5 O6 124.8(3) . . ?
O7 N5 C15 118.2(3) . . ?
O1 C1 N1 120.4(3) . . ?
O1 C1 C2 122.0(3) . . ?
N1 C1 C2 117.7(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C19 123.8(3) . . ?
C19 C2 C1 117.7(3) . . ?
C2 C3 C4 116.9(3) . . ?
N2 C4 C3 136.2(3) . . ?
C21 C4 N2 106.3(3) . . ?
C21 C4 C3 117.6(3) . . ?
N2 C5 C6 136.2(3) . . ?
C22 C5 N2 106.9(3) . . ?
C22 C5 C6 116.9(3) . . ?
C7 C6 C5 116.8(3) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C24 123.9(3) . . ?
C24 C7 C8 117.3(3) . . ?
O2 C8 N3 120.6(3) . . ?
O2 C8 C7 121.8(3) . . ?
N3 C8 C7 117.6(3) . . ?
O3 C9 N3 122.0(3) . . ?
O3 C9 C10 121.6(3) . . ?
N3 C9 C10 116.4(3) . . ?
C11 C10 C9 120.6(3) . . ?
C24 C10 C9 120.3(3) . . ?
C24 C10 C11 119.1(3) . . ?
C10 C11 C12 121.0(3) . . ?
C11 C12 N4 113.7(3) . . ?
C11 C12 C13 124.6(3) . . ?
C13 C12 N4 121.4(3) . . ?
C12 C13 C14 131.2(3) . . ?
C12 C13 C23 111.1(3) . . ?
C23 C13 C14 117.6(3) . . ?
C15 C14 C13 131.1(3) . . ?
C15 C14 C20 111.4(3) . . ?
C20 C14 C13 117.5(2) . . ?
C14 C15 N5 121.6(3) . . ?
C16 C15 N5 114.1(3) . . ?
C16 C15 C14 123.7(3) . . ?
C15 C16 C17 122.0(3) . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 C19 118.2(3) . . ?
C19 C17 C18 120.1(3) . . ?
O8 C18 N1 121.9(3) . . ?
O8 C18 C17 121.7(3) . . ?
N1 C18 C17 116.4(3) . . ?
C17 C19 C2 122.6(3) . . ?
C17 C19 C20 117.9(3) . . ?
C20 C19 C2 119.4(3) . . ?
C19 C20 C14 126.1(3) . . ?
C21 C20 C14 119.7(3) . . ?
C21 C20 C19 114.1(3) . . ?
C20 C21 C4 128.1(3) . . ?
C22 C21 C4 109.5(3) . . ?
C22 C21 C20 122.2(3) . . ?
C21 C22 C5 108.9(3) . . ?
C21 C22 C23 122.2(3) . . ?
C23 C22 C5 128.8(3) . . ?
C22 C23 C13 119.6(3) . . ?
C22 C23 C24 114.4(3) . . ?
C24 C23 C13 125.9(3) . . ?
C10 C24 C7 122.9(3) . . ?
C10 C24 C23 118.0(3) . . ?
C23 C24 C7 119.0(3) . . ?
C27 C26 C25 112.2(4) . . ?
N1 C27 C26 110.8(4) . . ?
N1 C27 C28 111.1(3) . . ?
C26 C27 C28 117.2(3) . . ?
C29 C28 C27 111.8(4) . . ?
N2 C30 C31 111.6(3) . . ?
C32 C31 C30 113.2(3) . . ?
C33 C32 C31 114.3(4) . . ?
C32 C33 C34A 97.0(6) . . ?
C32 C33 C34B 130.5(6) . . ?
C35A C34A C33 105.9(7) . . ?
C35B C34B C33 105.3(5) . . ?
C36 C37 C38 113.3(4) . . ?
N3 C38 C37 112.0(3) . . ?
N3 C38 C39 112.1(3) . . ?
C37 C38 C39 113.9(3) . . ?
C40 C39 C38 110.1(3) . . ?
C41 N6 C58 124.9(3) . . ?
C41 N6 C67 117.9(3) . . ?
C58 N6 C67 117.2(3) . . ?
C44 N7 C70 125.2(3) . . ?
C45 N7 C44 108.4(2) . . ?
C45 N7 C70 125.7(3) . . ?
C48 N8 C78 117.0(3) . . ?
C49 N8 C48 124.5(3) . . ?
C49 N8 C78 118.4(3) . . ?
O12 N9 C52 117.8(3) . . ?
O13 N9 O12 125.0(3) . . ?
O13 N9 C52 117.1(3) . . ?
O14 N10 C55 116.7(2) . . ?
O15 N10 O14 124.1(3) . . ?
O15 N10 C55 119.1(3) . . ?
O9 C41 N6 120.7(3) . . ?
O9 C41 C42 121.4(3) . . ?
N6 C41 C42 117.9(3) . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 C59 124.0(3) . . ?
C59 C42 C41 117.7(3) . . ?
C42 C43 C44 116.8(3) . . ?
N7 C44 C43 135.7(3) . . ?
C61 C44 N7 106.9(3) . . ?
C61 C44 C43 117.1(3) . . ?
N7 C45 C46 136.5(3) . . ?
C62 C45 N7 106.6(3) . . ?
C62 C45 C46 116.9(3) . . ?
C47 C46 C45 117.8(3) . . ?
C46 C47 C48 119.1(3) . . ?
C46 C47 C64 123.4(3) . . ?
C64 C47 C48 117.5(3) . . ?
O10 C48 N8 120.5(3) . . ?
O10 C48 C47 121.5(3) . . ?
N8 C48 C47 118.1(3) . . ?
O11 C49 N8 121.7(3) . . ?
O11 C49 C50 121.7(3) . . ?
N8 C49 C50 116.7(3) . . ?
C51 C50 C49 120.8(3) . . ?
C51 C50 C64 118.7(3) . . ?
C64 C50 C49 120.4(3) . . ?
C50 C51 C52 121.3(3) . . ?
C51 C52 N9 113.8(3) . . ?
C51 C52 C53 124.2(3) . . ?
C53 C52 N9 121.5(3) . . ?
C52 C53 C54 131.4(3) . . ?
C52 C53 C63 111.5(3) . . ?
C63 C53 C54 117.1(3) . . ?
C55 C54 C53 130.6(3) . . ?
C55 C54 C60 111.2(3) . . ?
C60 C54 C53 118.0(2) . . ?
C54 C55 N10 121.7(3) . . ?
C56 C55 N10 113.0(3) . . ?
C56 C55 C54 124.7(3) . . ?
C57 C56 C55 121.2(3) . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 C59 118.8(3) . . ?
C59 C57 C58 120.6(3) . . ?
O16 C58 N6 122.0(3) . . ?
O16 C58 C57 121.8(3) . . ?
N6 C58 C57 116.2(3) . . ?
C57 C59 C42 122.2(3) . . ?
C57 C59 C60 118.1(3) . . ?
C60 C59 C42 119.5(3) . . ?
C59 C60 C54 125.9(3) . . ?
C61 C60 C54 119.8(3) . . ?
C61 C60 C59 113.7(3) . . ?
C60 C61 C44 128.6(3) . . ?
C62 C61 C44 108.9(3) . . ?
C62 C61 C60 121.4(3) . . ?
C61 C62 C45 109.1(3) . . ?
C61 C62 C63 122.7(3) . . ?
C63 C62 C45 128.1(3) . . ?
C62 C63 C53 119.8(3) . . ?
C62 C63 C64 114.4(3) . . ?
C64 C63 C53 125.8(3) . . ?
C50 C64 C47 122.7(3) . . ?
C50 C64 C63 118.1(3) . . ?
C63 C64 C47 119.2(3) . . ?
C65 C66B C67 125.2(11) . . ?
C66B C67 N6 112.4(6) . . ?
C66B C67 C68B 122.6(9) . . ?
C68A C67 N6 112.1(4) . . ?
C68B C67 N6 113.1(6) . . ?
C66A C67 N6 111.0(4) . . ?
C66A C67 C68A 119.0(5) . . ?
C69 C68A C67 115.5(6) . . ?
N7 C70 C71 114.7(3) . . ?
C70 C71 C72 114.1(3) . . ?
C71 C72 C73 113.7(3) . . ?
C74 C73 C72 114.6(4) . . ?
C73 C74 C75 114.2(4) . . ?
C76 C77 C78 113.9(4) . . ?
N8 C78 C77 111.3(3) . . ?
N8 C78 C79 111.3(3) . . ?
C77 C78 C79 116.3(3) . . ?
C80 C79 C78 112.0(3) . . ?
C69 C68B C67 114.9(10) . . ?
C65 C66A C67 117.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(9)
2 0.1(9)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2004969'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H27 N5 O8, 2.5(C6 H6)'
_chemical_formula_sum            'C49 H42 N5 O8'
_chemical_formula_weight         828.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.5153(4)
_cell_length_b                   11.3613(2)
_cell_length_c                   38.0505(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.5490(10)
_cell_angle_gamma                90
_cell_volume                     8201.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.225
_cell_measurement_theta_min      4.071
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0719 before and 0.0318 after correction. The Ratio of minimum to maximum transmission is 0.9077. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23392
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6483
_reflns_number_total             7266
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7266
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.037
_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)+(0.0611P)²+5.5779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C26A = C27-C26B = C28A-C27 = C28B-C27 = C32-C31A = C32-C31B = C33A-C32 =
 C33B-C32
 1.54 with sigma of 0.02
 C26A-C25A = C26B-C25B = C29A-C28A = C29B-C28B = C31A-C30A = C31B-C30B = C34A-
 C33A = C34B-C33B
 1.54 with sigma of 0.02
 C26A-C28A \\sim C26B-C28B \\sim C31A-C33A \\sim C31B-C33B
 with sigma of 0.02
 C27-C25A \\sim C27-C25B \\sim C27-C29B \\sim C27-C29A \\sim C32-C30A \\sim
C32-C30B \\sim C32-C34A ~
 C32-C34B
 with sigma of 0.02
 N1-C26A \\sim N1-C26B \\sim N1-C28A \\sim N1-C28B \\sim N3-C31A \\sim N3-C31B
\\sim N3-C33A \\sim N3-C33B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30A \\sim C30B \\sim C31A \\sim C31B \\sim C32 \\sim C33A \\sim C33B \\sim
C34A \\sim C34B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C25A \\sim C25B \\sim C26A \\sim C26B \\sim C27 \\sim C28A \\sim C28B \\sim
C29B \\sim C29A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 C30A, C30B, C31A, C31B, C32, C33A, C33B, C34A, C34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25A, C25B, C26A, C26B, C27, C28A, C28B, C29B, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26B)=Sof(H26C)=Sof(H26D)=
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 FVAR(1)
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(H31C)=Sof(H31D)=
 Sof(H32)=Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 1-FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C27(H27), C27(H27A), C32(H32A), C32(H32)
6.b Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C26B(H26C,H26D), C28A(H28A,H28B), C28B(H28C,H28D), C31A(H31A,
 H31B), C31B(H31C,H31D), C33A(H33A,H33B), C33B(H33C,H33D)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C6(H6), C11(H11), C16(H16), C1S(H1S), C2S(H2S), C3S(H3S),
 C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S), C8S(H8S), C9S(H9S), C10S(H10S),
 C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S), C15S(H15S)
6.d Idealised Me refined as rotating group:
 C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F), C29B(H29A,H29B,H29C), C29A(H29D,
 H29E,H29F), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F), C34A(H34A,H34B,H34C),
 C34B(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.73916(6) 0.44724(14) 0.59886(3) 0.0565(3) Uani 1 1 d . . . . .
O2 O 0.78704(6) 0.70622(11) 0.87322(3) 0.0441(3) Uani 1 1 d . . . . .
O3 O 0.57328(6) 0.56426(11) 0.88257(3) 0.0428(3) Uani 1 1 d . . . . .
O4 O 0.42841(5) 0.33549(10) 0.77983(3) 0.0397(3) Uani 1 1 d . . . . .
O5 O 0.49375(6) 0.24222(9) 0.75011(3) 0.0391(2) Uani 1 1 d . . . . .
O6 O 0.42251(5) 0.46176(9) 0.71436(2) 0.0318(2) Uani 1 1 d . . . . .
O7 O 0.39400(5) 0.31082(10) 0.67938(3) 0.0397(3) Uani 1 1 d . . . . .
O8 O 0.51261(6) 0.32063(12) 0.57871(3) 0.0517(3) Uani 1 1 d . . . . .
N1 N 0.62355(7) 0.39740(12) 0.58749(3) 0.0358(3) Uani 1 1 d D . . . .
N2 N 0.78563(6) 0.59909(10) 0.73610(3) 0.0297(2) Uani 1 1 d . . . . .
H2 H 0.827353 0.629623 0.736750 0.036 Uiso 1 1 calc R . . . .
N3 N 0.68103(6) 0.63446(10) 0.87867(3) 0.0317(3) Uani 1 1 d D . . . .
N4 N 0.48195(6) 0.32571(11) 0.76827(3) 0.0311(3) Uani 1 1 d . . . . .
N5 N 0.43681(6) 0.38443(10) 0.69453(3) 0.0285(2) Uani 1 1 d . . . . .
