# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_3000
_database_code_depnum_ccdc_archive 'CCDC 2083705'
loop_
_audit_author_name
_audit_author_address
'Ze-Jiang Liu'
;Sichuan University
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C93 H133 N7 O14, 2(C2 H3 N)'
_chemical_formula_sum            'C97 H139 N9 O14'
_chemical_formula_weight         1655.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C4A-C4-MGCL2
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4405(6)
_cell_length_b                   19.0973(5)
_cell_length_c                   20.3701(10)
_cell_angle_alpha                70.575(3)
_cell_angle_beta                 74.036(4)
_cell_angle_gamma                84.632(3)
_cell_volume                     4740.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.7940
_cell_measurement_theta_min      4.1920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blcok
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28062
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.931
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  35.00   1.00   10.00    --  -40.08  77.00  60.00  108
  2  ω    -68.00  33.00   1.00   10.00    --  -40.08  57.00 -60.00  101
  3  ω     12.00 113.00   1.00   10.00    --   40.08  57.00-180.00  101
  4  ω     55.00 118.00   1.00   30.00    --  105.48 -30.00  30.00   63
  5  ω     39.00 105.00   1.00   30.00    --  105.48 -61.00 120.00   66
  6  ω     34.00 134.00   1.00   30.00    --  105.48 -30.00-150.00  100
  7  ω     89.00 178.00   1.00   30.00    --  105.48  30.00-120.00   89
  8  ω     23.00 109.00   1.00   30.00    --  105.48 -94.00  90.00   86
  9  ω     36.00 118.00   1.00   30.00    --  105.48-125.00  30.00   82
 10  ω     96.00 178.00   1.00   30.00    --  105.48  45.00-180.00   82
 11  ω    119.00 178.00   1.00   30.00    --  105.48 125.00 150.00   59
 12  ω    108.00 134.00   1.00   30.00    --  105.48 -61.00 120.00   26
 13  ω     70.00 137.00   1.00   30.00    --  105.48 -77.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1160777000
_diffrn_orient_matrix_UB_12      0.0138527000
_diffrn_orient_matrix_UB_13      0.0290556000
_diffrn_orient_matrix_UB_21      0.0174872000
_diffrn_orient_matrix_UB_22      -0.0092601000
_diffrn_orient_matrix_UB_23      0.0740780000
_diffrn_orient_matrix_UB_31      0.0208165000
_diffrn_orient_matrix_UB_32      0.0838997000
_diffrn_orient_matrix_UB_33      -0.0237613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9923
_reflns_number_total             16569
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         16569
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1205
_refine_ls_restrained_S_all      1.404
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3601
_refine_ls_wR_factor_ref         0.3995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C12A
 1.5 with sigma of 0.02
 C14-C15
 1.5 with sigma of 0.02
 C3A-C5A
 2.5 with sigma of 0.02
 C3A-C4A
 1.5 with sigma of 0.02
 C4A-C5A
 1.5 with sigma of 0.02
 C5A-C6A
 1.5 with sigma of 0.02
 C67-C64
 1.5 with sigma of 0.02
 C67-C68
 1.5 with sigma of 0.02
 C68-C69
 1.5 with sigma of 0.02
 C69-C70
 1.5 with sigma of 0.02
 C8A-C7A
 1.5 with sigma of 0.02
 C41-C42
 1.5 with sigma of 0.02
 C42-C43
 1.5 with sigma of 0.02
 C43-C44
 1.5 with sigma of 0.02
 C44-C45
 1.5 with sigma of 0.02
 C45-C46
 1.55 with sigma of 0.02
 C7A-C8A
 1.5 with sigma of 0.02
 C9A-C8A
 1.5 with sigma of 0.02
 C9A-C10A
 1.5 with sigma of 0.02
 C10A-C11A
 1.55 with sigma of 0.02
 C41-C7A
 1.55 with sigma of 0.02
 C44-C46
 2.7 with sigma of 0.02
 C95-C96
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C14, C15, C65, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C68, C69, C70, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C81, C82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41, C42, C43, C44, C45, C46, C7A, C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C3A \\sim C4A \\sim C5A \\sim C6A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N8 \\sim C81 \\sim C82: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H14C(0.5) H14D(0.5) H41A(0.5) H41B(0.5)
 H41C(0.5) H41D(0.5) H64(0.5) H64A(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5)
 C67(0.5) H67A(0.5) H67B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C69(0.5) H69A(0.5)
 H69B(0.5) C70(0.5) H70A(0.5) H70B(0.5) H70C(0.5) C12A(0.5) H12C(0.5) H12D(0.5)
 H12E(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C7A(0.5) H7AA(0.5)
 H7AB(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C10A(0.5)
 H10C(0.5) H10D(0.5) C11A(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
6.a Riding coordinates:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C40(H40A,H40B,
 H40C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C66(H66A,H66B,H66C), C15(H15A,
 H15B,H15C), C46(H46A,H46B,H46C), C12A(H12C,H12D,H12E), C6A(H6AA,H6AB,H6AC),
 C11A(H11D,H11E,H11F), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C97(H97A,H97B,
 H97C)
6.b Ternary CH refined with riding coordinates:
 C9(H9), C32(H32), C64(H64), C64(H64A), C84(H84)
6.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C14(H14C,H14D), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,
 H41B), C41(H41C,H41D), C63(H63A,H63B), C65(H65A,H65B), C83(H83A,H83B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C67(H67A,H67B),
  C68(H68A,H68B), C69(H69A,H69B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C3A(H3AA,H3AB),
  C4A(H4AA,H4AB), C5A(H5AA,H5AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10C,H10D), C74(H74A,H74B)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C2(H2A), C3(H3A), C6(H6A),
 C17(H17), C20(H20), C26(H26), C29(H29), C49(H49), C52(H52), C59(H59), C60(H60),
  C62(H62), C73(H73), C75(H75), C77(H77)
6.e Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5458(3) -0.0528(2) 0.66096(19) 0.1145(13) Uani 1 1 d . . . . .
O2 O 0.6698(5) 0.0687(3) 0.4379(3) 0.204(4) Uani 1 1 d . . . . .
O3 O 0.6080(3) 0.2612(2) 0.3622(3) 0.1322(18) Uani 1 1 d . . . . .
O4 O 0.3784(3) 0.35765(15) 0.51907(18) 0.1018(11) Uani 1 1 d . . . . .
O5 O 0.2781(2) 0.28617(19) 0.73746(19) 0.1063(12) Uani 1 1 d . . . . .
O6 O 0.1365(3) -0.08345(19) 0.91771(18) 0.1083(11) Uani 1 1 d . . . . .
O7 O 0.8420(3) -0.1019(2) 0.3781(2) 0.1159(12) Uani 1 1 d . . . . .
O8 O 0.9635(3) 0.0617(2) 0.2415(2) 0.1052(11) Uani 1 1 d . . . . .
O9 O 0.9283(3) 0.33018(19) 0.18076(18) 0.1006(10) Uani 1 1 d . . . . .
O10 O 0.7407(2) 0.46347(19) 0.23949(16) 0.0899(9) Uani 1 1 d . . . . .
O11 O 0.4715(2) 0.57183(14) 0.38987(16) 0.0776(8) Uani 1 1 d . . . . .
O12 O 0.2618(2) 0.60322(14) 0.52068(15) 0.0756(7) Uani 1 1 d . . . . .
O13 O 0.0260(2) 0.46715(17) 0.74815(15) 0.0817(8) Uani 1 1 d . . . . .
O14 O -0.0065(2) 0.26358(18) 0.87367(16) 0.0891(9) Uani 1 1 d . . . . .
N1 N 0.5296(3) -0.1563(2) 0.6351(2) 0.0879(10) Uani 1 1 d . . . . .
H1 H 0.4959 -0.1972 0.6499 0.106 Uiso 1 1 calc R . . . .
N2 N 0.8054(3) 0.0434(2) 0.3566(2) 0.0898(10) Uani 1 1 d . . . . .
H2 H 0.8407 0.0084 0.3431 0.108 Uiso 1 1 calc R . . . .
N3 N 0.7599(3) 0.3135(2) 0.29001(19) 0.0842(10) Uani 1 1 d . . . . .
H3 H 0.7927 0.3549 0.2690 0.101 Uiso 1 1 calc R . . . .
N4 N 0.3508(2) 0.47924(15) 0.50735(15) 0.0603(7) Uani 1 1 d . . . . .
H4 H 0.3716 0.5234 0.4807 0.072 Uiso 1 1 calc R . . . .
N5 N 0.1225(2) 0.33969(18) 0.74014(17) 0.0722(8) Uani 1 1 d . . . . .
H5 H 0.0578 0.3356 0.7623 0.087 Uiso 1 1 calc R . . . .
N6 N 0.2149(3) 0.0166(2) 0.82607(18) 0.0831(10) Uani 1 1 d . . . . .
H6 H 0.2654 0.0292 0.7879 0.100 Uiso 1 1 calc R . . . .
C1 C 0.6079(4) -0.1415(3) 0.5694(3) 0.0861(12) Uani 1 1 d . . . . .
C2 C 0.6560(5) -0.2000(3) 0.5475(3) 0.1085(17) Uani 1 1 d . . . . .
H2A H 0.6366 -0.2484 0.5763 0.130 Uiso 1 1 calc R . . . .
C3 C 0.7321(5) -0.1882(3) 0.4838(4) 0.1098(17) Uani 1 1 d . . . . .
H3A H 0.7624 -0.2286 0.4697 0.132 Uiso 1 1 calc R . . . .
C4 C 0.7637(4) -0.1175(3) 0.4409(3) 0.0946(13) Uani 1 1 d . . . . .
C5 C 0.7127(4) -0.0572(3) 0.4601(2) 0.0846(11) Uani 1 1 d . . . . .
C6 C 0.6349(4) -0.0709(3) 0.5241(2) 0.0836(11) Uani 1 1 d . . . . .
H6A H 0.6001 -0.0309 0.5365 0.100 Uiso 1 1 calc R . . . .
C7 C 0.7302(5) 0.0222(3) 0.4173(3) 0.1048(16) Uani 1 1 d . . . . .
C8 C 0.9056(5) -0.1632(3) 0.3613(4) 0.124(2) Uani 1 1 d . . . . .
H8A H 0.9190 -0.1977 0.4052 0.149 Uiso 1 1 calc R . . . .
H8B H 0.8678 -0.1896 0.3425 0.149 Uiso 1 1 calc R . . . .
C9 C 1.0012(5) -0.1382(4) 0.3101(4) 0.125(2) Uani 1 1 d . . . . .
H9 H 0.9842 -0.1021 0.2675 0.150 Uiso 1 1 calc R . . . .
C10 C 1.0616(6) -0.1998(4) 0.2853(5) 0.133(2) Uani 1 1 d . . . . .
H10A H 1.0890 -0.2325 0.3241 0.160 Uiso 1 1 calc R . . . .
H10B H 1.0144 -0.2286 0.2760 0.160 Uiso 1 1 calc R . . . .
C11 C 1.1458(7) -0.1751(5) 0.2216(5) 0.157(3) Uani 1 1 d . . . . .
H11A H 1.1214 -0.1369 0.1852 0.236 Uiso 1 1 d R . . . .
H11B H 1.1733 -0.2155 0.2039 0.236 Uiso 1 1 d R . . . .
H11C H 1.1991 -0.1554 0.2337 0.236 Uiso 1 1 d R . . . .
C12 C 1.0656(6) -0.0951(4) 0.3383(5) 0.138(2) Uani 1 1 d . . . . .
H12A H 1.1220 -0.0704 0.2978 0.166 Uiso 1 1 calc R . . . .
H12B H 1.0213 -0.0565 0.3521 0.166 Uiso 1 1 calc R . . . .
C13 C 1.1114(8) -0.1368(5) 0.4002(5) 0.153(3) Uani 1 1 d . . . . .
H13A H 1.0555 -0.1595 0.4419 0.184 Uiso 1 1 calc R . . . .
H13B H 1.1546 -0.1765 0.3878 0.184 Uiso 1 1 calc R . . . .
C14 C 1.1708(10) -0.0939(8) 0.4194(8) 0.210(5) Uani 1 1 d D U . . .
H14A H 1.2275 -0.1245 0.4344 0.252 Uiso 0.5 1 calc R . P A 1
H14B H 1.1280 -0.0819 0.4611 0.252 Uiso 0.5 1 calc R . P A 1
H14C H 1.2361 -0.0833 0.3828 0.252 Uiso 0.5 1 calc R . P B 2
H14D H 1.1864 -0.1245 0.4641 0.252 Uiso 0.5 1 calc R . P B 2
C16 C 0.8343(3) 0.1165(3) 0.3119(2) 0.0832(11) Uani 1 1 d . . . . .
C17 C 0.7836(4) 0.1790(3) 0.3239(2) 0.0859(12) Uani 1 1 d . . . . .