C1 C 0.68660(8) 0.43625(14) 0.61026(4) 0.0375(3) Uani 1 1 d . . . . .
C2 C 0.68659(7) 0.46343(12) 0.64851(4) 0.0306(3) Uani 1 1 d . . . . .
C3 C 0.74508(7) 0.51817(13) 0.67007(4) 0.0315(3) Uani 1 1 d . . . . .
H3 H 0.784818 0.538570 0.660921 0.038 Uiso 1 1 calc R . . . .
C4 C 0.74296(7) 0.54230(12) 0.70630(4) 0.0287(3) Uani 1 1 d . . . . .
C5 C 0.75207(7) 0.59998(12) 0.76461(4) 0.0274(3) Uani 1 1 d . . . . .
C6 C 0.76808(7) 0.63829(12) 0.80105(4) 0.0286(3) Uani 1 1 d . . . . .
H6 H 0.811118 0.677265 0.811460 0.034 Uiso 1 1 calc R . . . .
C7 C 0.71813(7) 0.61637(11) 0.82085(4) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.73284(7) 0.65588(12) 0.85920(4) 0.0309(3) Uani 1 1 d . . . . .
C9 C 0.61728(7) 0.57580(12) 0.86508(4) 0.0304(3) Uani 1 1 d . . . . .
C10 C 0.60563(7) 0.52957(11) 0.82770(3) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.54853(7) 0.45783(12) 0.81316(4) 0.0279(3) Uani 1 1 d . . . . .
H11 H 0.517175 0.435708 0.827702 0.033 Uiso 1 1 calc R . . . .
C12 C 0.53620(7) 0.41739(11) 0.77752(3) 0.0267(3) Uani 1 1 d . . . . .
C13 C 0.57635(6) 0.45140(11) 0.75295(3) 0.0245(3) Uani 1 1 d . . . . .
C14 C 0.56619(7) 0.42719(11) 0.71323(3) 0.0248(3) Uani 1 1 d . . . . .
C15 C 0.50710(7) 0.38576(11) 0.68734(4) 0.0269(3) Uani 1 1 d . . . . .
C16 C 0.50731(7) 0.36095(12) 0.65146(4) 0.0303(3) Uani 1 1 d . . . . .
H16 H 0.466197 0.328864 0.635970 0.036 Uiso 1 1 calc R . . . .
C17 C 0.56613(7) 0.38206(12) 0.63795(3) 0.0294(3) Uani 1 1 d . . . . .
C18 C 0.56365(8) 0.36278(14) 0.59915(4) 0.0354(3) Uani 1 1 d . . . . .
C19 C 0.62545(7) 0.43103(12) 0.66075(4) 0.0274(3) Uani 1 1 d . . . . .
C20 C 0.62377(7) 0.45174(11) 0.69706(3) 0.0256(3) Uani 1 1 d . . . . .
C21 C 0.68309(7) 0.50769(12) 0.71709(3) 0.0268(3) Uani 1 1 d . . . . .
C22 C 0.68794(7) 0.54455(12) 0.75190(3) 0.0263(3) Uani 1 1 d . . . . .
C23 C 0.63683(7) 0.51838(11) 0.77043(3) 0.0249(3) Uani 1 1 d . . . . .
C24 C 0.65324(7) 0.55588(11) 0.80672(3) 0.0249(3) Uani 1 1 d . . . . .
C25A C 0.6449(5) 0.2596(8) 0.49876(17) 0.090(3) Uani 0.728(7) 1 d D U P A 1
H25A H 0.595778 0.270067 0.485507 0.135 Uiso 0.728(7) 1 calc GR . P A 1
H25B H 0.660650 0.180124 0.494500 0.135 Uiso 0.728(7) 1 calc GR . P A 1
H25C H 0.674624 0.317658 0.490351 0.135 Uiso 0.728(7) 1 calc GR . P A 1
C25B C 0.6406(8) 0.2461(15) 0.5000(3) 0.046(3) Uani 0.272(7) 1 d D U P A 2
H25D H 0.634668 0.310637 0.482456 0.070 Uiso 0.272(7) 1 calc GR . P A 2
H25E H 0.595559 0.205027 0.497613 0.070 Uiso 0.272(7) 1 calc GR . P A 2
H25F H 0.676046 0.190854 0.495432 0.070 Uiso 0.272(7) 1 calc GR . P A 2
C26A C 0.6504(4) 0.2767(5) 0.53852(15) 0.082(2) Uani 0.728(7) 1 d D U P A 1
H26A H 0.626592 0.210077 0.547499 0.099 Uiso 0.728(7) 1 calc R . P A 1
H26B H 0.700824 0.274271 0.551307 0.099 Uiso 0.728(7) 1 calc R . P A 1
C26B C 0.6647(8) 0.2960(12) 0.5384(3) 0.053(3) Uani 0.272(7) 1 d D U P A 2
H26C H 0.667590 0.230415 0.555794 0.063 Uiso 0.272(7) 1 calc R . P A 2
H26D H 0.712831 0.328323 0.541300 0.063 Uiso 0.272(7) 1 calc R . P A 2
C27 C 0.61944(10) 0.38820(16) 0.54777(4) 0.0454(4) Uani 1 1 d D U . . .
H27 H 0.567984 0.373397 0.538012 0.055 Uiso 0.728(7) 1 calc R . P A 1
H27A H 0.578170 0.333634 0.544116 0.055 Uiso 0.272(7) 1 calc R . P A 2
C28A C 0.6284(2) 0.5013(2) 0.53106(6) 0.0531(9) Uani 0.728(7) 1 d D U P A 1
H28A H 0.617852 0.491793 0.504466 0.064 Uiso 0.728(7) 1 calc R . P A 1
H28B H 0.678014 0.527188 0.539274 0.064 Uiso 0.728(7) 1 calc R . P A 1
C28B C 0.5762(5) 0.4824(6) 0.52649(16) 0.052(2) Uani 0.272(7) 1 d D U P A 2
H28C H 0.526253 0.470642 0.527182 0.063 Uiso 0.272(7) 1 calc R . P A 2
H28D H 0.579425 0.476312 0.500979 0.063 Uiso 0.272(7) 1 calc R . P A 2
C29B C 0.5999(10) 0.6085(10) 0.5409(5) 0.062(3) Uani 0.272(7) 1 d D U P A 2
H29A H 0.613110 0.607405 0.567385 0.093 Uiso 0.272(7) 1 calc GR . P A 2
H29B H 0.560913 0.663946 0.532714 0.093 Uiso 0.272(7) 1 calc GR . P A 2
H29C H 0.640424 0.633245 0.531630 0.093 Uiso 0.272(7) 1 calc GR . P A 2
C29A C 0.5776(5) 0.5996(5) 0.5413(3) 0.107(3) Uani 0.728(7) 1 d D U P A 1
H29D H 0.529544 0.568376 0.537169 0.160 Uiso 0.728(7) 1 calc GR . P A 1
H29E H 0.577745 0.669246 0.526103 0.160 Uiso 0.728(7) 1 calc GR . P A 1
H29F H 0.594360 0.621232 0.566761 0.160 Uiso 0.728(7) 1 calc GR . P A 1
C30A C 0.7444(11) 0.4845(12) 0.9403(5) 0.072(4) Uani 0.368(5) 1 d D U P B 2
H30A H 0.723656 0.444546 0.917432 0.107 Uiso 0.368(5) 1 calc GR . P B 2
H30B H 0.746941 0.429729 0.960411 0.107 Uiso 0.368(5) 1 calc GR . P B 2
H30C H 0.791997 0.511632 0.940015 0.107 Uiso 0.368(5) 1 calc GR . P B 2
C30B C 0.7333(6) 0.4931(6) 0.9470(3) 0.066(2) Uani 0.632(5) 1 d D U P B 1
H30D H 0.732849 0.453065 0.924119 0.099 Uiso 0.632(5) 1 calc GR . P B 1
H30E H 0.688035 0.480649 0.953400 0.099 Uiso 0.632(5) 1 calc GR . P B 1
H30F H 0.771404 0.461150 0.966081 0.099 Uiso 0.632(5) 1 calc GR . P B 1
C31A C 0.7007(3) 0.5857(5) 0.94463(11) 0.0461(15) Uani 0.368(5) 1 d D U P B 2
H31A H 0.720675 0.620932 0.968642 0.055 Uiso 0.368(5) 1 calc R . P B 2
H31B H 0.653089 0.556102 0.944890 0.055 Uiso 0.368(5) 1 calc R . P B 2
C31B C 0.7452(2) 0.6264(3) 0.94278(7) 0.0484(9) Uani 0.632(5) 1 d D U P B 1
H31C H 0.747904 0.664895 0.966408 0.058 Uiso 0.632(5) 1 calc R . P B 1
H31D H 0.791308 0.637503 0.936620 0.058 Uiso 0.632(5) 1 calc R . P B 1
C32 C 0.69219(10) 0.68510(15) 0.91598(4) 0.0437(4) Uani 1 1 d D U . . .
H32A H 0.741884 0.713696 0.919985 0.052 Uiso 0.368(5) 1 calc R . P B 2
H32 H 0.647331 0.666533 0.923227 0.052 Uiso 0.632(5) 1 calc R . P B 1
C33A C 0.6573(3) 0.7890(5) 0.91886(12) 0.0432(13) Uani 0.368(5) 1 d D U P B 2
H33A H 0.606465 0.770548 0.914983 0.052 Uiso 0.368(5) 1 calc R . P B 2
H33B H 0.662579 0.840707 0.898720 0.052 Uiso 0.368(5) 1 calc R . P B 2
C33B C 0.69343(19) 0.8208(2) 0.91496(7) 0.0382(7) Uani 0.632(5) 1 d D U P B 1
H33C H 0.741589 0.847542 0.914706 0.046 Uiso 0.632(5) 1 calc R . P B 1
H33D H 0.661149 0.848371 0.892377 0.046 Uiso 0.632(5) 1 calc R . P B 1
C34A C 0.6792(10) 0.8615(15) 0.9545(5) 0.082(5) Uani 0.368(5) 1 d D U P B 2
H34A H 0.651773 0.934558 0.952030 0.122 Uiso 0.368(5) 1 calc GR . P B 2
H34B H 0.729491 0.880305 0.959170 0.122 Uiso 0.368(5) 1 calc GR . P B 2
H34C H 0.669978 0.815161 0.974603 0.122 Uiso 0.368(5) 1 calc GR . P B 2
C34B C 0.6716(4) 0.8756(7) 0.9471(2) 0.0514(14) Uani 0.632(5) 1 d D U P B 1
H34D H 0.622240 0.856293 0.946025 0.077 Uiso 0.632(5) 1 calc GR . P B 1
H34E H 0.677124 0.961228 0.946428 0.077 Uiso 0.632(5) 1 calc GR . P B 1
H34F H 0.701465 0.844555 0.969551 0.077 Uiso 0.632(5) 1 calc GR . P B 1
C1S C 0.46915(11) 0.29150(18) 0.35359(6) 0.0641(6) Uani 1 1 d . . . . .
H1S H 0.422644 0.301795 0.339268 0.077 Uiso 1 1 calc R . . . .
C2S C 0.47944(14) 0.2335(2) 0.38546(7) 0.0788(7) Uani 1 1 d . . . . .
H2S H 0.440276 0.203268 0.393433 0.095 Uiso 1 1 calc R . . . .
C3S C 0.54642(17) 0.2183(3) 0.40622(6) 0.0869(8) Uani 1 1 d . . . . .
H3S H 0.553932 0.174798 0.428112 0.104 Uiso 1 1 calc R . . . .
C4S C 0.60246(13) 0.2660(2) 0.39535(7) 0.0781(7) Uani 1 1 d . . . . .
H4S H 0.648788 0.258415 0.410111 0.094 Uiso 1 1 calc R . . . .
C5S C 0.59138(12) 0.32505(19) 0.36295(6) 0.0650(5) Uani 1 1 d . . . . .
H5S H 0.629994 0.358633 0.355250 0.078 Uiso 1 1 calc R . . . .
C6S C 0.52462(13) 0.33512(15) 0.34191(5) 0.0618(5) Uani 1 1 d . . . . .
H6S H 0.516971 0.372761 0.319022 0.074 Uiso 1 1 calc R . . . .
C7S C 0.60956(10) 0.09211(17) 0.65440(6) 0.0564(5) Uani 1 1 d . . . . .
H7S H 0.565295 0.058836 0.642956 0.068 Uiso 1 1 calc R . . . .
C8S C 0.62390(11) 0.12014(17) 0.69062(6) 0.0568(5) Uani 1 1 d . . . . .
H8S H 0.589607 0.105864 0.704188 0.068 Uiso 1 1 calc R . . . .
C9S C 0.68793(12) 0.16885(16) 0.70714(6) 0.0592(5) Uani 1 1 d . . . . .
H9S H 0.697869 0.188337 0.732099 0.071 Uiso 1 1 calc R . . . .
C10S C 0.73790(10) 0.18941(16) 0.68727(7) 0.0616(5) Uani 1 1 d . . . . .
H10S H 0.782122 0.222981 0.698640 0.074 Uiso 1 1 calc R . . . .
C11S C 0.72358(11) 0.16140(17) 0.65131(6) 0.0596(5) Uani 1 1 d . . . . .
H11S H 0.757817 0.175725 0.637714 0.071 Uiso 1 1 calc R . . . .
C12S C 0.65938(11) 0.11232(17) 0.63478(6) 0.0576(5) Uani 1 1 d . . . . .
H12S H 0.649589 0.092483 0.609850 0.069 Uiso 1 1 calc R . . . .
C13S C 0.50104(16) -0.0345(2) 0.46560(7) 0.0844(8) Uani 1 1 d . . . . .
H13S H 0.501933 -0.058367 0.441791 0.101 Uiso 1 1 calc R . . . .
C14S C 0.45304(15) 0.0464(3) 0.47105(8) 0.0903(8) Uani 1 1 d . . . . .
H14S H 0.420092 0.079022 0.451008 0.108 Uiso 1 1 calc R . . . .
C15S C 0.45236(17) 0.0806(2) 0.50541(9) 0.0929(9) Uani 1 1 d . . . . .
H15S H 0.418931 0.137310 0.509086 0.111 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2100(19) . ?
O2 C8 1.2109(17) . ?
O3 C9 1.2104(17) . ?
O4 N4 1.2300(15) . ?
O5 N4 1.2269(16) . ?
O6 N5 1.2318(15) . ?
O7 N5 1.2263(15) . ?
O8 C18 1.2097(19) . ?
N1 C1 1.400(2) . ?
N1 C18 1.400(2) . ?
N1 C27 1.4979(17) . ?
N2 C4 1.3975(18) . ?
N2 C5 1.3923(17) . ?
N3 C8 1.4075(18) . ?
N3 C9 1.3993(18) . ?
N3 C32 1.4997(17) . ?
N4 C12 1.4679(17) . ?
N5 C15 1.4603(17) . ?
C1 C2 1.4879(19) . ?
C2 C3 1.387(2) . ?
C2 C19 1.427(2) . ?
C3 C4 1.4160(19) . ?
C4 C21 1.3831(19) . ?
C5 C6 1.4166(18) . ?
C5 C22 1.3832(19) . ?
C6 C7 1.3872(19) . ?
C7 C8 1.4890(18) . ?
C7 C24 1.4303(18) . ?
C9 C10 1.4829(18) . ?
C10 C11 1.3868(19) . ?
C10 C24 1.3923(19) . ?
C11 C12 1.3983(18) . ?
C12 C13 1.4074(18) . ?
C13 C14 1.5030(17) . ?
C13 C23 1.4307(18) . ?
C14 C15 1.4104(18) . ?
C14 C20 1.4291(19) . ?
C15 C16 1.3949(19) . ?
C16 C17 1.384(2) . ?
C17 C18 1.4821(18) . ?
C17 C19 1.3897(19) . ?
C19 C20 1.4095(18) . ?
C20 C21 1.3828(19) . ?
C21 C22 1.3711(18) . ?
C22 C23 1.3819(18) . ?
C23 C24 1.4082(18) . ?
C25A C26A 1.504(7) . ?
C25B C26B 1.533(12) . ?
C26A C27 1.482(5) . ?
C26B C27 1.468(8) . ?
C27 C28A 1.462(3) . ?
C27 C28B 1.481(6) . ?
C28A C29A 1.600(8) . ?
C28B C29B 1.565(13) . ?
C30A C31A 1.464(12) . ?
C30B C31B 1.546(7) . ?
C31A C32 1.551(5) . ?
C31B C32 1.435(3) . ?
C32 C33A 1.380(5) . ?
C32 C33B 1.542(3) . ?
C33A C34A 1.557(12) . ?
C33B C34B 1.519(7) . ?
C1S C2S 1.353(4) . ?
C1S C6S 1.357(3) . ?
C2S C3S 1.371(4) . ?
C3S C4S 1.369(4) . ?
C4S C5S 1.375(3) . ?
C5S C6S 1.365(3) . ?
C7S C8S 1.378(3) . ?
C7S C12S 1.377(3) . ?
C8S C9S 1.377(3) . ?
C9S C10S 1.386(3) . ?
C10S C11S 1.368(3) . ?
C11S C12S 1.381(3) . ?
C13S C14S 1.362(4) . ?
C13S C15S 1.360(4) 5_656 ?
C14S C15S 1.367(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C18 124.76(12) . . ?
C1 N1 C27 118.54(13) . . ?
C18 N1 C27 116.67(13) . . ?
C5 N2 C4 109.61(11) . . ?
C8 N3 C32 117.97(12) . . ?
C9 N3 C8 125.02(11) . . ?
C9 N3 C32 116.87(12) . . ?
O4 N4 C12 118.40(12) . . ?
O5 N4 O4 123.95(12) . . ?
O5 N4 C12 117.62(11) . . ?
O6 N5 C15 117.70(11) . . ?
O7 N5 O6 123.17(12) . . ?
O7 N5 C15 119.04(11) . . ?
O1 C1 N1 120.45(13) . . ?
O1 C1 C2 121.57(14) . . ?
N1 C1 C2 117.99(13) . . ?
C3 C2 C1 118.87(13) . . ?
C3 C2 C19 123.91(13) . . ?
C19 C2 C1 117.22(13) . . ?
C2 C3 C4 117.06(12) . . ?
N2 C4 C3 137.02(13) . . ?
C21 C4 N2 105.95(11) . . ?
C21 C4 C3 116.96(12) . . ?
N2 C5 C6 136.77(12) . . ?
C22 C5 N2 106.06(11) . . ?
C22 C5 C6 117.14(12) . . ?
C7 C6 C5 117.04(12) . . ?
C6 C7 C8 118.66(12) . . ?
C6 C7 C24 123.70(12) . . ?
C24 C7 C8 117.63(12) . . ?
O2 C8 N3 120.71(12) . . ?
O2 C8 C7 121.48(13) . . ?
N3 C8 C7 117.80(11) . . ?
O3 C9 N3 122.16(12) . . ?
O3 C9 C10 121.31(13) . . ?
N3 C9 C10 116.52(12) . . ?
C11 C10 C9 121.29(12) . . ?
C11 C10 C24 118.63(12) . . ?
C24 C10 C9 120.07(12) . . ?
C10 C11 C12 121.32(12) . . ?
C11 C12 N4 114.59(11) . . ?
C11 C12 C13 123.91(12) . . ?
C13 C12 N4 121.21(12) . . ?
C12 C13 C14 130.92(12) . . ?
C12 C13 C23 111.36(11) . . ?
C23 C13 C14 117.71(11) . . ?
C15 C14 C13 131.06(12) . . ?
C15 C14 C20 111.17(11) . . ?
C20 C14 C13 117.74(11) . . ?
C14 C15 N5 121.53(11) . . ?
C16 C15 N5 113.55(11) . . ?
C16 C15 C14 124.16(12) . . ?
C17 C16 C15 121.42(12) . . ?
C16 C17 C18 120.53(13) . . ?
C16 C17 C19 118.66(12) . . ?
C19 C17 C18 120.59(13) . . ?
O8 C18 N1 122.01(13) . . ?
O8 C18 C17 121.92(14) . . ?
N1 C18 C17 116.06(13) . . ?
C17 C19 C2 122.51(12) . . ?
C17 C19 C20 118.12(12) . . ?
C20 C19 C2 119.35(12) . . ?
C19 C20 C14 126.20(12) . . ?
C21 C20 C14 119.57(12) . . ?
C21 C20 C19 114.10(12) . . ?
C20 C21 C4 128.57(13) . . ?
C22 C21 C4 109.14(12) . . ?
C22 C21 C20 122.16(12) . . ?
C21 C22 C5 109.19(12) . . ?
C21 C22 C23 122.17(12) . . ?
C23 C22 C5 128.44(12) . . ?
C22 C23 C13 119.51(12) . . ?
C22 C23 C24 114.18(12) . . ?
C24 C23 C13 126.16(12) . . ?
C10 C24 C7 122.58(12) . . ?
C10 C24 C23 117.93(12) . . ?
C23 C24 C7 119.47(12) . . ?
C27 C26A C25A 114.3(5) . . ?
C27 C26B C25B 115.3(8) . . ?
C26A C27 N1 111.8(2) . . ?
C26B C27 N1 113.8(4) . . ?
C26B C27 C28B 132.9(5) . . ?
C28A C27 N1 113.20(16) . . ?
C28A C27 C26A 123.4(3) . . ?
C28B C27 N1 113.0(3) . . ?
C27 C28A C29A 111.3(4) . . ?
C27 C28B C29B 112.7(8) . . ?
C30A C31A C32 117.4(7) . . ?
C32 C31B C30B 115.3(5) . . ?
N3 C32 C31A 110.7(2) . . ?
N3 C32 C33B 111.06(14) . . ?
C31B C32 N3 114.51(17) . . ?
C31B C32 C33B 118.0(2) . . ?
C33A C32 N3 116.0(2) . . ?
C33A C32 C31A 122.7(3) . . ?
C32 C33A C34A 118.8(8) . . ?
C34B C33B C32 112.4(4) . . ?
C2S C1S C6S 120.6(2) . . ?
C1S C2S C3S 119.9(2) . . ?
C4S C3S C2S 119.8(2) . . ?
C3S C4S C5S 119.7(2) . . ?
C6S C5S C4S 119.6(2) . . ?
C1S C6S C5S 120.2(2) . . ?
C12S C7S C8S 120.00(19) . . ?
C9S C8S C7S 119.96(19) . . ?
C8S C9S C10S 119.9(2) . . ?
C11S C10S C9S 120.07(19) . . ?
C10S C11S C12S 120.0(2) . . ?
C7S C12S C11S 120.1(2) . . ?
C15S C13S C14S 119.3(3) 5_656 . ?
C13S C14S C15S 119.9(3) . . ?
C13S C15S C14S 120.8(3) 5_656 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2004968'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 F13 N5 O8'
_chemical_formula_sum            'C40 H26 F13 N5 O8'
_chemical_formula_weight         951.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.2289(6)
_cell_length_b                   16.6846(8)
_cell_length_c                   18.0479(8)
_cell_angle_alpha                94.134(4)
_cell_angle_beta                 96.411(3)
_cell_angle_gamma                100.484(3)
_cell_volume                     4168.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.010
_cell_measurement_theta_min      3.184
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
"'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1006 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.6682. The λ/2 correction factor is Not present."