H17 H 0.7272 0.1733 0.3639 0.103 Uiso 1 1 calc R . . . .
C18 C 0.8133(3) 0.2494(3) 0.2789(2) 0.0814(11) Uani 1 1 d . . . . .
C19 C 0.9002(4) 0.2587(3) 0.2214(2) 0.0873(12) Uani 1 1 d . . . . .
C20 C 0.9530(4) 0.1964(3) 0.2075(3) 0.0902(13) Uani 1 1 d . . . . .
H20 H 1.0108 0.2022 0.1685 0.108 Uiso 1 1 calc R . . . .
C21 C 0.9190(4) 0.1263(3) 0.2520(2) 0.0873(12) Uani 1 1 d . . . . .
C22 C 1.0452(4) 0.0685(3) 0.1775(3) 0.1106(17) Uani 1 1 d . . . . .
H22A H 1.0208 0.0962 0.1361 0.166 Uiso 1 1 d R . . . .
H22B H 1.0672 0.0201 0.1746 0.166 Uiso 1 1 d R . . . .
H22C H 1.1025 0.0941 0.1788 0.166 Uiso 1 1 d R . . . .
C23 C 1.0291(5) 0.3428(4) 0.1331(4) 0.142(3) Uani 1 1 d . . . . .
H23A H 1.0342 0.3191 0.0975 0.213 Uiso 1 1 d R . . . .
H23B H 1.0800 0.3222 0.1594 0.213 Uiso 1 1 d R . . . .
H23C H 1.0410 0.3951 0.1098 0.213 Uiso 1 1 d R . . . .
C24 C 0.6620(4) 0.3161(3) 0.3306(3) 0.0902(14) Uani 1 1 d . . . . .
C25 C 0.6204(3) 0.3884(2) 0.3402(2) 0.0733(10) Uani 1 1 d . . . . .
C26 C 0.5368(3) 0.3824(2) 0.3996(2) 0.0668(9) Uani 1 1 d . . . . .
H26 H 0.5132 0.3351 0.4289 0.080 Uiso 1 1 calc R . . . .
C27 C 0.4864(3) 0.44216(19) 0.41800(19) 0.0604(8) Uani 1 1 d . . . . .
C28 C 0.5216(3) 0.5128(2) 0.3711(2) 0.0643(8) Uani 1 1 d . . . . .
C29 C 0.6049(3) 0.5212(2) 0.3105(2) 0.0727(10) Uani 1 1 d . . . . .
H29 H 0.6267 0.5685 0.2798 0.087 Uiso 1 1 calc R . . . .
C30 C 0.6551(3) 0.4592(2) 0.2960(2) 0.0727(10) Uani 1 1 d . . . . .
C31 C 0.7712(4) 0.5318(3) 0.1826(2) 0.0930(14) Uani 1 1 d . . . . .
H31A H 0.8446 0.5303 0.1601 0.112 Uiso 1 1 calc R . . . .
H31B H 0.7587 0.5725 0.2024 0.112 Uiso 1 1 calc R . . . .
C32 C 0.7125(5) 0.5448(3) 0.1277(3) 0.1105(17) Uani 1 1 d . . . . .
H32 H 0.6405 0.5532 0.1514 0.133 Uiso 1 1 calc R . . . .
C33 C 0.7491(6) 0.6184(4) 0.0668(3) 0.1180(19) Uani 1 1 d . . . . .
H33A H 0.8236 0.6158 0.0487 0.142 Uiso 1 1 calc R . . . .
H33B H 0.7190 0.6221 0.0276 0.142 Uiso 1 1 calc R . . . .
C34 C 0.7248(6) 0.6861(4) 0.0856(3) 0.1172(18) Uani 1 1 d . . . . .
H34A H 0.7542 0.6820 0.1252 0.141 Uiso 1 1 calc R . . . .
H34B H 0.6502 0.6888 0.1034 0.141 Uiso 1 1 calc R . . . .
C35 C 0.7610(5) 0.7581(4) 0.0271(3) 0.1123(17) Uani 1 1 d . . . . .
H35A H 0.8355 0.7613 0.0175 0.135 Uiso 1 1 calc R . . . .
H35B H 0.7459 0.7576 -0.0167 0.135 Uiso 1 1 calc R . . . .
C36 C 0.7128(5) 0.8263(3) 0.0442(3) 0.1162(18) Uani 1 1 d . . . . .
H36A H 0.6388 0.8244 0.0506 0.139 Uiso 1 1 calc R . . . .
H36B H 0.7238 0.8248 0.0897 0.139 Uiso 1 1 calc R . . . .
C37 C 0.7522(5) 0.8982(3) -0.0106(3) 0.1150(18) Uani 1 1 d . . . . .
H37A H 0.7469 0.8985 -0.0572 0.138 Uiso 1 1 calc R . . . .
H37B H 0.8249 0.9027 -0.0139 0.138 Uiso 1 1 calc R . . . .
C38 C 0.6946(6) 0.9649(4) 0.0060(4) 0.121(2) Uani 1 1 d . . . . .
H38A H 0.6216 0.9595 0.0111 0.146 Uiso 1 1 calc R . . . .
H38B H 0.7021 0.9656 0.0518 0.146 Uiso 1 1 calc R . . . .
C39 C 0.7307(6) 1.0357(4) -0.0491(5) 0.145(3) Uani 1 1 d . . . . .
H39A H 0.7232 1.0351 -0.0949 0.174 Uiso 1 1 calc R . . . .
H39B H 0.8036 1.0413 -0.0542 0.174 Uiso 1 1 calc R . . . .
C40 C 0.6719(8) 1.1020(4) -0.0316(6) 0.164(3) Uani 1 1 d . . . . .
H40A H 0.6977 1.1466 -0.0701 0.246 Uiso 1 1 d R . . . .
H40B H 0.6824 1.1042 0.0124 0.246 Uiso 1 1 d R . . . .
H40C H 0.5993 1.0974 -0.0261 0.246 Uiso 1 1 d R . . . .
C41 C 0.7103(7) 0.4813(6) 0.1007(5) 0.162(3) Uani 1 1 d D U . . .
H41A H 0.7204 0.4358 0.1378 0.194 Uiso 0.5 1 calc R . P C 1
H41B H 0.7688 0.4863 0.0590 0.194 Uiso 0.5 1 calc R . P C 1
H41C H 0.7713 0.4510 0.1064 0.194 Uiso 0.5 1 calc R . P D 2
H41D H 0.7146 0.5010 0.0496 0.194 Uiso 0.5 1 calc R . P D 2
C47 C 0.4007(3) 0.42265(19) 0.4855(2) 0.0665(9) Uani 1 1 d . . . . .
C48 C 0.2687(3) 0.47346(18) 0.56881(18) 0.0573(7) Uani 1 1 d . . . . .
C49 C 0.2352(3) 0.4082(2) 0.62315(19) 0.0631(8) Uani 1 1 d . . . . .
H49 H 0.2663 0.3637 0.6190 0.076 Uiso 1 1 calc R . . . .
C50 C 0.1564(3) 0.4073(2) 0.6838(2) 0.0651(9) Uani 1 1 d . . . . .
C51 C 0.1065(3) 0.4728(2) 0.68877(19) 0.0657(9) Uani 1 1 d . . . . .
C52 C 0.1393(3) 0.5396(2) 0.6342(2) 0.0691(9) Uani 1 1 d . . . . .
H52 H 0.1060 0.5838 0.6372 0.083 Uiso 1 1 calc R . . . .
C53 C 0.2205(3) 0.53991(19) 0.57625(19) 0.0636(8) Uani 1 1 d . . . . .
C54 C 0.2201(4) 0.6727(2) 0.5258(3) 0.0909(13) Uani 1 1 d . . . . .
H54A H 0.2584 0.7120 0.4862 0.136 Uiso 1 1 d R . . . .
H54B H 0.2242 0.6776 0.5704 0.136 Uiso 1 1 d R . . . .
H54C H 0.1491 0.6753 0.5244 0.136 Uiso 1 1 d R . . . .
C55 C -0.0295(4) 0.5322(3) 0.7529(3) 0.1021(15) Uani 1 1 d . . . . .
H55A H -0.0593 0.5523 0.7127 0.153 Uiso 1 1 d R . . . .
H55B H 0.0167 0.5679 0.7523 0.153 Uiso 1 1 d R . . . .
H55C H -0.0836 0.5209 0.7970 0.153 Uiso 1 1 d R . . . .
C56 C 0.1843(3) 0.2822(2) 0.7609(2) 0.0775(11) Uani 1 1 d . . . . .
C57 C 0.1361(3) 0.2094(2) 0.8118(2) 0.0741(10) Uani 1 1 d . . . . .
C58 C 0.0452(3) 0.2005(3) 0.8663(2) 0.0782(11) Uani 1 1 d . . . . .
C59 C 0.0140(3) 0.1281(3) 0.9111(2) 0.0852(12) Uani 1 1 d . . . . .
H59 H -0.0444 0.1217 0.9498 0.102 Uiso 1 1 calc R . . . .
C60 C 0.0670(3) 0.0671(3) 0.8994(2) 0.0827(12) Uani 1 1 d . . . . .
H60 H 0.0432 0.0199 0.9289 0.099 Uiso 1 1 calc R . . . .
C61 C 0.1563(3) 0.0753(2) 0.8435(2) 0.0762(11) Uani 1 1 d . . . . .
C62 C 0.1905(3) 0.1466(2) 0.8016(2) 0.0785(11) Uani 1 1 d . . . . .
H62 H 0.2519 0.1526 0.7654 0.094 Uiso 1 1 calc R . . . .
C63 C -0.0984(4) 0.2564(3) 0.9314(3) 0.1116(18) Uani 1 1 d . . . . .
H63A H -0.0840 0.2269 0.9768 0.134 Uiso 1 1 calc R . . . .
H63B H -0.1519 0.2316 0.9237 0.134 Uiso 1 1 calc R . . . .
C64 C -0.1337(6) 0.3315(4) 0.9337(4) 0.131(2) Uani 1 1 d D . . . .
H64 H -0.1885 0.3187 0.9789 0.158 Uiso 0.5 1 calc R . P E 1
H64A H -0.1180 0.3574 0.8816 0.158 Uiso 0.5 1 calc R . P F 2
C65 C -0.0656(10) 0.3705(6) 0.9506(7) 0.205(5) Uani 1 1 d . U . . .
H65A H -0.0515 0.3356 0.9941 0.246 Uiso 1 1 calc R . . . .
H65B H -0.0020 0.3731 0.9131 0.246 Uiso 1 1 calc R . . . .
C66 C -0.0699(9) 0.4361(6) 0.9615(6) 0.191(4) Uani 1 1 d . U . . .
H66A H -0.0152 0.4685 0.9274 0.286 Uiso 1 1 d R . . . .
H66B H -0.0643 0.4278 1.0095 0.286 Uiso 1 1 d R . . . .
H66C H -0.1356 0.4587 0.9567 0.286 Uiso 1 1 d R . . . .
C71 C 0.2035(4) -0.0573(3) 0.8608(2) 0.0884(13) Uani 1 1 d . . . . .
C72 C 0.2752(4) -0.1076(2) 0.8283(2) 0.0818(12) Uani 1 1 d . . . . .
C73 C 0.2590(5) -0.1847(3) 0.8629(3) 0.1008(15) Uani 1 1 d . . . . .
H73 H 0.2036 -0.2001 0.9035 0.121 Uiso 1 1 calc R . . . .
N9 N 0.3182(4) -0.2363(3) 0.8411(2) 0.1131(15) Uani 1 1 d . . . . .
C75 C 0.3960(4) -0.2112(3) 0.7800(3) 0.0979(14) Uani 1 1 d . . . . .
H75 H 0.4381 -0.2463 0.7630 0.118 Uiso 1 1 calc R . . . .
C76 C 0.4164(4) -0.1384(2) 0.7422(2) 0.0834(12) Uani 1 1 d . . . . .
C77 C 0.3568(4) -0.0859(3) 0.7670(2) 0.0824(12) Uani 1 1 d . . . . .
H77 H 0.3710 -0.0358 0.7427 0.099 Uiso 1 1 calc R . . . .
C78 C 0.5044(4) -0.1125(3) 0.6752(3) 0.0874(12) Uani 1 1 d . . . . .