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33648
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9948
_reflns_number_total             12782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1572
_refine_ls_number_reflns         12782
_refine_ls_number_restraints     4912
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1146P)²+2.9446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2224
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C30 = F2-C30 = F3-C31 = F4-C31 = F5B-C32 = F6B-C32 = F5A-C32 = F6A-C32 =
 F7A-C33A = F8A-C33A = F7B-C33B = F8B-C33B = F10A-C34A = F9A-C34A = F9B-C34B =
 F10B-C34B = F11A-C35A = F12A-C35A = F13A-C35A = F11B-C35B = F12B-C35B = F13B-
 C35B = F14-C70 = F15-C70 = F16-C71 = F17-C71 = F18-C72 = F19-C72 = F20B-C73 =
 F21B-C73 = F22A-C74 = F23A-C74 = F22B-C74 = F23B-C74 = F24B-C75B = F25B-C75B =
 F26B-C75B = F24A-C75A = F25A-C75A = F26A-C75A
 1.328 with sigma of 0.02
 F1-F2 = F3-F4 = F5B-F6B = F5A-F6A = F7B-F8B = F8A-F7A = F14-F15 = F16-F17 =
 F18-F19 = F20B-F21B = F22A-F23A = F22B-F23B = F11A-F12A = F12A-F13A = F13A-
 F11A = F11B-F12B = F12B-F13B = F13B-F11B = F24A-F25A = F25A-F26A = F26A-F24A =
 F24B-F25B = F25B-F26B = F26B-F24B
 2.125 with sigma of 0.04
 C26A-C25A \\sim C27-C26A \\sim C28A-C27 \\sim C29A-C28A \\sim C26B-C25B \\sim
C27-C26B \\sim C28B-C27
 \\sim C29B-C28B \\sim C37A-C36A \\sim C38-C37A \\sim C39A-C38 \\sim C40A-C39A
\\sim C37B-C36B \\sim C38-
 C37B \\sim C39B-C38 \\sim C40B-C39B \\sim C66A-C65A \\sim C67-C66A \\sim
C68A-C67 \\sim C69A-C68A ~
 C66B-C65B \\sim C67-C66B \\sim C68B-C67 \\sim C69B-C68B \\sim C77A-C76A \\sim
C78-C77A \\sim C79A-C78
 \\sim C80A-C79A \\sim C77B-C76B \\sim C78-C77B \\sim C79B-C78 \\sim C80B-C79B
 with sigma of 0.02
 N1-C26A \\sim N1-C28A \\sim N1-C26B \\sim N1-C28B \\sim N4-C37A \\sim N4-C39A
\\sim N4-C37B \\sim N4-C39B
 \\sim N6-C66A \\sim N6-C68A \\sim N6-C66B \\sim N6-C68B \\sim N9-C77A \\sim
N9-C79A \\sim N9-C77B \\sim N9-C79B
 with sigma of 0.04
 C26A-C28A \\sim C26B-C28B \\sim C37A-C39A \\sim C37B-C39B \\sim C66A-C68A
\\sim C66B-C68B \\sim C77A-
 C79A \\sim C77B-C79B
 with sigma of 0.04
 C27-C25A \\sim C27-C29A \\sim C27-C25B \\sim C27-C29B \\sim C38-C36A \\sim
C38-C40A \\sim C38-C36B ~
 C38-C40B \\sim C67-C65A \\sim C67-C69A \\sim C67-C65B \\sim C67-C69B \\sim
C78-C76A \\sim C78-C80A ~
 C78-C76B \\sim C78-C80B
 with sigma of 0.04
 N5-C30 \\sim N10-C70
 with sigma of 0.02
 N8B-C47 \\sim N8A-C47 \\sim N7A-C44 \\sim N7B-C44
 with sigma of 0.02
 O13B-N8B \\sim O12B-N8B \\sim O12A-N8A \\sim O13A-N8A \\sim O10A-N7A \\sim
O11A-N7A \\sim O11B-N7B ~
 O10B-N7B
 with sigma of 0.02
 O13B-O12B \\sim O12A-O13A \\sim O11B-O10B \\sim O10A-O11A
 with sigma of 0.04
 C31-C30 \\sim C32-C31 \\sim C33A-C32 \\sim C33B-C32 \\sim C34A-C33A \\sim
C34B-C33B \\sim C35A-C34A ~
 C35B-C34B \\sim C71-C70 \\sim C72-C71 \\sim C73-C72 \\sim C73-C74 \\sim
C75A-C74 \\sim C75B-C74
 with sigma of 0.02
 C30-C32 \\sim C31-C33A \\sim C31-C33B \\sim C32-C34A \\sim C32-C34B \\sim
C33A-C35A \\sim C33B-C35B ~
 C70-C72 \\sim C71-C73 \\sim C72-C74 \\sim C73-C75A \\sim C73-C75B
 with sigma of 0.04
 N5-F1 \\sim N5-F2 \\sim N10-F14 \\sim N10-F15
 with sigma of 0.04
 F1-C31 \\sim F2-C31 \\sim F3-C30 \\sim F3-C32 \\sim F4-C30 \\sim F4-C32 \\sim
F5A-C31 \\sim F5A-C33A ~
 F6A-C31 \\sim F6A-C33A \\sim F5B-C31 \\sim F5B-C33B \\sim F6B-C31 \\sim
F6B-C33B \\sim F7A-C32 \\sim F7A-
 C34A \\sim F8A-C32 \\sim F8A-C34A \\sim F7B-C32 \\sim F7B-C34B \\sim F8B-C32
\\sim F8B-C34B \\sim F9A-C33A
 \\sim F9A-C35A \\sim F10A-C33A \\sim F10A-C35A \\sim F9B-C33B \\sim F9B-C35B
\\sim F10B-C33B \\sim F10B-
 C35B \\sim F11A-C34A \\sim F12A-C34A \\sim F13A-C34A \\sim F11B-C34B \\sim
F12B-C34B \\sim F13B-C34B ~
 F14-C71 \\sim F15-C71 \\sim F16-C70 \\sim F16-C71 \\sim F17-C70 \\sim F17-C72
\\sim F18-C71 \\sim F18-C73
 \\sim F19-C71 \\sim F19-C73 \\sim F20B-C72 \\sim F20B-C74 \\sim F21B-C72 \\sim
F21B-C74 \\sim F22A-C73 ~
 F22A-C75A \\sim F23A-C73 \\sim F23A-C75A \\sim F22B-C73 \\sim F22B-C75B \\sim
F23B-C73 \\sim F23B-C75B
 \\sim F24A-C74 \\sim F25A-C74 \\sim F26A-C74 \\sim F24B-C74 \\sim F25B-C74
\\sim F26B-C74
 with sigma of 0.04
3. Restrained planarity
 O13B, N8B, O12B, C47
 with sigma of 0.1
 C47, O12A, N8A, O13A
 with sigma of 0.1
 O10A, N7A, O11A, C44
 with sigma of 0.1
 C44, O10B, N7B, O11B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C25A \\sim C25B \\sim C26A \\sim C26B \\sim C27 \\sim C28A \\sim C28B \\sim
C29A \\sim C29B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C36A \\sim C36B \\sim C37A \\sim C37B \\sim C38 \\sim C39A \\sim C39B \\sim
C40A \\sim C40B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F5A \\sim F5B \\sim F6A \\sim F6B \\sim F7A \\sim F7B \\sim F8A \\sim F8B \\sim
F9A \\sim F9B \\sim F10A \\sim F10B \\sim F11A \\sim F11B \\sim F12A \\sim F12B
\\sim F13A \\sim F13B \\sim C32 \\sim C33A \\sim C33B \\sim C34A \\sim C34B
\\sim C35A \\sim C35B \\sim F2 \\sim F4 \\sim C30 \\sim C31 \\sim F1 \\sim F3:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.03
C65A \\sim C65B \\sim C66A \\sim C66B \\sim C67 \\sim C68A \\sim C68B \\sim
C69A \\sim C69B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
O10B \\sim O11B \\sim N7B \\sim N7A \\sim O11A \\sim O10A \\sim O12B \\sim O13B
\\sim N8B \\sim O13A \\sim N8A \\sim O12A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C76A \\sim C76B \\sim C77A \\sim C77B \\sim C78 \\sim C79A \\sim C79B \\sim
C80A \\sim C80B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F18 \\sim F19 \\sim F20B \\sim F21B \\sim F22A \\sim F23A \\sim F24A \\sim F25A
\\sim F26A \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75A \\sim
F22B \\sim F23B \\sim C75B \\sim F25B \\sim F24B \\sim F26B \\sim F14 \\sim F16
\\sim F15 \\sim F17: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
5. Rigid body (RIGU) restrains
 C25A, C25B, C26A, C26B, C27, C28A, C28B, C29A, C29B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36A, C36B, C37A, C37B, C38, C39A, C39B, C40A, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, F4, F5A, F5B, F6A, F6B, F7A, F7B, F8A, F8B, F9A, F9B, F10A, F10B,
 F11A, F11B, F12A, F12B, F13A, F13B, C30, C31, C32, C33A, C33B, C34A, C34B,
 C35A, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65A, C65B, C66A, C66B, C67, C68A, C68B, C69A, C69B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10B, O11B, N7B, N7A, O11A, O10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12B, O13B, N8B, O13A, N8A, O12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76A, C76B, C77A, C77B, C78, C79A, C79B, C80A, C80B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F15, F18, F19, F20B, F21B, F22A, F23A, F24A, F25A, F26A, C72, C73, C74, C75A,
 F22B, F23B, C75B, F25B, F24B, F26B, F14, F16, F17, C70, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(H38A)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=1-FVAR(1)
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H38)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 FVAR(1)
 Sof(C76B)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C77B)=Sof(H77C)=Sof(H77D)=
 Sof(H78A)=Sof(C79B)=Sof(H79C)=Sof(H79D)=Sof(C80B)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=1-FVAR(2)
 Sof(C76A)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77A)=Sof(H77A)=Sof(H77B)=
 Sof(H78)=Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 FVAR(2)
 Sof(C65B)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66B)=Sof(H66C)=Sof(H66D)=
 Sof(H67A)=Sof(C68B)=Sof(H68C)=Sof(H68D)=Sof(C69B)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=1-FVAR(3)
 Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66A)=Sof(H66A)=Sof(H66B)=
 Sof(H67)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 FVAR(3)
 Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26B)=Sof(H26C)=Sof(H26D)=
 Sof(H27A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=1-FVAR(4)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H27)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 FVAR(4)
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=
 Sof(F13B)=Sof(C33B)=Sof(C34B)=Sof(C35B)=1-FVAR(5)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=
 Sof(F13A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=FVAR(5)
 Sof(O13A)=Sof(N8A)=Sof(O12A)=Sof(N7A)=Sof(O11A)=Sof(O10A)=1-FVAR(6)
 Sof(O10B)=Sof(O11B)=Sof(O12B)=Sof(O13B)=Sof(N7B)=Sof(N8B)=FVAR(6)
 Sof(F22B)=Sof(F23B)=Sof(C75B)=Sof(F25B)=Sof(F24B)=Sof(F26B)=1-FVAR(7)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=Sof(F26A)=Sof(C75A)=FVAR(7)
7.a Ternary CH refined with riding coordinates:
 C27(H27), C27(H27A), C38(H38), C38(H38A), C67(H67), C67(H67A), C78(H78),
 C78(H78A)
7.b Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C26B(H26C,H26D), C28A(H28A,H28B), C28B(H28C,H28D), C37A(H37A,
 H37B), C37B(H37C,H37D), C39A(H39A,H39B), C39B(H39C,H39D), C66A(H66A,H66B),
 C66B(H66C,H66D), C68A(H68A,H68B), C68B(H68C,H68D), C77A(H77A,H77B), C77B(H77C,
 H77D), C79A(H79A,H79B), C79B(H79C,H79D)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C16(H16), C43(H43), C48(H48), C53(H53), C56(H56)
7.d Idealised Me refined as rotating group:
 C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F), C29A(H29A,H29B,H29C), C29B(H29D,
 H29E,H29F), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C40A(H40A,H40B,H40C),
 C40B(H40D,H40E,H40F), C65A(H65A,H65B,H65C), C65B(H65D,H65E,H65F), C69A(H69A,
 H69B,H69C), C69B(H69D,H69E,H69F), C76A(H76A,H76B,H76C), C76B(H76D,H76E,H76F),
 C80A(H80A,H80B,H80C), C80B(H80D,H80E,H80F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.52341(15) 0.33012(15) 0.58559(12) 0.0701(6) Uani 1 1 d D U . . .
F2 F 0.51065(16) 0.45011(15) 0.55166(11) 0.0719(6) Uani 1 1 d D U . . .
F3 F 0.38036(16) 0.32765(16) 0.66701(13) 0.0766(6) Uani 1 1 d D U . . .
F4 F 0.37153(15) 0.45257(16) 0.64935(14) 0.0772(6) Uani 1 1 d D U . . .
F5A F 0.3547(5) 0.3086(5) 0.5003(3) 0.118(2) Uani 0.718(6) 1 d D U P A 1
F5B F 0.3415(9) 0.2744(7) 0.5253(7) 0.079(3) Uani 0.282(6) 1 d D U P A 2
F6A F 0.3154(5) 0.4269(5) 0.5107(4) 0.109(2) Uani 0.718(6) 1 d D U P A 1
F6B F 0.3315(13) 0.3958(12) 0.4931(8) 0.096(4) Uani 0.282(6) 1 d D U P A 2
F7A F 0.2169(4) 0.2482(4) 0.5820(5) 0.140(3) Uani 0.718(6) 1 d D U P A 1
F7B F 0.2029(9) 0.2850(12) 0.6161(7) 0.109(4) Uani 0.282(6) 1 d D U P A 2
F8A F 0.1876(5) 0.3658(4) 0.6097(3) 0.0982(19) Uani 0.718(6) 1 d D U P A 1
F8B F 0.1927(12) 0.3970(11) 0.5879(11) 0.115(5) Uani 0.282(6) 1 d D U P A 2
F9A F 0.1630(4) 0.2235(5) 0.4528(6) 0.211(4) Uani 0.718(6) 1 d D U P A 1
F9B F 0.0498(12) 0.2872(15) 0.5149(10) 0.098(4) Uani 0.282(6) 1 d D U P A 2
F10A F 0.0561(7) 0.2606(6) 0.5157(6) 0.120(3) Uani 0.718(6) 1 d D U P A 1
F10B F 0.1113(11) 0.4083(11) 0.5038(8) 0.105(4) Uani 0.282(6) 1 d D U P A 2
F11A F 0.0386(6) 0.3066(7) 0.3866(6) 0.171(4) Uani 0.718(6) 1 d D U P A 1
F11B F 0.0583(17) 0.3297(19) 0.3761(15) 0.161(6) Uani 0.282(6) 1 d D U P A 2
F12A F 0.1908(4) 0.3698(5) 0.3918(3) 0.149(3) Uani 0.718(6) 1 d D U P A 1
F12B F 0.0640(16) 0.2256(13) 0.4067(14) 0.219(6) Uani 0.282(6) 1 d D U P A 2
F13A F 0.1125(8) 0.4103(7) 0.4717(6) 0.175(3) Uani 0.718(6) 1 d D U P A 1
F13B F 0.1999(9) 0.2829(12) 0.3912(7) 0.126(4) Uani 0.282(6) 1 d D U P A 2
O1 O 0.8223(2) 0.24507(19) 0.98983(17) 0.0777(8) Uani 1 1 d . . . . .
O2 O 0.94080(18) 0.54013(18) 1.05244(14) 0.0665(7) Uani 1 1 d . . . . .
O3 O 0.94529(17) 0.60774(17) 0.95507(15) 0.0645(6) Uani 1 1 d . . . . .
O4 O 0.7761(2) 0.6248(2) 1.03315(16) 0.0774(8) Uani 1 1 d . . . . .
O5 O 0.8609(3) 0.7447(2) 1.0242(2) 0.1035(12) Uani 1 1 d . . . . .
O6 O 0.7205(3) 0.8910(2) 0.8279(2) 0.0942(10) Uani 1 1 d . . . . .
O7 O 0.5479(2) 0.7469(2) 0.61603(17) 0.0804(8) Uani 1 1 d . . . . .
O8 O 0.6247(2) 0.15653(19) 0.77060(19) 0.0808(8) Uani 1 1 d . . . . .
N1 N 0.7248(2) 0.1994(2) 0.87974(19) 0.0651(8) Uani 1 1 d D . . . .
N2 N 0.90978(19) 0.5519(2) 0.98948(16) 0.0568(7) Uani 1 1 d . . . . .
N3 N 0.8061(3) 0.6814(3) 0.9975(2) 0.0744(9) Uani 1 1 d . . . . .
N4 N 0.6341(3) 0.8206(2) 0.7209(2) 0.0713(9) Uani 1 1 d D . . . .
N5 N 0.56088(19) 0.43836(19) 0.67208(16) 0.0547(7) Uani 1 1 d D . . . .
C1 C 0.7753(2) 0.2608(3) 0.9340(2) 0.0662(10) Uani 1 1 d . . . . .
C2 C 0.7692(2) 0.3459(2) 0.9205(2) 0.0563(8) Uani 1 1 d . . . . .
C3 C 0.8284(2) 0.4117(2) 0.9640(2) 0.0581(9) Uani 1 1 d . . . . .
H3 H 0.871036 0.401445 1.005120 0.070 Uiso 1 1 calc R . . . .
C4 C 0.8272(2) 0.4919(2) 0.94936(18) 0.0529(8) Uani 1 1 d . . . . .
C5 C 0.7613(2) 0.5143(2) 0.89411(18) 0.0516(8) Uani 1 1 d . . . . .
C6 C 0.7452(2) 0.5969(2) 0.87499(19) 0.0522(8) Uani 1 1 d . . . . .
C7 C 0.7716(3) 0.6739(3) 0.9160(2) 0.0605(9) Uani 1 1 d . . . . .
C8 C 0.7558(3) 0.7462(2) 0.8890(2) 0.0653(9) Uani 1 1 d . . . . .
H8 H 0.777728 0.795972 0.920091 0.078 Uiso 1 1 calc R . . . .
C9 C 0.7091(3) 0.7484(2) 0.8180(2) 0.0604(9) Uani 1 1 d . . . . .
C10 C 0.6897(3) 0.8252(3) 0.7913(3) 0.0727(11) Uani 1 1 d . . . . .
C11 C 0.5960(3) 0.7467(3) 0.6763(2) 0.0654(10) Uani 1 1 d . . . . .
C12 C 0.6160(2) 0.6699(2) 0.70416(19) 0.0552(8) Uani 1 1 d . . . . .
C13 C 0.5742(2) 0.5962(2) 0.66266(19) 0.0566(8) Uani 1 1 d . . . . .
H13 H 0.536390 0.594824 0.615594 0.068 Uiso 1 1 calc R . . . .
C14 C 0.5898(2) 0.5241(2) 0.69263(19) 0.0529(8) Uani 1 1 d . . . . .
C15 C 0.5982(2) 0.3952(2) 0.73064(19) 0.0519(8) Uani 1 1 d . . . . .
C16 C 0.6016(2) 0.3130(2) 0.7409(2) 0.0561(8) Uani 1 1 d . . . . .
H16 H 0.568247 0.269446 0.705434 0.067 Uiso 1 1 calc R . . . .
C17 C 0.6562(2) 0.2988(2) 0.8055(2) 0.0555(8) Uani 1 1 d . . . . .
C18 C 0.6656(3) 0.2131(3) 0.8158(2) 0.0659(10) Uani 1 1 d . . . . .
C19 C 0.7090(2) 0.3623(2) 0.85932(19) 0.0522(8) Uani 1 1 d . . . . .
C20 C 0.7048(2) 0.4441(2) 0.84924(17) 0.0488(7) Uani 1 1 d . . . . .
C21 C 0.6485(2) 0.4547(2) 0.78429(18) 0.0495(7) Uani 1 1 d . . . . .
C22 C 0.6457(2) 0.5307(2) 0.76123(19) 0.0510(8) Uani 1 1 d . . . . .
C23 C 0.6923(2) 0.6023(2) 0.80378(19) 0.0498(7) Uani 1 1 d . . . . .
C24 C 0.6744(2) 0.6741(2) 0.77474(19) 0.0536(8) Uani 1 1 d . . . . .
C25A C 0.889(3) 0.130(3) 0.826(3) 0.107(8) Uani 0.336(17) 1 d D U P B 1
H25A H 0.854176 0.097963 0.780306 0.160 Uiso 0.336(17) 1 calc GR . P B 1
H25B H 0.955200 0.120939 0.833065 0.160 Uiso 0.336(17) 1 calc GR . P B 1
H25C H 0.889237 0.188322 0.821725 0.160 Uiso 0.336(17) 1 calc GR . P B 1
C25B C 0.8879(17) 0.1487(14) 0.8213(17) 0.129(7) Uani 0.664(17) 1 d D U P B 2
H25D H 0.853808 0.155841 0.772665 0.193 Uiso 0.664(17) 1 calc GR . P B 2
H25E H 0.944301 0.124551 0.813466 0.193 Uiso 0.664(17) 1 calc GR . P B 2
H25F H 0.908936 0.202098 0.850489 0.193 Uiso 0.664(17) 1 calc GR . P B 2
C26A C 0.8403(9) 0.1044(16) 0.8908(11) 0.090(6) Uani 0.336(17) 1 d D U P B 1
H26A H 0.877399 0.136336 0.936484 0.108 Uiso 0.336(17) 1 calc R . P B 1
H26B H 0.843189 0.046082 0.895485 0.108 Uiso 0.336(17) 1 calc R . P B 1
C26B C 0.8246(11) 0.0956(8) 0.8611(12) 0.146(6) Uani 0.664(17) 1 d D U P B 2
H26C H 0.865562 0.082892 0.905116 0.175 Uiso 0.664(17) 1 calc R . P B 2
H26D H 0.803930 0.043731 0.828290 0.175 Uiso 0.664(17) 1 calc R . P B 2
C27 C 0.7384(3) 0.1135(3) 0.8889(3) 0.0812(12) Uani 1 1 d D U . . .
H27 H 0.720429 0.094076 0.834567 0.097 Uiso 0.336(17) 1 calc R . P B 1
H27A H 0.689279 0.084007 0.847232 0.097 Uiso 0.664(17) 1 calc R . P B 2
C28A C 0.6520(13) 0.0662(9) 0.9124(15) 0.096(5) Uani 0.336(17) 1 d D U P B 1
H28A H 0.672180 0.020389 0.937894 0.115 Uiso 0.336(17) 1 calc R . P B 1
H28B H 0.609444 0.041540 0.866137 0.115 Uiso 0.336(17) 1 calc R . P B 1
C28B C 0.6964(7) 0.0769(5) 0.9531(5) 0.085(3) Uani 0.664(17) 1 d D U P B 2
H28C H 0.700823 0.018300 0.949570 0.102 Uiso 0.664(17) 1 calc R . P B 2
H28D H 0.737104 0.103315 0.999657 0.102 Uiso 0.664(17) 1 calc R . P B 2
C29A C 0.592(3) 0.103(3) 0.961(3) 0.115(11) Uani 0.336(17) 1 d D U P B 1
H29A H 0.566893 0.146494 0.936086 0.172 Uiso 0.336(17) 1 calc GR . P B 1
H29B H 0.630754 0.125950 1.008435 0.172 Uiso 0.336(17) 1 calc GR . P B 1
H29C H 0.538074 0.060853 0.970278 0.172 Uiso 0.336(17) 1 calc GR . P B 1
C29B C 0.5961(12) 0.0826(14) 0.9610(14) 0.103(5) Uani 0.664(17) 1 d D U P B 2
H29D H 0.554124 0.056477 0.915695 0.154 Uiso 0.664(17) 1 calc GR . P B 2
H29E H 0.590722 0.140263 0.968335 0.154 Uiso 0.664(17) 1 calc GR . P B 2
H29F H 0.576402 0.054694 1.004396 0.154 Uiso 0.664(17) 1 calc GR . P B 2
C30 C 0.4990(2) 0.4008(2) 0.60663(19) 0.0576(8) Uani 1 1 d D U . . .
C31 C 0.3919(2) 0.3845(2) 0.61798(19) 0.0602(8) Uani 1 1 d D U . . .
C32 C 0.3200(3) 0.3549(3) 0.5466(2) 0.0822(12) Uani 1 1 d D U . . .
C33A C 0.2160(4) 0.3199(6) 0.5585(4) 0.0780(17) Uani 0.718(6) 1 d D U P A 1
C33B C 0.2126(8) 0.3285(12) 0.5571(9) 0.088(3) Uani 0.282(6) 1 d D U P A 2
C34A C 0.1407(5) 0.2870(5) 0.4897(4) 0.106(2) Uani 0.718(6) 1 d D U P A 1
C34B C 0.1299(9) 0.3306(11) 0.4952(7) 0.097(3) Uani 0.282(6) 1 d D U P A 2
C35A C 0.1214(6) 0.3456(7) 0.4298(5) 0.139(3) Uani 0.718(6) 1 d D U P A 1
C35B C 0.1309(12) 0.3013(13) 0.4143(8) 0.120(4) Uani 0.282(6) 1 d D U P A 2
C36A C 0.740(2) 0.918(2) 0.6113(14) 0.177(11) Uani 0.493(14) 1 d D U P C 1
H36A H 0.691066 0.897905 0.568233 0.266 Uiso 0.493(14) 1 calc GR . P C 1
H36B H 0.768884 0.872083 0.628336 0.266 Uiso 0.493(14) 1 calc GR . P C 1
H36C H 0.790561 0.959763 0.596533 0.266 Uiso 0.493(14) 1 calc GR . P C 1
C36B C 0.7748(11) 0.9243(15) 0.6456(12) 0.124(6) Uani 0.507(14) 1 d D U P C 2
H36D H 0.804094 0.934011 0.599601 0.186 Uiso 0.507(14) 1 calc GR . P C 2
H36E H 0.786144 0.871910 0.662400 0.186 Uiso 0.507(14) 1 calc GR . P C 2
H36F H 0.803687 0.968558 0.684595 0.186 Uiso 0.507(14) 1 calc GR . P C 2
C37A C 0.6950(11) 0.9537(8) 0.6734(12) 0.119(5) Uani 0.493(14) 1 d D U P C 1
H37A H 0.744048 0.969612 0.717928 0.143 Uiso 0.493(14) 1 calc R . P C 1
H37B H 0.673837 1.004077 0.657986 0.143 Uiso 0.493(14) 1 calc R . P C 1
C37B C 0.6693(10) 0.9218(10) 0.6306(9) 0.118(5) Uani 0.507(14) 1 d D U P C 2
H37C H 0.642928 0.882511 0.586194 0.142 Uiso 0.507(14) 1 calc R . P C 2
H37D H 0.659137 0.976539 0.617693 0.142 Uiso 0.507(14) 1 calc R . P C 2
C38 C 0.6124(4) 0.8981(3) 0.6942(3) 0.0920(14) Uani 1 1 d D U . . .
H38 H 0.571375 0.879548 0.645100 0.110 Uiso 0.493(14) 1 calc R . P C 1
H38A H 0.644125 0.939870 0.736264 0.110 Uiso 0.507(14) 1 calc R . P C 2
C39A C 0.5451(9) 0.9338(7) 0.7409(9) 0.098(4) Uani 0.493(14) 1 d D U P C 1
H39A H 0.581605 0.957564 0.789841 0.118 Uiso 0.493(14) 1 calc R . P C 1
H39B H 0.523028 0.978850 0.715385 0.118 Uiso 0.493(14) 1 calc R . P C 1
C39B C 0.5124(8) 0.9060(10) 0.6893(10) 0.110(4) Uani 0.507(14) 1 d D U P C 2
H39C H 0.476223 0.867424 0.647126 0.132 Uiso 0.507(14) 1 calc R . P C 2
H39D H 0.508442 0.961953 0.676238 0.132 Uiso 0.507(14) 1 calc R . P C 2
C40A C 0.460(2) 0.874(2) 0.754(2) 0.133(10) Uani 0.493(14) 1 d D U P C 1
H40A H 0.461995 0.820067 0.730324 0.199 Uiso 0.493(14) 1 calc GR . P C 1
H40B H 0.401012 0.891667 0.733186 0.199 Uiso 0.493(14) 1 calc GR . P C 1
H40C H 0.459255 0.871175 0.808312 0.199 Uiso 0.493(14) 1 calc GR . P C 1
C40B C 0.462(2) 0.891(2) 0.7558(18) 0.124(7) Uani 0.507(14) 1 d D U P C 2
H40D H 0.392520 0.886451 0.741567 0.186 Uiso 0.507(14) 1 calc GR . P C 2
H40E H 0.485143 0.937546 0.794209 0.186 Uiso 0.507(14) 1 calc GR . P C 2
H40F H 0.474924 0.840877 0.775592 0.186 Uiso 0.507(14) 1 calc GR . P C 2
F14 F -0.12604(15) 0.32590(15) 0.73477(13) 0.0756(6) Uani 1 1 d D U . . .