C83 C 0.4928(3) 0.6479(2) 0.3421(3) 0.0999(17) Uani 1 1 d . . . G 1
H83A H 0.4709 0.6814 0.3704 0.120 Uiso 1 1 calc R . . G 1
H83B H 0.5668 0.6538 0.3213 0.120 Uiso 1 1 calc R . . G 1
C15 C 1.215(3) -0.0234(17) 0.3640(19) 0.300(14) Uani 0.5 1 d D U P H 1
H15A H 1.2859 -0.0143 0.3604 0.449 Uiso 0.5 1 d R . P H 1
H15B H 1.1701 0.0017 0.3945 0.449 Uiso 0.5 1 d R . P H 1
H15C H 1.2031 -0.0052 0.3169 0.449 Uiso 0.5 1 d R . P H 1
C42 C 0.6137(12) 0.4725(11) 0.0798(10) 0.160(5) Uani 0.5 1 d D U P I 1
H42A H 0.6273 0.4355 0.0553 0.192 Uiso 0.5 1 calc R . P I 1
H42B H 0.6000 0.5192 0.0456 0.192 Uiso 0.5 1 calc R . P I 1
C43 C 0.5155(15) 0.4496(13) 0.1421(14) 0.192(6) Uani 0.5 1 d D U P I 1
H43A H 0.5393 0.4167 0.1827 0.231 Uiso 0.5 1 calc R . P I 1
H43B H 0.4917 0.4944 0.1543 0.231 Uiso 0.5 1 calc R . P I 1
C44 C 0.421(2) 0.4143(16) 0.1437(16) 0.235(8) Uani 0.5 1 d D U P I 1
H44A H 0.4358 0.3631 0.1454 0.282 Uiso 0.5 1 calc R . P I 1
H44B H 0.3993 0.4401 0.1001 0.282 Uiso 0.5 1 calc R . P I 1
C45 C 0.336(2) 0.417(2) 0.2075(17) 0.262(12) Uani 0.5 1 d D U P I 1
H45A H 0.2736 0.4104 0.1953 0.314 Uiso 0.5 1 calc R . P I 1
H45B H 0.3353 0.4676 0.2071 0.314 Uiso 0.5 1 calc R . P I 1
C46 C 0.319(2) 0.371(2) 0.2866(16) 0.317(16) Uani 0.5 1 d D U P I 1
H46A H 0.3465 0.4059 0.3010 0.475 Uiso 0.5 1 d R . P I 1
H46B H 0.3573 0.3251 0.2964 0.475 Uiso 0.5 1 d R . P I 1
H46C H 0.2475 0.3611 0.3129 0.475 Uiso 0.5 1 d R . P I 1
C67 C -0.1924(10) 0.3610(7) 0.8844(7) 0.119(3) Uani 0.5 1 d D U P J 1
H67A H -0.1488 0.3606 0.8379 0.142 Uiso 0.5 1 calc R . P J 1
H67B H -0.2044 0.4128 0.8813 0.142 Uiso 0.5 1 calc R . P J 1
C68 C -0.2923(12) 0.3304(18) 0.8923(12) 0.129(5) Uani 0.5 1 d D U P J 1
H68A H -0.2810 0.2809 0.8884 0.155 Uiso 0.5 1 calc R . P J 1
H68B H -0.3199 0.3606 0.8526 0.155 Uiso 0.5 1 calc R . P J 1
C69 C -0.3701(12) 0.3262(12) 0.9602(10) 0.164(6) Uani 0.5 1 d D U P J 1
H69A H -0.3825 0.3762 0.9625 0.197 Uiso 0.5 1 calc R . P J 1
H69B H -0.3399 0.2985 0.9994 0.197 Uiso 0.5 1 calc R . P J 1
C70 C -0.4722(11) 0.2924(12) 0.9742(15) 0.161(7) Uani 0.5 1 d D U P J 1
H70A H -0.5205 0.3308 0.9592 0.241 Uiso 0.5 1 calc GR . P J 1
H70B H -0.4972 0.2664 1.0248 0.241 Uiso 0.5 1 calc GR . P J 1
H70C H -0.4649 0.2582 0.9477 0.241 Uiso 0.5 1 calc GR . P J 1
C84 C 0.4418(4) 0.6691(4) 0.2846(4) 0.123(2) Uani 1 1 d . . . G 1
H84 H 0.4647 0.6331 0.2587 0.148 Uiso 1 1 calc R . . G 1
C85 C 0.4740(5) 0.7456(4) 0.2284(4) 0.129(2) Uani 1 1 d . . . G 1
H85A H 0.5488 0.7472 0.2103 0.155 Uiso 1 1 calc R . . G 1
H85B H 0.4446 0.7526 0.1882 0.155 Uiso 1 1 calc R . . G 1
C86 C 0.4414(6) 0.8033(4) 0.2572(4) 0.133(2) Uani 1 1 d . . . G 1
H86A H 0.4735 0.7984 0.2957 0.160 Uiso 1 1 calc R . . G 1
H86B H 0.3669 0.8011 0.2771 0.160 Uiso 1 1 calc R . . G 1
C87 C 0.4737(6) 0.8826(4) 0.1934(4) 0.127(2) Uani 1 1 d . . . G 1
H87A H 0.5472 0.8909 0.1838 0.153 Uiso 1 1 calc R . . G 1
H87B H 0.4604 0.8808 0.1495 0.153 Uiso 1 1 calc R . . G 1
C88 C 0.4159(6) 0.9435(4) 0.2137(4) 0.131(2) Uani 1 1 d . . . G 1
H88A H 0.4266 0.9426 0.2592 0.157 Uiso 1 1 calc R . . G 1
H88B H 0.3429 0.9351 0.2217 0.157 Uiso 1 1 calc R . . G 1
C89 C 0.4436(6) 1.0199(4) 0.1597(5) 0.142(3) Uani 1 1 d . . . G 1
H89A H 0.5151 1.0305 0.1542 0.170 Uiso 1 1 calc R . . G 1
H89B H 0.4369 1.0206 0.1133 0.170 Uiso 1 1 calc R . . G 1
C90 C 0.3768(9) 1.0783(5) 0.1820(5) 0.171(4) Uani 1 1 d . . . G 1
H90A H 0.3056 1.0663 0.1877 0.206 Uiso 1 1 calc R . . G 1
H90B H 0.3830 1.0756 0.2290 0.206 Uiso 1 1 calc R . . G 1
C91 C 0.3214(4) 0.6620(3) 0.3114(4) 0.122(2) Uani 1 1 d . . . G 1
H91A H 0.2988 0.6742 0.3558 0.147 Uiso 1 1 calc R . . G 1
H91B H 0.2918 0.6988 0.2759 0.147 Uiso 1 1 calc R . . G 1
C92 C 0.2789(5) 0.5888(4) 0.3243(4) 0.134(2) Uani 1 1 d . . . G 1
H92A H 0.3035 0.5525 0.3627 0.161 Uiso 1 1 calc R . . G 1
H92B H 0.3053 0.5747 0.2812 0.161 Uiso 1 1 calc R . . G 1
C93 C 0.1593(5) 0.5861(4) 0.3451(4) 0.127(2) Uani 1 1 d . . . G 1
H93A H 0.1350 0.6206 0.3055 0.153 Uiso 1 1 calc R . . G 1
H93B H 0.1382 0.5367 0.3510 0.153 Uiso 1 1 calc R . . G 1
C94 C 0.1062(5) 0.6048(4) 0.4137(4) 0.137(2) Uani 1 1 d . . . G 1
H94A H 0.1293 0.5694 0.4534 0.164 Uiso 1 1 calc R . . G 1
H94B H 0.1292 0.6536 0.4083 0.164 Uiso 1 1 calc R . . G 1
C95 C -0.0106(5) 0.6048(5) 0.4341(4) 0.141(2) Uani 1 1 d D . . G 1
H95A H -0.0333 0.5571 0.4364 0.169 Uiso 1 1 calc R . . G 1
H95B H -0.0334 0.6423 0.3955 0.169 Uiso 1 1 calc R . . G 1
C96 C -0.0664(7) 0.6190(5) 0.5059(5) 0.151(3) Uani 1 1 d D . . G 1
H96A H -0.0462 0.5817 0.5450 0.227 Uiso 1 1 calc GR . . G 1
H96B H -0.1399 0.6171 0.5133 0.227 Uiso 1 1 calc GR . . G 1
H96C H -0.0476 0.6671 0.5039 0.227 Uiso 1 1 calc GR . . G 1
C12A C 1.130(3) -0.0246(16) 0.429(2) 0.276(15) Uani 0.5 1 d D U P H 2
H12C H 1.1499 0.0247 0.3976 0.414 Uiso 0.5 1 d R . P H 2
H12D H 1.1401 -0.0310 0.4755 0.414 Uiso 0.5 1 d R . P H 2
H12E H 1.0583 -0.0322 0.4340 0.414 Uiso 0.5 1 d R . P H 2
C3A C -0.2533(9) 0.3404(8) 0.9515(7) 0.124(4) Uani 0.5 1 d D U P J 2
H3AA H -0.2807 0.3001 0.9953 0.149 Uiso 0.5 1 calc R . P J 2
H3AB H -0.2685 0.3858 0.9638 0.149 Uiso 0.5 1 calc R . P J 2
C4A C -0.3159(15) 0.343(2) 0.9022(14) 0.158(7) Uani 0.5 1 d D U P J 2
H4AA H -0.3015 0.2978 0.8890 0.189 Uiso 0.5 1 calc R . P J 2
H4AB H -0.2915 0.3840 0.8586 0.189 Uiso 0.5 1 calc R . P J 2
C5A C -0.4293(14) 0.3499(13) 0.9262(12) 0.185(7) Uani 0.5 1 d D U P J 2
H5AA H -0.4503 0.3995 0.9016 0.222 Uiso 0.5 1 calc R . P J 2
H5AB H -0.4624 0.3147 0.9139 0.222 Uiso 0.5 1 calc R . P J 2
C6A C -0.462(3) 0.336(3) 1.0034(14) 0.321(18) Uani 0.5 1 d D U P J 2
H6AA H -0.4471 0.3720 1.0227 0.482 Uiso 0.5 1 d R . P J 2
H6AB H -0.4256 0.2905 1.0208 0.482 Uiso 0.5 1 d R . P J 2
H6AC H -0.5348 0.3264 1.0184 0.482 Uiso 0.5 1 d R . P J 2
C7A C 0.6157(17) 0.4318(13) 0.1376(15) 0.209(7) Uani 0.5 1 d D U P I 2
H7AA H 0.6469 0.3832 0.1418 0.251 Uiso 0.5 1 calc R . P I 2
H7AB H 0.6000 0.4350 0.1860 0.251 Uiso 0.5 1 calc R . P I 2
C8A C 0.5092(19) 0.4185(19) 0.133(2) 0.239(8) Uani 0.5 1 d D U P I 2
H8AA H 0.4914 0.4591 0.0942 0.286 Uiso 0.5 1 calc R . P I 2
H8AB H 0.5102 0.3732 0.1212 0.286 Uiso 0.5 1 calc R . P I 2
C9A C 0.428(2) 0.412(2) 0.202(2) 0.266(9) Uani 0.5 1 d D U P I 2
H9AA H 0.4521 0.3767 0.2407 0.320 Uiso 0.5 1 calc R . P I 2
H9AB H 0.4227 0.4601 0.2096 0.320 Uiso 0.5 1 calc R . P I 2
C10A C 0.324(3) 0.390(3) 0.205(2) 0.262(11) Uani 0.5 1 d D U P I 2
H10C H 0.2745 0.4147 0.2350 0.314 Uiso 0.5 1 calc R . P I 2
H10D H 0.3176 0.3372 0.2312 0.314 Uiso 0.5 1 calc R . P I 2
C11A C 0.288(3) 0.404(2) 0.136(2) 0.333(16) Uani 0.5 1 d D U P I 2
H11D H 0.2437 0.4439 0.1183 0.499 Uiso 0.5 1 d R . P I 2
H11E H 0.2597 0.3577 0.1405 0.499 Uiso 0.5 1 d R . P I 2
H11F H 0.3554 0.4107 0.1018 0.499 Uiso 0.5 1 d R . P I 2
N7 N 0.3791(4) 0.0958(3) 0.6790(2) 0.1135(15) Uani 1 1 d . . . . .
C79 C 0.4412(4) 0.1195(3) 0.6285(3) 0.0960(14) Uani 1 1 d . . . . .
C80 C 0.5233(6) 0.1498(5) 0.5644(3) 0.151(3) Uani 1 1 d . . . . .
H80A H 0.5021 0.1971 0.5364 0.226 Uiso 1 1 d R . . . .
H80B H 0.5377 0.1165 0.5364 0.226 Uiso 1 1 d R . . . .
H80C H 0.5846 0.1559 0.5775 0.226 Uiso 1 1 d R . . . .
N8 N 0.0213(10) 0.2750(6) 0.3543(8) 0.182(4) Uani 1 1 d . U . . .
C81 C 0.0456(19) 0.2373(11) 0.3738(12) 0.244(9) Uani 1 1 d . U . . .
C82 C 0.1121(19) 0.1569(10) 0.3806(13) 0.358(11) Uani 1 1 d . U . . .