F15 F -0.16408(13) 0.44603(15) 0.73369(12) 0.0703(6) Uani 1 1 d D U . . .
F16 F -0.03668(16) 0.34729(18) 0.61464(13) 0.0853(8) Uani 1 1 d D U . . .
F17 F -0.05004(18) 0.47437(18) 0.61804(13) 0.0859(7) Uani 1 1 d D U . . .
F18 F -0.24454(18) 0.3135(2) 0.60515(15) 0.0990(9) Uani 1 1 d D U . . .
F19 F -0.23685(19) 0.4398(2) 0.58747(15) 0.1027(10) Uani 1 1 d D U . . .
F20B F -0.1536(2) 0.2864(3) 0.48934(17) 0.1233(12) Uani 1 1 d D U . . .
F21B F -0.1144(3) 0.4133(3) 0.47713(16) 0.1424(16) Uani 1 1 d D U . . .
F22A F -0.3301(9) 0.2776(7) 0.4549(7) 0.124(4) Uani 0.449(9) 1 d D U P D 1
F23A F -0.3324(7) 0.4028(9) 0.4580(5) 0.115(3) Uani 0.449(9) 1 d D U P D 1
F24A F -0.2215(11) 0.2910(11) 0.3404(8) 0.147(5) Uani 0.449(9) 1 d D U P D 1
F25A F -0.2268(8) 0.4194(8) 0.3435(4) 0.153(4) Uani 0.449(9) 1 d D U P D 1
F26A F -0.3547(13) 0.3362(17) 0.3206(11) 0.136(6) Uani 0.449(9) 1 d D U P D 1
O9 O 0.44897(19) 0.25643(19) 0.84967(19) 0.0797(8) Uani 1 1 d . . . . .
O10B O 0.5539(5) 0.5492(7) 0.9421(4) 0.071(2) Uani 0.870(5) 1 d D U P E 1
O11B O 0.4368(3) 0.6034(3) 0.9771(2) 0.0658(10) Uani 0.870(5) 1 d D U P E 1
O12B O 0.4809(3) 0.6464(3) 0.8243(3) 0.0736(11) Uani 0.870(5) 1 d D U P E 1
O13B O 0.4961(3) 0.7560(3) 0.9004(3) 0.0929(13) Uani 0.870(5) 1 d D U P E 1
O14 O 0.2231(2) 0.8931(2) 0.8527(3) 0.1042(12) Uani 1 1 d . . . . .
O15 O -0.0790(2) 0.7424(2) 0.7796(2) 0.0876(9) Uani 1 1 d . . . . .
O16 O 0.1317(2) 0.16025(19) 0.7609(2) 0.0904(10) Uani 1 1 d . . . . .
N6 N 0.2901(2) 0.2061(2) 0.8082(2) 0.0696(8) Uani 1 1 d D . . . .
N7B N 0.4687(2) 0.5545(2) 0.9364(2) 0.0607(10) Uani 0.870(5) 1 d D U P E 1
N8B N 0.4484(2) 0.6956(2) 0.8632(2) 0.0697(11) Uani 0.870(5) 1 d D U P E 1
N9 N 0.0713(2) 0.8192(2) 0.8155(2) 0.0800(10) Uani 1 1 d D . . . .
N10 N -0.00852(18) 0.4375(2) 0.76030(16) 0.0569(7) Uani 1 1 d D . . . .
C41 C 0.3685(3) 0.2700(3) 0.8332(2) 0.0656(9) Uani 1 1 d . . . . .
C42 C 0.3494(2) 0.3535(2) 0.83825(19) 0.0548(8) Uani 1 1 d . . . . .
C43 C 0.4180(2) 0.4189(2) 0.8726(2) 0.0588(9) Uani 1 1 d . . . . .
H43 H 0.479786 0.409574 0.891243 0.071 Uiso 1 1 calc R . . . .
C44 C 0.4000(2) 0.4973(2) 0.8808(2) 0.0595(9) Uani 1 1 d D . . . .
C45 C 0.3133(2) 0.5200(2) 0.85120(18) 0.0505(8) Uani 1 1 d . . . . .
C46 C 0.2853(2) 0.6018(2) 0.85047(19) 0.0538(8) Uani 1 1 d . . . . .
C47 C 0.3410(3) 0.6813(3) 0.8620(3) 0.0709(11) Uani 1 1 d D . . . .
C48 C 0.3044(3) 0.7523(3) 0.8618(3) 0.0742(11) Uani 1 1 d . . . . .
H48 H 0.346999 0.803561 0.874209 0.089 Uiso 1 1 calc R . . . .
C49 C 0.2073(3) 0.7506(2) 0.8441(2) 0.0630(9) Uani 1 1 d . . . . .
C50 C 0.1703(3) 0.8266(3) 0.8387(3) 0.0772(11) Uani 1 1 d . . . . .
C51 C 0.0070(3) 0.7444(3) 0.7977(2) 0.0716(11) Uani 1 1 d . . . . .
C52 C 0.0454(2) 0.6678(2) 0.8011(2) 0.0583(9) Uani 1 1 d . . . . .
C53 C -0.0154(2) 0.5940(3) 0.77866(19) 0.0592(9) Uani 1 1 d . . . . .
H53 H -0.082018 0.591233 0.763194 0.071 Uiso 1 1 calc R . . . .
C54 C 0.0242(2) 0.5230(2) 0.77936(18) 0.0533(8) Uani 1 1 d . . . . .
C55 C 0.0719(2) 0.3968(2) 0.77045(19) 0.0555(8) Uani 1 1 d . . . . .
C56 C 0.0865(3) 0.3162(2) 0.7651(2) 0.0597(9) Uani 1 1 d . . . . .
H56 H 0.035062 0.271654 0.747866 0.072 Uiso 1 1 calc R . . . .
C57 C 0.1790(3) 0.3036(2) 0.7860(2) 0.0593(9) Uani 1 1 d . . . . .
C58 C 0.1958(3) 0.2186(3) 0.7834(2) 0.0693(10) Uani 1 1 d . . . . .
C59 C 0.2580(2) 0.3689(2) 0.81308(19) 0.0540(8) Uani 1 1 d . . . . .
C60 C 0.2437(2) 0.4492(2) 0.81940(18) 0.0519(8) Uani 1 1 d . . . . .
C61 C 0.1495(2) 0.4585(2) 0.79664(18) 0.0517(8) Uani 1 1 d . . . . .
C62 C 0.1216(2) 0.5323(2) 0.80389(18) 0.0505(8) Uani 1 1 d . . . . .
C63 C 0.1859(2) 0.6042(2) 0.82895(18) 0.0500(7) Uani 1 1 d . . . . .
C64 C 0.1462(2) 0.6753(2) 0.82585(19) 0.0554(8) Uani 1 1 d . . . . .
C65A C 0.2834(14) 0.1242(13) 0.9471(7) 0.152(7) Uani 0.748(13) 1 d D U P F 1
H65A H 0.217204 0.092859 0.938255 0.229 Uiso 0.748(13) 1 calc GR . P F 1
H65B H 0.282375 0.182724 0.946526 0.229 Uiso 0.748(13) 1 calc GR . P F 1
H65C H 0.314155 0.114003 0.995957 0.229 Uiso 0.748(13) 1 calc GR . P F 1
C65B C 0.305(2) 0.131(2) 0.9511(12) 0.082(6) Uani 0.252(13) 1 d D U P F 2
H65D H 0.300302 0.188376 0.949855 0.123 Uiso 0.252(13) 1 calc GR . P F 2
H65E H 0.372541 0.126405 0.964510 0.123 Uiso 0.252(13) 1 calc GR . P F 2
H65F H 0.266371 0.106327 0.988340 0.123 Uiso 0.252(13) 1 calc GR . P F 2
C66A C 0.3388(6) 0.0983(4) 0.8870(5) 0.101(2) Uani 0.748(13) 1 d D U P F 1
H66A H 0.334080 0.038202 0.885048 0.122 Uiso 0.748(13) 1 calc R . P F 1
H66B H 0.407578 0.123988 0.900654 0.122 Uiso 0.748(13) 1 calc R . P F 1
C66B C 0.2687(18) 0.0863(11) 0.8762(9) 0.100(6) Uani 0.252(13) 1 d D U P F 2
H66C H 0.282188 0.030205 0.877230 0.121 Uiso 0.252(13) 1 calc R . P F 2
H66D H 0.197794 0.081103 0.868884 0.121 Uiso 0.252(13) 1 calc R . P F 2
C67 C 0.3054(4) 0.1200(3) 0.8106(3) 0.0903(13) Uani 1 1 d D U . . .
H67 H 0.239304 0.085966 0.797682 0.108 Uiso 0.748(13) 1 calc R . P F 1
H67A H 0.376113 0.130789 0.828260 0.108 Uiso 0.252(13) 1 calc R . P F 2
C68A C 0.3602(8) 0.0938(6) 0.7490(6) 0.118(3) Uani 0.748(13) 1 d D U P F 1
H68A H 0.426868 0.125709 0.758415 0.142 Uiso 0.748(13) 1 calc R . P F 1
H68B H 0.363857 0.035463 0.752283 0.142 Uiso 0.748(13) 1 calc R . P F 1
C68B C 0.305(2) 0.0806(13) 0.7354(10) 0.111(7) Uani 0.252(13) 1 d D U P F 2
H68C H 0.237533 0.066708 0.711691 0.133 Uiso 0.252(13) 1 calc R . P F 2
H68D H 0.327214 0.028146 0.741533 0.133 Uiso 0.252(13) 1 calc R . P F 2
C69A C 0.3200(12) 0.1034(11) 0.6721(6) 0.150(6) Uani 0.748(13) 1 d D U P F 1
H69A H 0.347933 0.070338 0.636521 0.225 Uiso 0.748(13) 1 calc GR . P F 1
H69B H 0.335421 0.161096 0.662658 0.225 Uiso 0.748(13) 1 calc GR . P F 1
H69C H 0.249892 0.085026 0.666021 0.225 Uiso 0.748(13) 1 calc GR . P F 1
C69B C 0.362(3) 0.123(2) 0.6815(16) 0.106(8) Uani 0.252(13) 1 d D U P F 2
H69D H 0.380178 0.082308 0.646501 0.159 Uiso 0.252(13) 1 calc GR . P F 2
H69E H 0.420369 0.158013 0.708387 0.159 Uiso 0.252(13) 1 calc GR . P F 2
H69F H 0.323423 0.156422 0.653549 0.159 Uiso 0.252(13) 1 calc GR . P F 2
C70 C -0.0979(2) 0.4017(3) 0.7170(2) 0.0609(9) Uani 1 1 d D U . . .
C71 C -0.0935(2) 0.4011(3) 0.6320(2) 0.0641(9) Uani 1 1 d D U . . .
C72 C -0.1907(3) 0.3777(3) 0.5805(2) 0.0733(11) Uani 1 1 d D U . . .
C73 C -0.1826(3) 0.3581(3) 0.4975(2) 0.0857(13) Uani 1 1 d D U . . .
C74 C -0.2749(3) 0.3514(4) 0.4424(2) 0.0972(14) Uani 1 1 d D U . . .
C75A C -0.2705(11) 0.3477(10) 0.3587(6) 0.112(3) Uani 0.449(9) 1 d D U P D 1
C76A C -0.021(2) 0.899(3) 0.9384(14) 0.138(8) Uani 0.477(16) 1 d D U P G 1
H76A H -0.089236 0.883167 0.918724 0.207 Uiso 0.477(16) 1 calc GR . P G 1
H76B H -0.013252 0.935540 0.984482 0.207 Uiso 0.477(16) 1 calc GR . P G 1
H76C H 0.004935 0.849743 0.949234 0.207 Uiso 0.477(16) 1 calc GR . P G 1
C76B C 0.007(2) 0.900(3) 0.9447(10) 0.137(7) Uani 0.523(16) 1 d D U P G 2
H76D H 0.006518 0.841939 0.948843 0.205 Uiso 0.523(16) 1 calc GR . P G 2
H76E H -0.035251 0.919448 0.978393 0.205 Uiso 0.523(16) 1 calc GR . P G 2
H76F H 0.073004 0.931313 0.958627 0.205 Uiso 0.523(16) 1 calc GR . P G 2
C77A C 0.0323(12) 0.9413(8) 0.8823(7) 0.116(4) Uani 0.477(16) 1 d D U P G 1
H77A H 0.100053 0.960229 0.905165 0.139 Uiso 0.477(16) 1 calc R . P G 1
H77B H 0.005327 0.990856 0.872923 0.139 Uiso 0.477(16) 1 calc R . P G 1
C77B C -0.0272(11) 0.9126(9) 0.8664(8) 0.124(4) Uani 0.523(16) 1 d D U P G 2
H77C H -0.091527 0.877239 0.852305 0.149 Uiso 0.523(16) 1 calc R . P G 2
H77D H -0.035957 0.970078 0.865327 0.149 Uiso 0.523(16) 1 calc R . P G 2
C78 C 0.0335(4) 0.8962(3) 0.8085(4) 0.1080(17) Uani 1 1 d D U . . .