H82A H 0.1745 0.1592 0.3940 0.537 Uiso 1 1 d R . . . .
H82B H 0.1293 0.1525 0.3332 0.537 Uiso 1 1 d R . . . .
H82C H 0.0723 0.1145 0.4144 0.537 Uiso 1 1 d R . . . .
C74 C 0.3955(12) 1.1554(7) 0.1347(9) 0.243(7) Uani 1 1 d . . . G 1
H74A H 0.3950 1.1585 0.0863 0.291 Uiso 1 1 calc R . . G 1
H74B H 0.4634 1.1705 0.1329 0.291 Uiso 1 1 calc R . . G 1
C97 C 0.307(2) 1.2127(8) 0.1629(11) 0.403(18) Uani 1 1 d . . . G 1
H97A H 0.3308 1.2625 0.1354 0.604 Uiso 1 1 d R . . G 1
H97B H 0.3005 1.2046 0.2131 0.604 Uiso 1 1 d R . . G 1
H97C H 0.2414 1.2057 0.1562 0.604 Uiso 1 1 d R . . G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C78 1.226(5) . ?
O2 C7 1.244(7) . ?
O3 C24 1.214(5) . ?
O4 C47 1.221(4) . ?
O5 C56 1.219(5) . ?
O6 C71 1.236(5) . ?
O7 C4 1.377(6) . ?
O7 C8 1.462(6) . ?
O8 C21 1.375(6) . ?
O8 C22 1.433(6) . ?
O9 C19 1.365(6) . ?
O9 C23 1.421(6) . ?
O10 C30 1.373(5) . ?
O10 C31 1.431(5) . ?
O11 C28 1.369(5) . ?
O11 C83 1.458(5) . ?
O12 C53 1.386(4) . ?
O12 C54 1.416(5) . ?
O13 C51 1.364(4) . ?
O13 C55 1.407(6) . ?
O14 C58 1.366(6) . ?
O14 C63 1.433(6) . ?
N1 C1 1.416(6) . ?
N1 C78 1.317(6) . ?
N2 C7 1.330(6) . ?
N2 C16 1.411(6) . ?
N3 C18 1.413(6) . ?
N3 C24 1.354(5) . ?
N4 C47 1.355(5) . ?
N4 C48 1.403(4) . ?
N5 C50 1.424(5) . ?
N5 C56 1.336(6) . ?
N6 C61 1.395(6) . ?
N6 C71 1.355(6) . ?
C1 C2 1.380(7) . ?
C1 C6 1.371(6) . ?
C2 C3 1.379(8) . ?
C3 C4 1.373(7) . ?
C4 C5 1.399(7) . ?
C5 C6 1.391(6) . ?
C5 C7 1.478(7) . ?
C8 C9 1.419(9) . ?
C9 C10 1.512(9) . ?
C9 C12 1.575(9) . ?
C10 C11 1.439(11) . ?
C12 C13 1.507(10) . ?
C13 C14 1.404(13) . ?
C14 C15 1.487(18) . ?
C14 C12A 1.438(18) . ?
C16 C17 1.378(7) . ?
C16 C21 1.394(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.384(6) . ?
C19 C20 1.399(7) . ?
C20 C21 1.379(7) . ?
C24 C25 1.494(6) . ?
C25 C26 1.388(5) . ?
C25 C30 1.391(6) . ?
C26 C27 1.379(5) . ?
C27 C28 1.403(5) . ?
C27 C47 1.491(5) . ?
C28 C29 1.395(5) . ?
C29 C30 1.385(6) . ?
C31 C32 1.484(8) . ?
C32 C33 1.546(8) . ?
C32 C41 1.494(10) . ?
C33 C34 1.452(9) . ?
C34 C35 1.506(8) . ?
C35 C36 1.501(9) . ?
C36 C37 1.485(8) . ?
C37 C38 1.513(9) . ?
C38 C39 1.462(9) . ?
C39 C40 1.521(11) . ?
C41 C42 1.513(14) . ?
C41 C7A 1.517(16) . ?
C48 C49 1.376(5) . ?
C48 C53 1.405(5) . ?
C49 C50 1.384(5) . ?
C50 C51 1.384(5) . ?
C51 C52 1.396(5) . ?
C52 C53 1.368(5) . ?
C56 C57 1.506(5) . ?
C57 C58 1.385(6) . ?
C57 C62 1.392(6) . ?
C58 C59 1.406(6) . ?
C59 C60 1.363(7) . ?
C60 C61 1.387(6) . ?
C61 C62 1.386(6) . ?
C63 C64 1.479(9) . ?
C64 C65 1.409(12) . ?
C64 C67 1.386(12) . ?
C64 C3A 1.553(14) . ?
C65 C66 1.337(12) . ?
C71 C72 1.479(7) . ?
C72 C73 1.414(7) . ?
C72 C77 1.387(6) . ?
C73 N9 1.324(7) . ?
N9 C75 1.361(7) . ?
C75 C76 1.357(6) . ?
C76 C77 1.366(7) . ?
C76 C78 1.509(6) . ?
C83 C84 1.442(9) . ?
C42 C43 1.536(17) . ?
C43 C44 1.481(17) . ?
C44 C45 1.484(19) . ?
C45 C46 1.519(18) . ?
C67 C68 1.461(17) . ?
C68 C69 1.469(17) . ?
C69 C70 1.486(16) . ?
C84 C85 1.538(8) . ?
C84 C91 1.562(7) . ?
C85 C86 1.395(10) . ?
C86 C87 1.636(9) . ?
C87 C88 1.449(10) . ?
C88 C89 1.513(9) . ?
C89 C90 1.476(12) . ?
C90 C74 1.467(13) . ?
C91 C92 1.474(9) . ?
C92 C93 1.547(9) . ?
C93 C94 1.526(10) . ?
C94 C95 1.509(9) . ?
C95 C96 1.549(10) . ?
C3A C4A 1.464(18) . ?
C4A C5A 1.475(17) . ?
C5A C6A 1.449(18) . ?
C7A C8A 1.512(14) . ?
C8A C9A 1.493(19) . ?
C9A C10A 1.479(19) . ?
C10A C11A 1.556(19) . ?
N7 C79 1.118(6) . ?
C79 C80 1.443(8) . ?
N8 C81 0.786(17) . ?
C81 C82 1.69(2) . ?
C74 C97 1.65(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O7 C8 118.5(4) . . ?
C21 O8 C22 117.2(4) . . ?
C19 O9 C23 118.0(4) . . ?
C30 O10 C31 121.5(4) . . ?
C28 O11 C83 121.6(3) . . ?
C53 O12 C54 117.7(3) . . ?
C51 O13 C55 117.7(3) . . ?
C58 O14 C63 118.3(4) . . ?
C78 N1 C1 125.1(4) . . ?
C7 N2 C16 127.8(4) . . ?
C24 N3 C18 126.3(4) . . ?
C47 N4 C48 126.9(3) . . ?
C56 N5 C50 124.6(3) . . ?
C71 N6 C61 129.1(4) . . ?
C2 C1 N1 119.2(4) . . ?
C6 C1 N1 122.9(4) . . ?
C6 C1 C2 117.8(5) . . ?
C3 C2 C1 121.3(5) . . ?
C4 C3 C2 120.6(5) . . ?
O7 C4 C5 117.2(5) . . ?
C3 C4 O7 123.7(5) . . ?
C3 C4 C5 119.1(5) . . ?
C4 C5 C7 126.3(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 C7 114.9(4) . . ?
C1 C6 C5 122.3(5) . . ?
O2 C7 N2 120.5(5) . . ?
O2 C7 C5 118.2(4) . . ?
N2 C7 C5 121.2(5) . . ?
C9 C8 O7 112.1(5) . . ?
C8 C9 C10 112.5(6) . . ?
C8 C9 C12 111.1(7) . . ?
C10 C9 C12 113.3(6) . . ?
C11 C10 C9 114.8(7) . . ?
C13 C12 C9 119.7(7) . . ?
C14 C13 C12 115.3(8) . . ?
C13 C14 C15 117.6(19) . . ?
C13 C14 C12A 119.3(17) . . ?
C17 C16 N2 123.7(4) . . ?
C17 C16 C21 118.0(4) . . ?
C21 C16 N2 118.2(4) . . ?
C18 C17 C16 122.2(4) . . ?
C17 C18 N3 122.4(4) . . ?
C17 C18 C19 119.4(4) . . ?
C19 C18 N3 118.2(4) . . ?
O9 C19 C18 116.4(4) . . ?
O9 C19 C20 123.9(4) . . ?
C18 C19 C20 119.6(4) . . ?
C21 C20 C19 119.7(4) . . ?
O8 C21 C16 115.0(4) . . ?
O8 C21 C20 124.1(4) . . ?
C20 C21 C16 120.9(5) . . ?
O3 C24 N3 122.6(4) . . ?
O3 C24 C25 118.4(4) . . ?
N3 C24 C25 118.9(4) . . ?
C26 C25 C24 114.8(3) . . ?
C26 C25 C30 117.9(4) . . ?
C30 C25 C24 127.3(4) . . ?
C27 C26 C25 124.2(3) . . ?
C26 C27 C28 116.3(3) . . ?
C26 C27 C47 115.1(3) . . ?
C28 C27 C47 128.6(3) . . ?
O11 C28 C27 116.0(3) . . ?
O11 C28 C29 122.7(3) . . ?
C29 C28 C27 121.2(4) . . ?
C30 C29 C28 120.0(3) . . ?
O10 C30 C25 116.7(4) . . ?
O10 C30 C29 123.1(4) . . ?
C29 C30 C25 120.3(3) . . ?
O10 C31 C32 110.8(4) . . ?
C31 C32 C33 109.0(5) . . ?
C31 C32 C41 115.7(6) . . ?
C41 C32 C33 113.5(6) . . ?
C34 C33 C32 116.6(5) . . ?
C33 C34 C35 117.2(5) . . ?
C36 C35 C34 114.5(5) . . ?
C37 C36 C35 115.7(6) . . ?
C36 C37 C38 113.5(6) . . ?
C39 C38 C37 113.6(7) . . ?
C38 C39 C40 112.9(8) . . ?
C32 C41 C42 117.0(9) . . ?
C32 C41 C7A 115.4(12) . . ?
O4 C47 N4 122.5(3) . . ?
O4 C47 C27 120.0(3) . . ?
N4 C47 C27 117.5(3) . . ?
N4 C48 C53 117.0(3) . . ?
C49 C48 N4 124.9(3) . . ?
C49 C48 C53 118.1(3) . . ?
C48 C49 C50 121.6(3) . . ?
C49 C50 N5 121.4(3) . . ?
C51 C50 N5 119.0(3) . . ?
C51 C50 C49 119.6(3) . . ?
O13 C51 C50 116.4(3) . . ?
O13 C51 C52 123.9(3) . . ?
C50 C51 C52 119.7(3) . . ?
C53 C52 C51 119.9(3) . . ?
O12 C53 C48 114.4(3) . . ?
C52 C53 O12 124.6(3) . . ?
C52 C53 C48 121.0(3) . . ?
O5 C56 N5 121.9(3) . . ?
O5 C56 C57 119.1(4) . . ?
N5 C56 C57 118.9(3) . . ?
C58 C57 C56 126.1(4) . . ?
C58 C57 C62 118.9(4) . . ?
C62 C57 C56 115.0(3) . . ?
O14 C58 C57 116.9(4) . . ?
O14 C58 C59 124.6(4) . . ?
C57 C58 C59 118.5(4) . . ?
C60 C59 C58 121.8(4) . . ?
C59 C60 C61 120.2(4) . . ?
C60 C61 N6 124.7(4) . . ?
C62 C61 N6 117.0(4) . . ?
C62 C61 C60 118.3(4) . . ?
C61 C62 C57 122.3(4) . . ?
O14 C63 C64 108.5(4) . . ?
C63 C64 C3A 113.3(7) . . ?
C65 C64 C63 115.0(8) . . ?
C65 C64 C3A 125.5(9) . . ?
C67 C64 C63 108.7(8) . . ?
C67 C64 C65 126.7(10) . . ?
C66 C65 C64 134.0(12) . . ?
O6 C71 N6 122.6(5) . . ?
O6 C71 C72 119.8(4) . . ?
N6 C71 C72 117.5(4) . . ?
C73 C72 C71 117.0(4) . . ?
C77 C72 C71 126.0(4) . . ?
C77 C72 C73 117.0(5) . . ?
N9 C73 C72 123.9(5) . . ?
C73 N9 C75 115.9(4) . . ?
C76 C75 N9 124.6(5) . . ?
C75 C76 C77 118.7(5) . . ?
C75 C76 C78 123.2(5) . . ?
C77 C76 C78 118.1(4) . . ?
C76 C77 C72 119.9(4) . . ?
O1 C78 N1 124.6(4) . . ?
O1 C78 C76 119.2(5) . . ?
N1 C78 C76 116.1(4) . . ?
C84 C83 O11 113.6(4) . . ?
C41 C42 C43 115.8(14) . . ?
C44 C43 C42 128(2) . . ?
C43 C44 C45 110(2) . . ?
C44 C45 C46 131(2) . . ?
C64 C67 C68 122.9(14) . . ?
C67 C68 C69 115.1(16) . . ?
C68 C69 C70 118.7(18) . . ?
C83 C84 C85 114.2(6) . . ?
C83 C84 C91 113.8(5) . . ?
C85 C84 C91 110.9(5) . . ?
C86 C85 C84 112.0(6) . . ?
C85 C86 C87 109.0(6) . . ?
C88 C87 C86 111.2(6) . . ?
C87 C88 C89 115.4(7) . . ?
C90 C89 C88 112.1(8) . . ?
C74 C90 C89 118.0(11) . . ?
C92 C91 C84 116.0(6) . . ?
C91 C92 C93 114.1(6) . . ?
C94 C93 C92 114.9(6) . . ?
C95 C94 C93 116.0(6) . . ?
C94 C95 C96 117.0(7) . . ?
C4A C3A C64 124.4(12) . . ?
C3A C4A C5A 119.1(17) . . ?
C6A C5A C4A 110(2) . . ?
C8A C7A C41 144(3) . . ?
C9A C8A C7A 112(3) . . ?
C10A C9A C8A 116(3) . . ?
C9A C10A C11A 121(4) . . ?
N7 C79 C80 178.5(7) . . ?
N8 C81 C82 157(4) . . ?
C90 C74 C97 112.0(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_wsf-lzj-1-100k
_database_code_depnum_ccdc_archive 'CCDC 2083706'
loop_
_audit_author_name
_audit_author_address
'Ze-Jiang Liu'
;Sichuan University
China
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2-beta
(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         
'C94 H136 B0.5 F1.98 N7 O14, C2 H3 N, 0.5(B F4)'
_chemical_formula_sum            'C96 H139 B F4 N8 O14'
_chemical_formula_weight         1715.95
_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 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.29250(10)
_cell_length_b                   18.9665(2)
_cell_length_c                   21.1827(3)
_cell_angle_alpha                65.6240(10)
_cell_angle_beta                 77.3230(10)
_cell_angle_gamma                84.4970(10)
_cell_volume                     4745.69(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35394
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4170
_cell_measurement_theta_min      2.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.135
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  32.00   0.50    0.05    --   46.62 -63.00-110.00  108
  2  ω     35.00  70.00   0.50    0.20    --  107.75 -63.00-110.00   70
  3  ω     70.00 107.00   0.50    0.20    --  107.75-104.00 -97.11   74
  4  ω     83.00 112.00   0.50    0.20    --  107.75-125.00-150.00   58
  5  ω     35.00 118.00   0.50    0.20    --  107.75-133.00 -74.62  166
  6  ω     36.00  62.00   0.50    0.20    --  107.75 -61.00  90.00   52
  7  ω     66.00 101.00   0.50    0.20    --  107.75 -94.00 120.00   70
  8  ω     51.00  90.00   0.50    0.05    --   46.62-125.00 150.00   78
  9  ω     36.00  90.00   0.50    0.20    --  107.75 -94.00 150.00  108
 10  ω     36.00  67.00   0.50    0.20    --  107.75 -61.00  30.00   62
 11  ω     35.00  70.00   0.50    0.20    --  107.75 -94.00   0.00   70
 12  ω     37.00  66.00   0.50    0.20    --  107.75 -61.00 -60.00   58
 13  ω     40.00  77.00   0.50    0.20    --  107.75 -94.00-150.00   74
 14  ω    137.00 163.00   0.50    0.20    --  107.75  45.00 -90.00   52
 15  ω    109.00 138.00   0.50    0.20    --  107.75  61.00 -60.00   58
 16  ω     95.00 121.00   0.50    0.20    --  107.75  45.00 -90.00   52
 17  ω     60.00 117.00   0.50    0.05    --   46.62  63.00  26.00  114
 18  ω     90.00 139.00   0.50    0.20    --  107.75  63.00  26.00   98
 19  ω    140.00 165.00   0.50    0.20    --  107.75 125.00  30.00   50
 20  ω    136.00 168.00   0.50    0.20    --  107.75  45.00 150.00   64
 21  ω    104.00 130.00   0.50    0.20    --  107.75  45.00 150.00   52
 22  ω     91.00 163.00   0.50    0.20    --  107.75  61.00  60.00  144
 23  ω     79.00 105.00   0.50    0.20    --  107.75 125.00  30.00   52
 24  ω    -22.00   4.00   0.50    0.05    --   46.62 -19.00 150.00   52
 25  ω     17.00  47.00   0.50    0.05    --   46.62-125.00 150.00   60
 26  ω    -28.00  29.00   0.50    0.05    --  -46.62  19.00   0.00  114
 27  ω    -54.00 -27.00   0.50    0.20    -- -100.00  45.00-120.00   54
 28  ω    -53.00 -28.00   0.50    0.20    -- -100.00  45.00-180.00   50
 29  ω    -67.00 -27.00   0.50    0.20    -- -100.00  61.00-150.00   80
 30  ω    -63.00 -27.00   0.50    0.20    -- -100.00 125.00 -60.00   72
 31  ω    -66.00 -27.00   0.50    0.20    -- -100.00  63.00  26.00   78
 32  ω    -54.00 -29.00   0.50    0.20    -- -100.00  45.00  90.00   50
 33  ω    -53.00 -27.00   0.50    0.20    -- -100.00  45.00 150.00   52
 34  ω    -74.00 -27.00   0.50    0.20    -- -100.00 108.00 164.20   94
 35  ω    -65.00  25.00   0.50    0.05    --  -46.62  63.00  26.00  180
 36  ω   -114.00 -45.00   0.50    0.05    --  -46.62 -63.00-110.00  138
 37  ω   -114.00 -89.00   0.50    0.20    -- -100.00 -61.00  30.00   50
 38  ω   -110.00 -84.00   0.50    0.20    -- -100.00 -15.00 150.00   52
 39  ω   -161.00-121.00   0.50    0.20    -- -100.00 -61.00  30.00   80
 40  ω   -168.00 -91.00   0.50    0.20    -- -100.00 -45.00 -60.00  154
 41  ω   -166.00-105.00   0.50    0.20    -- -100.00 -63.00-110.00  122
 42  ω   -107.00 -36.00   0.50    0.20    -- -100.00 110.00  64.07  142
 43  ω    -95.00 -25.00   0.50    0.05    --  -46.62 125.00 150.00  140
 44  ω   -108.00 -63.00   0.50    0.20    -- -100.00 109.00  -3.76   90
 45  ω    -91.00 -28.00   0.50    0.20    -- -100.00 125.00 -90.00  126
 46  ω    -63.00 -32.00   0.50    0.20    -- -100.00 125.00-150.00   62
 47  ω   -112.00 -86.00   0.50    0.20    -- -100.00 125.00-150.00   52
 48  ω   -112.00 -67.00   0.50    0.20    -- -100.00 125.00 -60.00   90
 49  ω   -108.00 -49.00   0.50    0.20    -- -100.00 113.00  19.11  118
 50  ω   -109.00 -27.00   0.50    0.20    -- -100.00 125.00  60.00  164
 51  ω   -107.00 -82.00   0.50    0.20    -- -100.00 108.00 164.20   50
 52  ω   -168.00-115.00   0.50    0.20    -- -100.00 -15.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040155000
_diffrn_orient_matrix_UB_12      0.0474287000
_diffrn_orient_matrix_UB_13      0.0445737000
_diffrn_orient_matrix_UB_21      0.1090183000
_diffrn_orient_matrix_UB_22      0.0308898000
_diffrn_orient_matrix_UB_23      -0.0398399000
_diffrn_orient_matrix_UB_31      -0.0470234000
_diffrn_orient_matrix_UB_32      0.0689115000
_diffrn_orient_matrix_UB_33      -0.0553394000
_diffrn_oxdiff_digest_frames     
;
01a5f37f8e6d140dcce45c9c10abae13bb044569d39
;
_diffrn_oxdiff_digest_hkl        
;
01aae2dd623d35e16def65006366db20b7b2ef
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12055
_reflns_number_total             19131
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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         0.888
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         19131
_refine_ls_number_restraints     1529
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0964
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1865P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2783
_refine_ls_wR_factor_ref         0.3013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H81 of C81, H30 of C30, H80 of C80, H2 of C2, H68 of C68,
   H76 of C76, H69 of C69, H73 of C73, H74 of C74, H88 of C88, H8 of C8, H79 of
  C79, H89 of C89, H78 of C78, H16 of C16, H53 of C53, H84 of C84, H61 of C61,
  H33A of C33A, H61A of C61A, H84A of C84A, All C(H,H,H,H) groups, All N(H)
  groups
 At 1.5 times of:
  All C(H,H,H) groups, H33 of C33
2. Restrained distances
 C38-C41
 2.5 with sigma of 0.02
 C37-C39
 2.5 with sigma of 0.02
 C38-C36
 2.5 with sigma of 0.02
 C41A-C38A
 2.5 with sigma of 0.02
 C39A-C37A
 2.5 with sigma of 0.02
 C36A-C38A
 2.5 with sigma of 0.02
 C63A-C61A
 2.5 with sigma of 0.02
 F4-B1 = F2-B1 = F1-B1 = F3-B1 = F2A-B1A = F4A-B1A = F1A-B1A = F3A-B1A
 1.2 with sigma of 0.01
 F1-F2 = F1-F3 = F1-F4 = F2-F3 = F2-F4 = F3-F4
 2.2 with sigma of 0.01
 F1A-F2A = F1A-F3A = F1A-F4A = F2A-F3A = F2A-F4A = F3A-F4A
 2.2 with sigma of 0.01
 C67A-C61A
 2.5 with sigma of 0.01
 C65A-C63A
 2.5 with sigma of 0.02
 C40A-C39A
 2.5 with sigma of 0.02
 C94-C84 = C93-C87
 2.5 with sigma of 0.02
 C94A-C92A
 2.5 with sigma of 0.02
 C94-C92
 2.5 with sigma of 0.02
 O12-C60A = C61A-C60A = C67A-C66A = C66A-C61A = C62A-C61A = C63A-C62A = C64A-
 C63A = C65A-C64A
 1.48 with sigma of 0.01
 O12-C60 = C61-C60 = C66-C61 = C67-C66 = C62-C61 = C63-C62 = C64-C63 = C65-C64
 1.48 with sigma of 0.01
 O14-C83 = C84-C83 = C85-C84 = C86-C85 = C87-C84 = C94-C87 = C94-C93 = C93-C92
 1.48 with sigma of 0.01
 O14-C83A = O14-C83 = C84-C83 = C84A-C83A = C87-C84 = C87A-C84A = C94A-C87A =
 C94-C87 = C94A-C93A = C94-C93 = C93-C92 = C93A-C92A = C85-C84 = C85A-C84A =
 C86-C85 = C86A-C85A
 1.48 with sigma of 0.01
 C35-C37
 2.5 with sigma of 0.02
 C37A-C35A
 2.5 with sigma of 0.02
 C36A-C34
 2.5 with sigma of 0.02
 C34-C35A
 1.48 with sigma of 0.01
 C41A-C40A = C41A-C39A = C39A-C38A = C38A-C37A = C37A-C36A = C36A-C35A = C35A-
 C34
 1.48 with sigma of 0.01
 C33A-C35A
 2.5 with sigma of 0.02
 C32-C34
 2.4 with sigma of 0.01
 C34-C42
 2.4 with sigma of 0.01
 C42-C32
 2.4 with sigma of 0.01
 C33-C32 = C33-C34 = C33-C42
 1.48 with sigma of 0.01
 C33-C35
 2.5 with sigma of 0.02
 C33-C43
 2.5 with sigma of 0.01
 C40-C39
 2.5 with sigma of 0.02
 C34-C33 = C36-C35 = C37-C36 = C38-C37 = C39-C38 = C41-C39 = C41-C40
 1.48 with sigma of 0.01
 C95-C23 = C23-C22 = C22-C21
 1.48 with sigma of 0.01
 C28-C1AA
 2.5 with sigma of 0.02
 C29-C1AA = C1AA-C15 = C29-C28
 1.48 with sigma of 0.01
 C29A-C28 = C29-C28 = C29A-C1AA = C22-C21 = C22A-C21
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F2 \\sim F1 \\sim F3 \\sim F4 \\sim B1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
F2 \\sim F1 \\sim F3 \\sim F4 \\sim B1 \\sim F1A \\sim F2A \\sim B1A \\sim F3A