H78 H -0.036697 0.874748 0.792430 0.130 Uiso 0.477(16) 1 calc R . P G 1
H78A H 0.092773 0.939254 0.823235 0.130 Uiso 0.523(16) 1 calc R . P G 2
C79A C 0.0622(13) 0.9390(9) 0.7437(8) 0.128(4) Uani 0.477(16) 1 d D U P G 1
H79A H 0.130136 0.967403 0.756260 0.153 Uiso 0.477(16) 1 calc R . P G 1
H79B H 0.022711 0.981639 0.736476 0.153 Uiso 0.477(16) 1 calc R . P G 1
C79B C 0.0067(14) 0.9090(12) 0.7289(8) 0.143(5) Uani 0.523(16) 1 d D U P G 2
H79C H -0.015289 0.961887 0.727384 0.172 Uiso 0.523(16) 1 calc R . P G 2
H79D H -0.048672 0.865376 0.707779 0.172 Uiso 0.523(16) 1 calc R . P G 2
C80A C 0.053(2) 0.8880(18) 0.6712(12) 0.143(7) Uani 0.477(16) 1 d D U P G 1
H80A H 0.089428 0.919345 0.636160 0.214 Uiso 0.477(16) 1 calc GR . P G 1
H80B H -0.014798 0.872712 0.650182 0.214 Uiso 0.477(16) 1 calc GR . P G 1
H80C H 0.079237 0.838438 0.679488 0.214 Uiso 0.477(16) 1 calc GR . P G 1
C80B C 0.084(2) 0.909(2) 0.6796(13) 0.173(11) Uani 0.523(16) 1 d D U P G 2
H80D H 0.071477 0.942048 0.637844 0.260 Uiso 0.523(16) 1 calc GR . P G 2
H80E H 0.083967 0.853061 0.659967 0.260 Uiso 0.523(16) 1 calc GR . P G 2
H80F H 0.146301 0.933072 0.708420 0.260 Uiso 0.523(16) 1 calc GR . P G 2
O13A O 0.417(2) 0.6338(15) 0.9858(16) 0.075(7) Uani 0.130(5) 1 d D U P E 2
N8A N 0.4105(13) 0.6828(13) 0.9366(10) 0.090(7) Uani 0.130(5) 1 d D U P E 2
O12A O 0.4773(16) 0.7448(13) 0.951(2) 0.088(8) Uani 0.130(5) 1 d D U P E 2
N7A N 0.4923(11) 0.5601(11) 0.8796(11) 0.055(5) Uani 0.130(5) 1 d D U P E 2
O11A O 0.560(3) 0.546(4) 0.923(3) 0.061(10) Uani 0.130(5) 1 d D U P E 2
O10A O 0.500(2) 0.6215(17) 0.8450(17) 0.071(7) Uani 0.130(5) 1 d D U P E 2
F22B F -0.3481(6) 0.3160(10) 0.4711(5) 0.134(4) Uani 0.551(9) 1 d D U P D 2
F23B F -0.2744(10) 0.4310(6) 0.4330(6) 0.157(4) Uani 0.551(9) 1 d D U P D 2
C75B C -0.2725(9) 0.3103(9) 0.3645(5) 0.118(3) Uani 0.551(9) 1 d D U P D 2
F25B F -0.1899(7) 0.3355(10) 0.3403(6) 0.146(5) Uani 0.551(9) 1 d D U P D 2
F24B F -0.2836(8) 0.2297(6) 0.3671(5) 0.153(3) Uani 0.551(9) 1 d D U P D 2
F26B F -0.3442(12) 0.3197(15) 0.3186(8) 0.144(5) Uani 0.551(9) 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C30 1.330(4) . ?
F2 C30 1.340(4) . ?
F3 C31 1.344(4) . ?
F4 C31 1.327(4) . ?
F5A C32 1.293(7) . ?
F5B C32 1.464(12) . ?
F6A C32 1.414(8) . ?
F6B C32 1.230(13) . ?
F7A C33A 1.301(9) . ?
F7B C33B 1.336(15) . ?
F8A C33A 1.303(8) . ?
F8B C33B 1.325(17) . ?
F9A C34A 1.318(9) . ?
F9B C34B 1.334(16) . ?
F10A C34A 1.351(10) . ?
F10B C34B 1.370(17) . ?
F11A C35A 1.365(10) . ?
F11B C35B 1.354(17) . ?
F12A C35A 1.286(10) . ?
F12B C35B 1.423(18) . ?
F13A C35A 1.306(13) . ?
F13B C35B 1.190(15) . ?
O1 C1 1.218(5) . ?
O2 N2 1.215(4) . ?
O3 N2 1.221(4) . ?
O4 N3 1.220(5) . ?
O5 N3 1.224(5) . ?
O6 C10 1.220(5) . ?
O7 C11 1.219(5) . ?
O8 C18 1.216(5) . ?
N1 C1 1.398(6) . ?
N1 C18 1.408(5) . ?
N1 C27 1.499(5) . ?
N2 C4 1.478(5) . ?
N3 C7 1.487(5) . ?
N4 C10 1.409(6) . ?
N4 C11 1.406(6) . ?
N4 C38 1.483(6) . ?
N5 C14 1.423(5) . ?
N5 C15 1.429(4) . ?
N5 C30 1.423(4) . ?
C1 C2 1.474(6) . ?
C2 C3 1.387(5) . ?
C2 C19 1.395(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.409(5) . ?
C5 C6 1.495(5) . ?
C5 C20 1.431(5) . ?
C6 C7 1.402(5) . ?
C6 C23 1.432(5) . ?
C7 C8 1.379(6) . ?
C8 C9 1.381(6) . ?
C9 C10 1.463(6) . ?
C9 C24 1.393(5) . ?
C11 C12 1.474(5) . ?
C12 C13 1.389(5) . ?
C12 C24 1.431(5) . ?
C13 C14 1.398(5) . ?
C14 C22 1.381(5) . ?
C15 C16 1.405(5) . ?
C15 C21 1.372(5) . ?
C16 C17 1.386(5) . ?
C17 C18 1.483(5) . ?
C17 C19 1.425(5) . ?
C19 C20 1.401(5) . ?
C20 C21 1.385(5) . ?
C21 C22 1.368(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.396(5) . ?
C25A C26A 1.472(14) . ?
C25B C26B 1.436(12) . ?
C26A C27 1.483(11) . ?
C26B C27 1.449(9) . ?
C27 C28A 1.457(11) . ?
C27 C28B 1.483(8) . ?
C28A C29A 1.466(15) . ?
C28B C29B 1.469(12) . ?
C30 C31 1.537(5) . ?
C31 C32 1.543(5) . ?
C32 C33A 1.534(7) . ?
C32 C33B 1.549(11) . ?
C33A C34A 1.543(8) . ?
C33B C34B 1.538(12) . ?
C34A C35A 1.544(10) . ?
C34B C35B 1.507(12) . ?
C36A C37A 1.496(14) . ?
C36B C37B 1.488(13) . ?
C37A C38 1.462(11) . ?
C37B C38 1.512(11) . ?
C38 C39A 1.516(10) . ?
C38 C39B 1.446(10) . ?
C39A C40A 1.479(15) . ?
C39B C40B 1.476(14) . ?
F14 C70 1.329(5) . ?
F15 C70 1.344(4) . ?
F16 C71 1.357(4) . ?
F17 C71 1.321(5) . ?
F18 C72 1.334(5) . ?
F19 C72 1.330(5) . ?
F20B C73 1.338(6) . ?
F21B C73 1.315(6) . ?
F22A C74 1.383(11) . ?
F23A C74 1.325(10) . ?
F24A C75A 1.317(15) . ?
F25A C75A 1.307(15) . ?
F26A C75A 1.288(15) . ?
O9 C41 1.216(5) . ?
O10B N7B 1.226(7) . ?
O11B N7B 1.239(5) . ?
O12B N8B 1.229(6) . ?
O13B N8B 1.217(5) . ?
O14 C50 1.215(5) . ?
O15 C51 1.225(5) . ?
O16 C58 1.218(5) . ?
N6 C41 1.403(5) . ?
N6 C58 1.422(5) . ?
N6 C67 1.494(6) . ?
N7B C44 1.476(5) . ?
N8B C47 1.499(5) . ?
N9 C50 1.403(5) . ?
N9 C51 1.399(6) . ?
N9 C78 1.489(6) . ?
N10 C54 1.421(5) . ?
N10 C55 1.434(5) . ?
N10 C70 1.421(4) . ?
C41 C42 1.466(5) . ?
C42 C43 1.382(5) . ?
C42 C59 1.403(5) . ?
C43 C44 1.377(5) . ?
C44 C45 1.416(5) . ?
C44 N7A 1.527(14) . ?
C45 C46 1.491(5) . ?
C45 C60 1.433(5) . ?
C46 C47 1.405(6) . ?
C46 C63 1.432(4) . ?
C47 C48 1.378(6) . ?
C47 N8A 1.575(16) . ?
C48 C49 1.378(5) . ?
C49 C50 1.464(6) . ?
C49 C64 1.387(5) . ?
C51 C52 1.482(6) . ?
C52 C53 1.375(5) . ?
C52 C64 1.434(5) . ?
C53 C54 1.401(5) . ?
C54 C62 1.385(4) . ?
C55 C56 1.397(5) . ?
C55 C61 1.379(5) . ?
C56 C57 1.385(5) . ?
C57 C58 1.479(6) . ?
C57 C59 1.431(5) . ?
C59 C60 1.389(5) . ?
C60 C61 1.398(4) . ?
C61 C62 1.362(5) . ?
C62 C63 1.383(5) . ?
C63 C64 1.405(5) . ?
C65A C66A 1.494(12) . ?
C65B C66B 1.484(14) . ?
C66A C67 1.500(8) . ?
C66B C67 1.456(12) . ?
C67 C68A 1.510(8) . ?
C67 C68B 1.465(12) . ?
C68A C69A 1.471(12) . ?
C68B C69B 1.470(14) . ?
C70 C71 1.542(5) . ?
C71 C72 1.547(5) . ?
C72 C73 1.531(5) . ?
C73 C74 1.538(6) . ?
C74 C75A 1.517(11) . ?
C74 F22B 1.281(10) . ?
C74 F23B 1.350(10) . ?
C74 C75B 1.526(10) . ?
C76A C77A 1.475(14) . ?
C76B C77B 1.485(14) . ?
C77A C78 1.486(11) . ?
C77B C78 1.470(11) . ?
C78 C79A 1.470(11) . ?
C78 C79B 1.485(11) . ?
C79A C80A 1.489(14) . ?
C79B C80B 1.485(14) . ?
O13A N8A 1.258(15) . ?
N8A O12A 1.260(15) . ?
N7A O11A 1.234(16) . ?
N7A O10A 1.231(15) . ?
C75B F25B 1.309(13) . ?
C75B F24B 1.329(14) . ?
C75B F26B 1.280(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C18 124.7(3) . . ?
C1 N1 C27 117.3(3) . . ?
C18 N1 C27 118.0(4) . . ?
O2 N2 O3 124.5(3) . . ?
O2 N2 C4 118.3(3) . . ?
O3 N2 C4 117.1(3) . . ?
O4 N3 O5 124.9(4) . . ?
O4 N3 C7 117.7(4) . . ?
O5 N3 C7 117.4(4) . . ?
C10 N4 C38 117.6(4) . . ?
C11 N4 C10 123.5(3) . . ?
C11 N4 C38 118.8(4) . . ?
C14 N5 C15 109.1(3) . . ?
C30 N5 C14 126.0(3) . . ?
C30 N5 C15 124.8(3) . . ?
O1 C1 N1 121.9(4) . . ?
O1 C1 C2 121.3(4) . . ?
N1 C1 C2 116.8(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 C19 118.0(3) . . ?
C19 C2 C1 120.5(4) . . ?
C4 C3 C2 121.9(3) . . ?
C3 C4 N2 113.9(3) . . ?
C3 C4 C5 123.7(3) . . ?
C5 C4 N2 121.9(3) . . ?
C4 C5 C6 130.6(3) . . ?
C4 C5 C20 111.6(3) . . ?
C20 C5 C6 117.7(3) . . ?
C7 C6 C5 131.2(3) . . ?
C7 C6 C23 110.9(3) . . ?
C23 C6 C5 117.9(3) . . ?
C6 C7 N3 120.7(4) . . ?
C8 C7 N3 114.2(4) . . ?
C8 C7 C6 124.5(3) . . ?
C7 C8 C9 122.0(4) . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 C24 117.7(3) . . ?
C24 C9 C10 120.8(4) . . ?
O6 C10 N4 120.9(4) . . ?
O6 C10 C9 121.8(4) . . ?
N4 C10 C9 117.3(4) . . ?
O7 C11 N4 120.3(4) . . ?
O7 C11 C12 121.3(4) . . ?
N4 C11 C12 118.4(3) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C24 122.6(3) . . ?
C24 C12 C11 118.4(3) . . ?
C12 C13 C14 117.6(3) . . ?
C13 C14 N5 137.0(3) . . ?
C22 C14 N5 105.0(3) . . ?