\\sim F4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C65 \\sim C63 \\sim C60 \\sim C66 \\sim C62 \\sim C64 \\sim C61 \\sim C67 \\sim
C65A \\sim C63A \\sim C60A \\sim C66A \\sim C62A \\sim C64A \\sim C61A \\sim
C67A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C85 \\sim C84 \\sim C86 \\sim C87 \\sim C92 \\sim C94 \\sim C93 \\sim C83:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C83 \\sim C85 \\sim C84 \\sim C86 \\sim C87 \\sim C92 \\sim C94 \\sim C93 \\sim
C85A \\sim C84A \\sim C86A \\sim C87A \\sim C92A \\sim C94A \\sim C93A \\sim
C83A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C34 \\sim C36 \\sim C35 \\sim C37 \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C36A \\sim C35A \\sim C37A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C23 \\sim C22 \\sim C95: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(B1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq,
Uanis(B1A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C60A)
\\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C64A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C67A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(C85A) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(C86A)
\\sim Ueq, Uanis(C87A) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C93A) \\sim Ueq, Uanis(C83A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A)
\\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) = Uanis(C34A) = Uanis(C33A) = Uanis(C35A)
Uanis(C22A) = Uanis(C22)
Uanis(C29) = Uanis(C29A)
4. Rigid body (RIGU) restrains
 F2, F1, F3, F4, B1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F2, F1, F3, F4, B1, F1A, F2A, B1A, F3A, F4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, C63, C60, C66, C62, C64, C61, C67, C65A, C63A, C60A, C66A, C62A, C64A,
 C61A, C67A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C83, C85, C84, C86, C87, C92, C94, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C83, C85, C84, C86, C87, C92, C94, C93, C85A, C84A, C86A, C87A, C92A, C94A,
 C93A, C83A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C39, C40, C41, C34, C36, C35, C37, C38A, C39A, C40A, C41A, C36A, C35A,
 C37A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C22, C95
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(H21C)=Sof(H21D)=Sof(H28C)=Sof(H28D)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C22A)=Sof(H22C)=Sof(H22D)=
 Sof(H22E)=Sof(C29A)=Sof(H29D)=Sof(H29E)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C95)=Sof(H95A)=
 Sof(H95B)=Sof(H95C)=FVAR(1)
 Sof(H32C)=Sof(H32D)=Sof(H42C)=Sof(H42D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C34A)=Sof(H34C)=
 Sof(H34D)=Sof(C33A)=Sof(H33A)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H32A)=Sof(H32B)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33)=Sof(H42A)=Sof(H42B)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C37)=Sof(H37A)=Sof(H37B)=FVAR(2)
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C63A)=Sof(H63C)=Sof(H63D)=
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C62A)=
 Sof(H62C)=Sof(H62D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(C61A)=Sof(H61A)=
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=1-FVAR(3)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C60)=
 Sof(H60A)=Sof(H60B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C61)=Sof(H61)=Sof(C67)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=FVAR(3)
 Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C84A)=Sof(H84A)=Sof(C86A)=Sof(H86D)=
 Sof(H86E)=Sof(H86F)=Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C92A)=Sof(H92D)=
 Sof(H92E)=Sof(H92F)=Sof(C94A)=Sof(H94C)=Sof(H94D)=Sof(C93A)=Sof(H93C)=
 Sof(H93D)=Sof(C83A)=Sof(H83C)=Sof(H83D)=1-FVAR(4)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C84)=Sof(H84)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C92)=
 Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C93)=Sof(H93A)=
 Sof(H93B)=FVAR(4)
 Sof(F1A)=Sof(F2A)=Sof(B1A)=Sof(F3A)=Sof(F4A)=1-FVAR(5)
 Sof(F2)=Sof(F1)=Sof(F3)=Sof(F4)=Sof(B1)=FVAR(5)
 Fixed U11: F2A(0.257365)
 Fixed U12: F2A(0.020635)
 Fixed U13: F2A(0.002256)
 Fixed U22: F2A(0.406659)
 Fixed U23: F2A(0.045291)
 Fixed U33: F2A(0.2839)
 Fixed X: C33(0.280089) C37A(0.282949) C64A(-0.07098) F2A(0.8941) C15(0.75109)
 Fixed Y: C33(0.38795) C37A(0.40336) C64A(1.08288) F2A(0.83125) C15(-0.23467)
 Fixed Z: C33(0.88224) C37A(1.09939) C64A(0.543361) F2A(0.570609) C15(0.80512)
6.a Riding coordinates:
 C40(H40A,H40B,H40C), C33(H33), C95(H95A,H95B,H95C)
6.b Ternary CH refined with riding coordinates:
 C16(H16), C84(H84), C61(H61), C61A(H61A), C84A(H84A), C33A(H33A)
6.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C2AA(H2AA,
 H2AB), C17(H17A,H17B), C18(H18A,H18B), C24(H24A,H24B), C32(H32A,H32B),
 C32(H32C,H32D), C19(H19A,H19B), C25(H25A,H25B), C45(H45A,H45B), C63(H63A,H63B),
  C60(H60A,H60B), C20(H20A,H20B), C43(H43A,H43B), C34(H34A,H34B), C44(H44A,
 H44B), C46(H46A,H46B), C21(H21A,H21B), C21(H21C,H21D), C26(H26A,H26B),
 C83(H83A,H83B), C66(H66A,H66B), C85(H85A,H85B), C27(H27A,H27B), C62(H62A,H62B),
  C22(H22A,H22B), C64(H64A,H64B), C42(H42A,H42B), C42(H42C,H42D), C28(H28A,
 H28B), C28(H28C,H28D), C87(H87A,H87B), C36(H36A,H36B), C35(H35A,H35B),
 C37(H37A,H37B), C94(H94A,H94B), C93(H93A,H93B), C38A(H38C,H38D), C39A(H39C,
 H39D), C41A(H41C,H41D), C36A(H36C,H36D), C35A(H35C,H35D), C37A(H37C,H37D),
 C63A(H63C,H63D), C60A(H60C,H60D), C66A(H66C,H66D), C62A(H62C,H62D), C64A(H64C,
 H64D), C85A(H85C,H85D), C87A(H87C,H87D), C94A(H94C,H94D), C93A(H93C,H93D),
 C83A(H83C,H83D), C34A(H34C,H34D), C1AA(H1AA,H1AB), C29A(H29D,H29E)
6.d Me refined with riding coordinates:
 C65(H65A,H65B,H65C), C10(H10A,H10B,H10C), C77(H77A,H77B,H77C), C55(H55A,H55B,
 H55C), C52(H52A,H52B,H52C), C7(H7A,H7B,H7C), C47(H47A,H47B,H47C), C67(H67A,
 H67B,H67C), C86(H86A,H86B,H86C), C29(H29A,H29B,H29C), C92(H92A,H92B,H92C),
 C65A(H65D,H65E,H65F), C67A(H67D,H67E,H67F), C86A(H86D,H86E,H86F), C92A(H92D,
 H92E,H92F), C22A(H22C,H22D,H22E)
6.e Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N5(H5), N7(H7), N6(H6), N1(H1), C2(H2), C80(H80), C30(H30),
 C81(H81), C78(H78), C8(H8), C79(H79), C76(H76), C73(H73), C69(H69), C89(H89),
 C53(H53), C88(H88), C74(H74), C68(H68)
6.f Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C40A(H40D,H40E,H40F), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_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
O6 O 0.53974(15) 0.40684(10) 0.59827(10) 0.0387(4) Uani 1 1 d . . . . .
O2 O 0.71388(15) 0.72265(10) 0.25758(10) 0.0414(4) Uani 1 1 d . . . . .
O4 O 0.73424(16) 0.38618(10) 0.47467(10) 0.0411(4) Uani 1 1 d . . . . .
O7 O 0.31372(17) 0.49077(10) 0.76661(10) 0.0436(5) Uani 1 1 d . . . . .
O8 O 0.43186(16) 0.70843(11) 0.65210(11) 0.0471(5) Uani 1 1 d . . . . .
O14 O 1.00249(17) 0.76030(13) 0.13644(11) 0.0528(5) Uani 1 1 d D . . . .
O5 O 0.62924(18) 0.63621(11) 0.47874(11) 0.0511(5) Uani 1 1 d . . . . .
O3 O 0.96233(17) 0.53884(13) 0.25425(11) 0.0509(5) Uani 1 1 d . . . . .
O9 O 0.12043(18) 0.61941(12) 0.82550(11) 0.0541(6) Uani 1 1 d . . . . .
O10 O 0.06838(19) 0.89761(12) 0.75912(11) 0.0547(6) Uani 1 1 d . . . . .
O1 O 0.8345(2) 1.11259(13) 0.08378(12) 0.0627(7) Uani 1 1 d . . . . .
O11 O 0.3117(2) 0.90792(12) 0.55056(11) 0.0610(7) Uani 1 1 d . . . . .
O13 O 0.4551(2) 1.04794(13) 0.34507(12) 0.0648(7) Uani 1 1 d . . . . .
O12 O 0.1851(2) 1.07505(13) 0.62459(13) 0.0657(7) Uani 1 1 d D . . . .
N4 N 0.65680(18) 0.51168(12) 0.48920(11) 0.0356(5) Uani 1 1 d . . . . .
H4 H 0.636714 0.463756 0.516106 0.043 Uiso 1 1 calc R . . . .
N3 N 0.87407(18) 0.67026(13) 0.26242(11) 0.0382(5) Uani 1 1 d . . . . .
H3 H 0.940253 0.677349 0.243759 0.046 Uiso 1 1 calc R . . . .
N5 N 0.28070(19) 0.64766(13) 0.71766(11) 0.0402(5) Uani 1 1 d . . . . .
H5 H 0.249880 0.602417 0.738883 0.048 Uiso 1 1 calc R . . . .
N7 N 0.4656(2) 1.15429(13) 0.36750(12) 0.0449(6) Uani 1 1 d . . . . .
H7 H 0.496338 1.199287 0.350805 0.054 Uiso 1 1 calc R . . . .
N6 N 0.2171(2) 0.92622(13) 0.64521(12) 0.0439(6) Uani 1 1 d . . . . .
H6 H 0.190912 0.961498 0.661190 0.053 Uiso 1 1 calc R . . . .
N1 N 0.7624(2) 1.00328(13) 0.17288(12) 0.0447(6) Uani 1 1 d . . . . .
H1 H 0.711883 0.985994 0.209994 0.054 Uiso 1 1 calc R . . . .
C2 C 0.7931(2) 0.86986(16) 0.19559(13) 0.0385(6) Uani 1 1 d . . . . .
H2 H 0.728882 0.859715 0.227986 0.046 Uiso 1 1 calc R . . . .
N8 N 0.6459(3) 1.25985(17) 0.15846(15) 0.0637(8) Uani 1 1 d . . . . .
C14 C 0.4986(2) 0.46233(14) 0.62175(13) 0.0340(5) Uani 1 1 d . . . . .
C48 C 0.4156(2) 0.58094(15) 0.66396(13) 0.0353(5) Uani 1 1 d . . . . .
C4 C 0.8078(2) 0.72988(15) 0.23814(13) 0.0366(6) Uani 1 1 d . . . . .
C65 C -0.2289(8) 1.0250(6) 0.6307(5) 0.123(3) Uani 0.707(4) 1 d D U P A 1
H65A H -0.266578 0.998715 0.611772 0.184 Uiso 0.707(4) 1 calc R . P A 1
H65B H -0.191228 0.986669 0.664910 0.184 Uiso 0.707(4) 1 calc R . P A 1
H65C H -0.277783 1.053050 0.654068 0.184 Uiso 0.707(4) 1 calc R . P A 1
C80 C 0.4883(2) 0.59536(14) 0.60237(13) 0.0343(5) Uani 1 1 d . . . . .
H80 H 0.509665 0.647347 0.574157 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4250(2) 0.44543(15) 0.68426(14) 0.0361(5) Uani 1 1 d . . . . .
H30 H 0.403133 0.393559 0.712418 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7334(2) 0.52186(15) 0.42853(13) 0.0353(5) Uani 1 1 d . . . . .
C23 C 1.1668(7) 0.3901(6) 0.4699(5) 0.060(2) Uani 0.363(8) 1 d D U P B 1
H23A H 1.189970 0.344169 0.507950 0.072 Uiso 0.363(8) 1 calc R . P B 1
H23B H 1.196875 0.436102 0.469410 0.072 Uiso 0.363(8) 1 calc R . P B 1
C49 C 0.3774(2) 0.65041(15) 0.67839(13) 0.0376(6) Uani 1 1 d . . . . .
C13 C 0.5320(2) 0.53874(14) 0.57922(13) 0.0342(5) Uani 1 1 d . . . . .
C38 C 0.3770(13) 0.4489(11) 1.1373(7) 0.151(3) Uani 0.495(5) 1 d D U P C 1
H38A H 0.442342 0.473295 1.105880 0.181 Uiso 0.495(5) 1 calc R . P C 1
H38B H 0.390236 0.392403 1.156453 0.181 Uiso 0.495(5) 1 calc R . P C 1
C81 C 0.7670(2) 0.59264(15) 0.37609(13) 0.0358(5) Uani 1 1 d . . . . .
H81 H 0.739444 0.638869 0.380485 0.043 Uiso 1 1 calc R . . . .
C12 C 0.6103(2) 0.56654(15) 0.51125(14) 0.0382(6) Uani 1 1 d . . . . .
C39 C 0.3638(15) 0.4706(9) 1.1983(6) 0.150(3) Uani 0.495(5) 1 d D U P C 1
H39A H 0.313991 0.513992 1.192499 0.181 Uiso 0.495(5) 1 calc R . P C 1
H39B H 0.430586 0.487883 1.200184 0.181 Uiso 0.495(5) 1 calc R . P C 1
C9 C 0.7754(2) 0.45391(15) 0.42149(14) 0.0376(6) Uani 1 1 d . . . . .
C3 C 0.8522(2) 0.80817(16) 0.18902(13) 0.0388(6) Uani 1 1 d . . . . .
C31 C 0.3840(2) 0.50390(14) 0.70523(13) 0.0347(5) Uani 1 1 d . . . . .
C58 C 0.2970(2) 1.03770(15) 0.54012(14) 0.0392(6) Uani 1 1 d . . . . .
C40 C 0.2776(11) 0.4133(9) 1.3296(7) 0.126(4) Uani 0.495(5) 1 d D U P C 1
H40A H 0.218595 0.448916 1.322712 0.190 Uiso 0.495(5) 1 d R . P C 1
H40B H 0.254745 0.362716 1.366712 0.190 Uiso 0.495(5) 1 d R . P C 1
H40C H 0.329735 0.434046 1.343562 0.190 Uiso 0.495(5) 1 d R . P C 1
C5 C 0.8413(2) 0.59707(15) 0.31656(13) 0.0364(5) Uani 1 1 d . . . . .
C78 C 0.3676(2) 1.05708(15) 0.47600(14) 0.0403(6) Uani 1 1 d . . . . .
H78 H 0.397164 1.017241 0.461442 0.048 Uiso 1 1 calc R . . . .
C6 C 0.8859(2) 0.52977(17) 0.31213(14) 0.0403(6) Uani 1 1 d . . . . .
C8 C 0.8527(2) 0.45748(16) 0.36479(14) 0.0407(6) Uani 1 1 d . . . . .
H8 H 0.882998 0.411324 0.361588 0.049 Uiso 1 1 calc R . . . .
C70 C 0.3952(2) 1.13305(15) 0.43343(14) 0.0411(6) Uani 1 1 d . . . . .
C41 C 0.3258(16) 0.4034(9) 1.2650(7) 0.159(4) Uani 0.495(5) 1 d D U P C 1
H41A H 0.275446 0.376150 1.254956 0.191 Uiso 0.495(5) 1 calc R . P C 1
H41B H 0.385027 0.367733 1.275892 0.191 Uiso 0.495(5) 1 calc R . P C 1
C0AA C 0.8247(2) 0.94616(16) 0.15636(14) 0.0419(6) Uani 1 1 d . . . . .
C57 C 0.2758(2) 0.95200(15) 0.57885(14) 0.0405(6) Uani 1 1 d . . . . .
C82 C 0.9457(2) 0.82272(18) 0.13957(15) 0.0440(6) Uani 1 1 d . . . . .
C79 C 0.2487(2) 0.78694(16) 0.68042(14) 0.0417(6) Uani 1 1 d . . . . .
H79 H 0.302986 0.796903 0.640324 0.050 Uiso 1 1 calc R . . . .
C50 C 0.2257(2) 0.71100(16) 0.72728(14) 0.0411(6) Uani 1 1 d . . . . .
C56 C 0.1944(2) 0.84841(16) 0.69081(14) 0.0435(6) Uani 1 1 d . . . . .
C2AA C 0.5160(2) 0.32611(14) 0.64008(15) 0.0410(6) Uani 1 1 d . . . . .
H2AA H 0.534337 0.297663 0.609040 0.049 Uiso 1 1 calc R . . . .
H2AB H 0.440678 0.320946 0.658686 0.049 Uiso 1 1 calc R . . . .
C76 C 0.6267(3) 1.09919(16) 0.23337(15) 0.0476(7) Uani 1 1 d . . . . .
H76 H 0.618838 1.044765 0.258503 0.057 Uiso 1 1 calc R . . . .
C1 C 0.7705(3) 1.08174(16) 0.13870(15) 0.0481(7) Uani 1 1 d . . . . .
C54 C 0.1149(2) 0.83328(17) 0.75072(15) 0.0456(7) Uani 1 1 d . . . . .
C51 C 0.1423(2) 0.69645(16) 0.78426(15) 0.0456(7) Uani 1 1 d . . . . .
C72 C 0.5657(3) 1.14872(16) 0.25946(14) 0.0467(7) Uani 1 1 d . . . . .
C71 C 0.4900(3) 1.11223(17) 0.32800(15) 0.0496(7) Uani 1 1 d . . . . .
C59 C 0.2555(2) 1.09667(17) 0.56177(16) 0.0466(7) Uani 1 1 d . . . . .
C73 C 0.5753(3) 1.22831(16) 0.22203(15) 0.0479(7) Uani 1 1 d . . . . .
H73 H 0.533066 1.261787 0.240070 0.057 Uiso 1 1 calc R . . . .
C69 C 0.3554(3) 1.19079(17) 0.45652(16) 0.0491(7) Uani 1 1 d . . . . .
H69 H 0.375670 1.243004 0.428318 0.059 Uiso 1 1 calc R . . . .
C10 C 0.7709(3) 0.31520(16) 0.46952(16) 0.0493(7) Uani 1 1 d . . . . .
H10A H 0.735440 0.271748 0.510569 0.074 Uiso 1 1 calc R . . . .
H10B H 0.757120 0.314638 0.426141 0.074 Uiso 1 1 calc R . . . .
H10C H 0.845278 0.310447 0.468325 0.074 Uiso 1 1 calc R . . . .
C75 C 0.6993(3) 1.12889(16) 0.17054(14) 0.0461(7) Uani 1 1 d . . . . .
C89 C 0.9150(3) 0.96041(18) 0.10530(16) 0.0502(7) Uani 1 1 d . . . . .
H89 H 0.936387 1.012159 0.076074 0.060 Uiso 1 1 calc R . . . .
C53 C 0.0877(3) 0.75773(18) 0.79589(15) 0.0488(7) Uani 1 1 d . . . . .
H53 H 0.031606 0.747700 0.834927 0.059 Uiso 1 1 calc R . . . .
C16 C 0.5714(2) 0.28855(16) 0.70175(16) 0.0447(7) Uani 1 1 d . . . . .
H16 H 0.545006 0.312308 0.736548 0.054 Uiso 1 1 calc R . . . .
C17 C 0.6889(3) 0.29839(17) 0.67967(17) 0.0485(7) Uani 1 1 d . . . . .
H17A H 0.721027 0.255262 0.715041 0.058 Uiso 1 1 calc R . . . .
H17B H 0.711537 0.293569 0.633870 0.058 Uiso 1 1 calc R . . . .
C88 C 0.9735(3) 0.89950(19) 0.09700(16) 0.0518(8) Uani 1 1 d . . . . .
H88 H 1.034405 0.910195 0.061365 0.062 Uiso 1 1 calc R . . . .
C74 C 0.7079(3) 1.20953(16) 0.13423(15) 0.0487(7) Uani 1 1 d . . . . .
H74 H 0.757887 1.230319 0.091695 0.058 Uiso 1 1 calc R . . . .
C68 C 0.2862(3) 1.17270(18) 0.52044(18) 0.0521(8) Uani 1 1 d . . . . .
H68 H 0.259753 1.212457 0.535928 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7302(3) 0.37461(19) 0.67214(19) 0.0531(7) Uani 1 1 d . . . . .
H18A H 0.702147 0.417941 0.634531 0.064 Uiso 1 1 calc R . . . .
H18B H 0.705026 0.381188 0.716981 0.064 Uiso 1 1 calc R . . . .
C24 C 0.5398(3) 0.20222(17) 0.73670(17) 0.0519(7) Uani 1 1 d . . . . .
H24A H 0.467845 0.198688 0.732628 0.062 Uiso 1 1 calc R . . . .
H24B H 0.584280 0.174541 0.710129 0.062 Uiso 1 1 calc R . . . .
C32 C 0.2847(3) 0.41218(16) 0.81329(14) 0.0524(8) Uani 1 1 d D . . . .
H32A H 0.216030 0.403710 0.806800 0.063 Uiso 0.495(5) 1 calc R . P C 1
H32B H 0.333814 0.377840 0.796705 0.063 Uiso 0.495(5) 1 calc R . P C 1
H32C H 0.346484 0.378214 0.817123 0.063 Uiso 0.505(5) 1 calc R . P C 2
H32D H 0.236071 0.393226 0.794554 0.063 Uiso 0.505(5) 1 calc R . P C 2
C77 C 0.6551(3) 1.34668(18) 0.11817(17) 0.0578(9) Uani 1 1 d . . . . .
H77A H 0.605137 1.372271 0.143476 0.087 Uiso 1 1 calc R . . . .
H77B H 0.724984 1.362651 0.114111 0.087 Uiso 1 1 calc R . . . .
H77C H 0.641002 1.361360 0.070815 0.087 Uiso 1 1 calc R . . . .
C55 C -0.0105(3) 0.8854(2) 0.82065(18) 0.0598(9) Uani 1 1 d . . . . .
H55A H -0.037203 0.935470 0.820361 0.090 Uiso 1 1 calc R . . . .
H55B H -0.066632 0.855500 0.820570 0.090 Uiso 1 1 calc R . . . .
H55C H 0.018372 0.856765 0.863147 0.090 Uiso 1 1 calc R . . . .
C19 C 0.8479(3) 0.3790(2) 0.65421(19) 0.0560(8) Uani 1 1 d . . . . .
H19A H 0.868656 0.426285 0.656927 0.067 Uiso 1 1 calc R . . . .
H19B H 0.875549 0.333961 0.690580 0.067 Uiso 1 1 calc R . . . .
C52 C 0.0231(3) 0.6022(2) 0.8724(2) 0.0742(12) Uani 1 1 d . . . . .
H52A H 0.016245 0.546068 0.898737 0.111 Uiso 1 1 calc R . . . .
H52B H 0.017753 0.626886 0.905565 0.111 Uiso 1 1 calc R . . . .
H52C H -0.031924 0.621928 0.845210 0.111 Uiso 1 1 calc R . . . .
C25 C 0.5475(3) 0.1615(2) 0.81402(19) 0.0644(9) Uani 1 1 d . . . . .
H25A H 0.503787 0.189347 0.840733 0.077 Uiso 1 1 calc R . . . .
H25B H 0.619677 0.163872 0.818256 0.077 Uiso 1 1 calc R . . . .
C7 C 1.0166(4) 0.4710(2) 0.2533(2) 0.0734(12) Uani 1 1 d . . . . .
H7A H 1.068965 0.484426 0.209661 0.110 Uiso 1 1 calc R . . . .
H7B H 1.050023 0.447674 0.294193 0.110 Uiso 1 1 calc R . . . .
H7C H 0.968119 0.433930 0.255225 0.110 Uiso 1 1 calc R . . . .
C45 C 0.2703(4) 0.1101(2) 0.9839(2) 0.0752(12) Uani 1 1 d . . . . .
H45A H 0.342527 0.113421 0.987561 0.090 Uiso 1 1 calc R . . . .
H45B H 0.271416 0.110530 0.936835 0.090 Uiso 1 1 calc R . . . .
C63 C -0.0994(5) 1.1192(3) 0.6030(3) 0.0650(15) Uani 0.707(4) 1 d D U P A 1
H63A H -0.149088 1.151914 0.621268 0.078 Uiso 0.707(4) 1 calc R . P A 1
H63B H -0.047696 1.154005 0.563911 0.078 Uiso 0.707(4) 1 calc R . P A 1
C60 C 0.1186(5) 1.1391(3) 0.6349(3) 0.0521(13) Uani 0.707(4) 1 d D U P A 1
H60A H 0.099032 1.174615 0.589726 0.062 Uiso 0.707(4) 1 calc R . P A 1
H60B H 0.156629 1.169070 0.650797 0.062 Uiso 0.707(4) 1 calc R . P A 1
C20 C 0.8967(3) 0.3804(3) 0.5826(2) 0.0700(10) Uani 1 1 d . . . . .
H20A H 0.867170 0.424356 0.546398 0.084 Uiso 1 1 calc R . . . .
H20B H 0.877775 0.332251 0.580519 0.084 Uiso 1 1 calc R . . . .