C22 C14 C13 118.0(3) . . ?
C16 C15 N5 136.0(3) . . ?
C21 C15 N5 105.3(3) . . ?
C21 C15 C16 118.3(3) . . ?
C17 C16 C15 116.5(3) . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C19 123.6(3) . . ?
C19 C17 C18 118.5(3) . . ?
O8 C18 N1 120.9(4) . . ?
O8 C18 C17 121.6(4) . . ?
N1 C18 C17 117.6(4) . . ?
C2 C19 C17 121.8(3) . . ?
C2 C19 C20 118.4(3) . . ?
C20 C19 C17 119.7(3) . . ?
C19 C20 C5 125.8(3) . . ?
C21 C20 C5 119.5(3) . . ?
C21 C20 C19 114.2(3) . . ?
C15 C21 C20 127.6(3) . . ?
C22 C21 C15 110.2(3) . . ?
C22 C21 C20 121.8(3) . . ?
C14 C22 C23 127.0(3) . . ?
C21 C22 C14 110.4(3) . . ?
C21 C22 C23 122.7(3) . . ?
C22 C23 C6 118.9(3) . . ?
C22 C23 C24 114.8(3) . . ?
C24 C23 C6 126.0(3) . . ?
C9 C24 C12 121.4(3) . . ?
C9 C24 C23 118.6(3) . . ?
C23 C24 C12 119.9(3) . . ?
C25A C26A C27 116.5(19) . . ?
C25B C26B C27 125.8(11) . . ?
C26A C27 N1 112.9(10) . . ?
C26B C27 N1 113.2(6) . . ?
C26B C27 C28B 124.6(7) . . ?
C28A C27 N1 109.7(7) . . ?
C28A C27 C26A 135.1(12) . . ?
C28B C27 N1 114.7(5) . . ?
C27 C28A C29A 122.3(19) . . ?
C29B C28B C27 117.5(11) . . ?
F1 C30 F2 108.6(3) . . ?
F1 C30 N5 109.2(3) . . ?
F1 C30 C31 108.8(3) . . ?
F2 C30 N5 108.7(3) . . ?
F2 C30 C31 108.3(3) . . ?
N5 C30 C31 113.1(3) . . ?
F3 C31 C30 107.0(3) . . ?
F3 C31 C32 109.0(3) . . ?
F4 C31 F3 107.6(3) . . ?
F4 C31 C30 108.5(3) . . ?
F4 C31 C32 108.8(3) . . ?
C30 C31 C32 115.7(3) . . ?
F5A C32 F6A 104.9(5) . . ?
F5A C32 C31 111.4(4) . . ?
F5A C32 C33A 113.4(5) . . ?
F5B C32 C31 102.4(6) . . ?
F5B C32 C33B 99.2(9) . . ?
F6A C32 C31 104.1(5) . . ?
F6A C32 C33A 105.4(5) . . ?
F6B C32 F5B 107.1(9) . . ?
F6B C32 C31 115.7(10) . . ?
F6B C32 C33B 112.8(10) . . ?
C31 C32 C33B 117.0(7) . . ?
C33A C32 C31 116.3(4) . . ?
F7A C33A F8A 108.8(7) . . ?
F7A C33A C32 106.2(6) . . ?
F7A C33A C34A 94.4(7) . . ?
F8A C33A C32 110.5(6) . . ?
F8A C33A C34A 115.5(6) . . ?
C32 C33A C34A 119.3(6) . . ?
F7B C33B C32 111.2(10) . . ?
F7B C33B C34B 123.9(11) . . ?
F8B C33B F7B 97.3(15) . . ?
F8B C33B C32 102.2(13) . . ?
F8B C33B C34B 86.4(12) . . ?
C34B C33B C32 122.7(11) . . ?
F9A C34A F10A 107.2(8) . . ?
F9A C34A C33A 111.2(6) . . ?
F9A C34A C35A 105.1(8) . . ?
F10A C34A C33A 107.0(7) . . ?
F10A C34A C35A 107.1(7) . . ?
C33A C34A C35A 118.6(7) . . ?
F9B C34B F10B 100.8(16) . . ?
F9B C34B C33B 107.5(13) . . ?
F9B C34B C35B 105.3(12) . . ?
F10B C34B C33B 105.3(12) . . ?
F10B C34B C35B 112.6(13) . . ?
C35B C34B C33B 123.1(12) . . ?
F11A C35A C34A 104.9(8) . . ?
F12A C35A F11A 113.6(9) . . ?
F12A C35A F13A 105.7(10) . . ?
F12A C35A C34A 116.5(8) . . ?
F13A C35A F11A 114.6(11) . . ?
F13A C35A C34A 101.1(8) . . ?
F11B C35B F12B 84.7(17) . . ?
F11B C35B C34B 105.0(15) . . ?
F12B C35B C34B 101.6(14) . . ?
F13B C35B F11B 127.8(19) . . ?
F13B C35B F12B 103.2(18) . . ?
F13B C35B C34B 122.9(14) . . ?
C38 C37A C36A 113.5(16) . . ?
C36B C37B C38 115.6(12) . . ?
N4 C38 C37B 110.1(7) . . ?
N4 C38 C39A 111.9(6) . . ?
C37A C38 N4 114.9(7) . . ?
C37A C38 C39A 118.1(8) . . ?
C39B C38 N4 115.6(6) . . ?
C39B C38 C37B 119.5(9) . . ?
C40A C39A C38 114.4(15) . . ?
C38 C39B C40B 118.2(17) . . ?
C41 N6 C58 123.7(3) . . ?
C41 N6 C67 118.2(3) . . ?
C58 N6 C67 118.1(3) . . ?
O10B N7B O11B 123.2(6) . . ?
O10B N7B C44 118.4(6) . . ?
O11B N7B C44 118.4(3) . . ?
O12B N8B C47 117.0(4) . . ?
O13B N8B O12B 125.0(4) . . ?
O13B N8B C47 117.9(4) . . ?
C50 N9 C78 117.4(4) . . ?
C51 N9 C50 124.2(4) . . ?
C51 N9 C78 118.4(4) . . ?
C54 N10 C55 109.1(3) . . ?
C54 N10 C70 124.6(3) . . ?
C70 N10 C55 123.7(3) . . ?
O9 C41 N6 121.2(4) . . ?
O9 C41 C42 121.5(4) . . ?
N6 C41 C42 117.3(3) . . ?
C43 C42 C41 121.5(3) . . ?
C43 C42 C59 117.4(3) . . ?
C59 C42 C41 120.9(3) . . ?
C44 C43 C42 122.4(3) . . ?
C43 C44 N7B 115.3(3) . . ?
C43 C44 C45 124.1(3) . . ?
C43 C44 N7A 110.5(8) . . ?
C45 C44 N7B 119.4(3) . . ?
C45 C44 N7A 116.0(8) . . ?
C44 C45 C46 130.7(3) . . ?
C44 C45 C60 110.7(3) . . ?
C60 C45 C46 118.6(3) . . ?
C47 C46 C45 131.4(3) . . ?
C47 C46 C63 110.7(3) . . ?
C63 C46 C45 117.8(3) . . ?
C46 C47 N8B 121.0(4) . . ?
C46 C47 N8A 105.3(9) . . ?
C48 C47 N8B 113.4(4) . . ?
C48 C47 C46 124.9(3) . . ?
C48 C47 N8A 109.9(8) . . ?
C49 C48 C47 121.5(4) . . ?
C48 C49 C50 120.8(4) . . ?
C48 C49 C64 118.4(4) . . ?
C64 C49 C50 120.5(3) . . ?
O14 C50 N9 121.5(4) . . ?
O14 C50 C49 121.4(4) . . ?
N9 C50 C49 117.1(4) . . ?
O15 C51 N9 120.8(4) . . ?
O15 C51 C52 120.8(4) . . ?
N9 C51 C52 118.4(3) . . ?
C53 C52 C51 119.3(3) . . ?
C53 C52 C64 123.3(3) . . ?
C64 C52 C51 117.4(3) . . ?
C52 C53 C54 117.9(3) . . ?
C53 C54 N10 137.3(3) . . ?
C62 C54 N10 105.3(3) . . ?
C62 C54 C53 117.4(3) . . ?
C56 C55 N10 136.9(3) . . ?
C61 C55 N10 104.6(3) . . ?
C61 C55 C56 118.3(3) . . ?
C57 C56 C55 117.4(3) . . ?
C56 C57 C58 118.5(3) . . ?
C56 C57 C59 122.9(4) . . ?
C59 C57 C58 118.6(3) . . ?
O16 C58 N6 120.1(4) . . ?
O16 C58 C57 121.8(4) . . ?
N6 C58 C57 118.1(3) . . ?
C42 C59 C57 121.3(4) . . ?
C60 C59 C42 118.6(3) . . ?
C60 C59 C57 120.0(3) . . ?
C59 C60 C45 126.5(3) . . ?
C59 C60 C61 114.8(3) . . ?
C61 C60 C45 118.6(3) . . ?
C55 C61 C60 126.6(3) . . ?
C62 C61 C55 110.9(3) . . ?
C62 C61 C60 122.3(3) . . ?
C61 C62 C54 109.9(3) . . ?
C61 C62 C63 122.4(3) . . ?
C63 C62 C54 127.6(3) . . ?
C62 C63 C46 119.6(3) . . ?
C62 C63 C64 114.5(3) . . ?
C64 C63 C46 125.8(3) . . ?
C49 C64 C52 122.3(3) . . ?
C49 C64 C63 118.4(3) . . ?
C63 C64 C52 119.3(3) . . ?
C65A C66A C67 114.4(9) . . ?
C67 C66B C65B 118.8(17) . . ?
N6 C67 C66A 114.5(4) . . ?
N6 C67 C68A 113.0(5) . . ?
C66A C67 C68A 115.1(6) . . ?
C66B C67 N6 109.6(9) . . ?
C66B C67 C68B 130.2(12) . . ?
C68B C67 N6 111.7(12) . . ?
C69A C68A C67 116.1(10) . . ?
C67 C68B C69B 120.6(19) . . ?
F14 C70 F15 108.5(3) . . ?
F14 C70 N10 109.5(3) . . ?
F14 C70 C71 110.0(3) . . ?
F15 C70 N10 108.4(3) . . ?
F15 C70 C71 107.4(3) . . ?
N10 C70 C71 112.8(3) . . ?
F16 C71 C70 106.5(3) . . ?
F16 C71 C72 108.8(3) . . ?
F17 C71 F16 107.6(3) . . ?
F17 C71 C70 108.4(3) . . ?
F17 C71 C72 108.4(3) . . ?
C70 C71 C72 116.7(3) . . ?
F18 C72 C71 108.9(3) . . ?
F18 C72 C73 109.0(4) . . ?
F19 C72 F18 106.9(3) . . ?
F19 C72 C71 107.7(3) . . ?
F19 C72 C73 108.9(4) . . ?
C73 C72 C71 115.1(3) . . ?
F20B C73 C72 108.4(4) . . ?
F20B C73 C74 107.0(4) . . ?
F21B C73 F20B 106.3(4) . . ?
F21B C73 C72 109.0(4) . . ?
F21B C73 C74 108.9(4) . . ?
C72 C73 C74 116.7(4) . . ?
F22A C74 C73 103.4(7) . . ?
F22A C74 C75A 105.9(9) . . ?
F23A C74 F22A 101.2(8) . . ?
F23A C74 C73 116.2(5) . . ?
F23A C74 C75A 107.2(8) . . ?
C75A C74 C73 120.5(7) . . ?
F22B C74 C73 110.2(6) . . ?
F22B C74 F23B 114.1(8) . . ?
F22B C74 C75B 110.5(8) . . ?
F23B C74 C73 101.0(6) . . ?
F23B C74 C75B 105.5(8) . . ?
C75B C74 C73 115.3(6) . . ?
F24A C75A C74 108.5(11) . . ?
F25A C75A F24A 110.3(15) . . ?
F25A C75A C74 107.8(10) . . ?
F26A C75A F24A 112.5(17) . . ?
F26A C75A F25A 105.1(16) . . ?
F26A C75A C74 112.3(14) . . ?
C76A C77A C78 118.8(18) . . ?
C78 C77B C76B 117.5(14) . . ?
C77A C78 N9 112.6(6) . . ?
C77B C78 N9 113.4(6) . . ?
C77B C78 C79B 121.6(9) . . ?
C79A C78 N9 113.5(8) . . ?
C79A C78 C77A 121.7(9) . . ?
C79B C78 N9 111.6(8) . . ?
C78 C79A C80A 116.8(15) . . ?
C78 C79B C80B 116.1(16) . . ?
O13A N8A C47 134(2) . . ?
O13A N8A O12A 110(2) . . ?
O12A N8A C47 115(2) . . ?
O11A N7A C44 112(3) . . ?
O10A N7A C44 125.8(19) . . ?
O10A N7A O11A 122(3) . . ?
F25B C75B C74 111.1(10) . . ?
F25B C75B F24B 107.8(13) . . ?
F24B C75B C74 109.6(9) . . ?
F26B C75B C74 111.4(11) . . ?
F26B C75B F25B 112.3(14) . . ?
F26B C75B F24B 104.4(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