C43 C 0.2627(4) 0.2546(2) 0.9345(2) 0.0806(13) Uani 1 1 d D . . . .
H43A H 0.279290 0.251698 0.887713 0.097 Uiso 1 1 calc R . . . .
H43B H 0.328316 0.260232 0.946701 0.097 Uiso 1 1 calc R . . . .
C34 C 0.3094(7) 0.4265(4) 0.9203(4) 0.057(2) Uani 0.495(5) 1 d D U P C 1
H34A H 0.317370 0.480542 0.884510 0.069 Uiso 0.495(5) 1 calc R . P C 1
H34B H 0.380831 0.407373 0.923717 0.069 Uiso 0.495(5) 1 calc R . P C 1
C44 C 0.2122(5) 0.1800(2) 0.9888(2) 0.0833(14) Uani 1 1 d . . . . .
H44A H 0.207622 0.178394 1.036640 0.100 Uiso 1 1 calc R . . . .
H44B H 0.141127 0.178664 0.982049 0.100 Uiso 1 1 calc R . . . .
C46 C 0.2250(4) 0.0339(2) 1.0405(2) 0.0794(13) Uani 1 1 d . . . . .
H46A H 0.229414 0.031131 1.087548 0.095 Uiso 1 1 calc R . . . .
H46B H 0.151238 0.031993 1.039517 0.095 Uiso 1 1 calc R . . . .
C21 C 1.0125(3) 0.3873(3) 0.5636(2) 0.0742(11) Uani 1 1 d D . . . .
H21A H 1.032875 0.432909 0.569337 0.089 Uiso 0.363(8) 1 calc R . P B 1
H21B H 1.043412 0.340754 0.596389 0.089 Uiso 0.363(8) 1 calc R . P B 1
H21C H 1.041393 0.348017 0.603346 0.089 Uiso 0.637(8) 1 calc R . P B 2
H21D H 1.030821 0.438865 0.559027 0.089 Uiso 0.637(8) 1 calc R . P B 2
C26 C 0.5143(4) 0.0774(3) 0.8470(2) 0.0882(16) Uani 1 1 d . . . . .
H26A H 0.443752 0.074900 0.839908 0.106 Uiso 1 1 calc R . . . .
H26B H 0.511817 0.056532 0.898513 0.106 Uiso 1 1 calc R . . . .
C83 C 1.1076(5) 0.7689(5) 0.0968(5) 0.056(2) Uani 0.462(5) 1 d D U P D 1
H83A H 1.148881 0.797501 0.112059 0.067 Uiso 0.462(5) 1 calc R . P D 1
H83B H 1.108709 0.798061 0.045613 0.067 Uiso 0.462(5) 1 calc R . P D 1
C66 C -0.0337(4) 1.1649(3) 0.7132(3) 0.0516(11) Uani 0.707(4) 1 d D U P A 1
H66A H 0.014305 1.188524 0.728534 0.062 Uiso 0.707(4) 1 calc R . P A 1
H66B H -0.058210 1.206357 0.672520 0.062 Uiso 0.707(4) 1 calc R . P A 1
C85 C 1.0989(9) 0.6318(6) 0.1001(5) 0.074(3) Uani 0.462(5) 1 d D U P D 1
H85A H 1.028317 0.625216 0.129086 0.088 Uiso 0.462(5) 1 calc R . P D 1
H85B H 1.135506 0.581813 0.119493 0.088 Uiso 0.462(5) 1 calc R . P D 1
C27 C 0.5862(5) 0.0261(2) 0.8161(3) 0.0924(17) Uani 1 1 d . . . . .
H27A H 0.578248 0.041604 0.766686 0.111 Uiso 1 1 calc R . . . .
H27B H 0.658117 0.037337 0.814387 0.111 Uiso 1 1 calc R . . . .
C62 C -0.0442(4) 1.0663(3) 0.6620(3) 0.0560(11) Uani 0.707(4) 1 d D U P A 1
H62A H -0.000271 1.029888 0.645160 0.067 Uiso 0.707(4) 1 calc R . P A 1
H62B H -0.097173 1.035077 0.702659 0.067 Uiso 0.707(4) 1 calc R . P A 1
C22 C 1.0534(11) 0.3957(19) 0.4895(7) 0.079(2) Uani 0.363(8) 1 d D U P B 1
H22A H 1.022010 0.355229 0.481980 0.095 Uiso 0.363(8) 1 calc R . P B 1
H22B H 1.030797 0.446551 0.457031 0.095 Uiso 0.363(8) 1 calc R . P B 1
C64 C -0.1564(4) 1.0794(3) 0.5731(3) 0.0676(13) Uani 0.707(4) 1 d D U P A 1
H64A H -0.193873 1.118124 0.538102 0.081 Uiso 0.707(4) 1 calc R . P A 1
H64B H -0.107055 1.051541 0.548977 0.081 Uiso 0.707(4) 1 calc R . P A 1
C47 C 0.2801(5) -0.0347(3) 1.0303(3) 0.0922(16) Uani 1 1 d . . . . .
H47A H 0.248585 -0.082518 1.067815 0.138 Uiso 1 1 calc R . . . .
H47B H 0.274761 -0.032808 0.984201 0.138 Uiso 1 1 calc R . . . .
H47C H 0.352918 -0.033670 1.032220 0.138 Uiso 1 1 calc R . . . .
C33 C 0.280089 0.387950 0.882240 0.0809(16) Uani 0.495(5) 1 d D . P C 1
H33 H 0.341200 0.359540 0.887310 0.121 Uiso 0.495(5) 1 d R . P C 1
C84 C 1.1509(6) 0.6897(5) 0.1107(5) 0.0632(18) Uani 0.462(5) 1 d D U P D 1
H84 H 1.157948 0.666343 0.161386 0.076 Uiso 0.462(5) 1 calc R . P D 1
C61 C 0.0237(3) 1.1044(2) 0.6895(2) 0.0503(10) Uani 0.707(4) 1 d D U P A 1
H61 H 0.046626 1.062777 0.731536 0.060 Uiso 0.707(4) 1 calc R . P A 1
C67 C -0.1241(5) 1.1324(3) 0.7725(3) 0.0643(14) Uani 0.707(4) 1 d D U P A 1
H67A H -0.158460 1.173870 0.785744 0.096 Uiso 0.707(4) 1 calc R . P A 1
H67B H -0.172807 1.110031 0.757327 0.096 Uiso 0.707(4) 1 calc R . P A 1
H67C H -0.100270 1.092192 0.813358 0.096 Uiso 0.707(4) 1 calc R . P A 1
C42 C 0.1955(5) 0.3263(3) 0.9291(3) 0.107(2) Uani 1 1 d D . . . .
H42A H 0.168987 0.328398 0.975783 0.129 Uiso 0.495(5) 1 calc R . P C 1
H42B H 0.137533 0.330382 0.905342 0.129 Uiso 0.495(5) 1 calc R . P C 1
H42C H 0.169462 0.321661 0.978173 0.129 Uiso 0.505(5) 1 calc R . P C 2
H42D H 0.134810 0.321404 0.911248 0.129 Uiso 0.505(5) 1 calc R . P C 2
C28 C 0.5707(6) -0.0614(3) 0.8547(3) 0.134(3) Uani 1 1 d D . . . .
H28A H 0.592963 -0.076769 0.900193 0.160 Uiso 0.363(8) 1 calc R . P B 1
H28B H 0.495256 -0.069753 0.866423 0.160 Uiso 0.363(8) 1 calc R . P B 1
H28C H 0.573012 -0.077444 0.905110 0.160 Uiso 0.637(8) 1 calc R . P B 2
H28D H 0.501649 -0.074384 0.852191 0.160 Uiso 0.637(8) 1 calc R . P B 2
C86 C 1.0902(11) 0.6456(9) 0.0278(6) 0.090(4) Uani 0.462(5) 1 d D U P D 1
H86A H 1.054007 0.602306 0.028962 0.135 Uiso 0.462(5) 1 calc R . P D 1
H86B H 1.051608 0.693680 0.007910 0.135 Uiso 0.462(5) 1 calc R . P D 1
H86C H 1.159345 0.650055 -0.001732 0.135 Uiso 0.462(5) 1 calc R . P D 1
C87 C 1.2570(5) 0.6963(6) 0.0680(4) 0.0694(18) Uani 0.462(5) 1 d D U P D 1
H87A H 1.274457 0.648871 0.058981 0.083 Uiso 0.462(5) 1 calc R . P D 1
H87B H 1.260169 0.740825 0.021735 0.083 Uiso 0.462(5) 1 calc R . P D 1
C36 C 0.3451(10) 0.4454(7) 1.0283(5) 0.092(2) Uani 0.495(5) 1 d D U P C 1
H36A H 0.384738 0.396454 1.044170 0.111 Uiso 0.495(5) 1 calc R . P C 1
H36B H 0.394913 0.486612 0.995639 0.111 Uiso 0.495(5) 1 calc R . P C 1
C29 C 0.6166(15) -0.1179(11) 0.8259(13) 0.115(3) Uani 0.363(8) 1 d D U P B 1
H29A H 0.595477 -0.170110 0.860408 0.173 Uiso 0.363(8) 1 calc R . P B 1
H29B H 0.593313 -0.107112 0.782045 0.173 Uiso 0.363(8) 1 calc R . P B 1
H29C H 0.691965 -0.114195 0.816142 0.173 Uiso 0.363(8) 1 calc R . P B 1
C35 C 0.2741(10) 0.4379(6) 0.9871(5) 0.090(2) Uani 0.495(5) 1 d D U P C 1
H35A H 0.230198 0.484952 0.975790 0.107 Uiso 0.495(5) 1 calc R . P C 1
H35B H 0.228202 0.393933 1.019549 0.107 Uiso 0.495(5) 1 calc R . P C 1
C37 C 0.3040(10) 0.4627(8) 1.0904(6) 0.109(2) Uani 0.495(5) 1 d D U P C 1
H37A H 0.242069 0.430586 1.117846 0.131 Uiso 0.495(5) 1 calc R . P C 1
H37B H 0.281906 0.517612 1.074209 0.131 Uiso 0.495(5) 1 calc R . P C 1
N9 N 0.6127(2) 0.90509(15) 0.31653(14) 0.0566(7) Uani 1 1 d . . . . .
C90 C 0.5498(3) 0.88456(17) 0.36662(16) 0.0491(7) Uani 1 1 d . . . . .
C91 C 0.4684(3) 0.8591(2) 0.42942(18) 0.0618(9) Uani 1 1 d . . . . .
H91A H 0.401528 0.865013 0.415446 0.093 Uiso 1 1 calc GR . . . .
H91B H 0.469310 0.890601 0.456151 0.093 Uiso 1 1 calc GR . . . .
H91C H 0.479619 0.804620 0.459012 0.093 Uiso 1 1 calc GR . . . .
C92 C 1.5185(13) 0.7000(17) 0.0940(13) 0.224(9) Uani 0.462(5) 1 d D U P D 1
H92A H 1.584618 0.695584 0.064356 0.336 Uiso 0.462(5) 1 calc R . P D 1
H92B H 1.516673 0.748176 0.100743 0.336 Uiso 0.462(5) 1 calc R . P D 1
H92C H 1.510409 0.655838 0.140010 0.336 Uiso 0.462(5) 1 calc R . P D 1
C94 C 1.3333(6) 0.7070(8) 0.1048(6) 0.094(2) Uani 0.462(5) 1 d D U P D 1
H94A H 1.326904 0.666285 0.153393 0.113 Uiso 0.462(5) 1 calc R . P D 1
H94B H 1.325584 0.758452 0.107022 0.113 Uiso 0.462(5) 1 calc R . P D 1
C93 C 1.4335(7) 0.7003(8) 0.0590(6) 0.113(3) Uani 0.462(5) 1 d D U P D 1
H93A H 1.435098 0.651929 0.051619 0.136 Uiso 0.462(5) 1 calc R . P D 1
H93B H 1.441381 0.744552 0.012232 0.136 Uiso 0.462(5) 1 calc R . P D 1
C95 C 1.2112(8) 0.3842(7) 0.4016(5) 0.068(3) Uani 0.363(8) 1 d D U P B 1
H95A H 1.285752 0.392719 0.390669 0.102 Uiso 0.363(8) 1 d R . P B 1
H95B H 1.179812 0.423589 0.364089 0.102 Uiso 0.363(8) 1 d R . P B 1
H95C H 1.198162 0.332669 0.404829 0.102 Uiso 0.363(8) 1 d R . P B 1
F2 F 0.8329(14) 0.6825(13) 0.6410(11) 0.378(9) Uani 0.496(6) 1 d D U P E 1
C38A C 0.3124(16) 0.4471(8) 1.1377(8) 0.154(3) Uani 0.505(5) 1 d D U P C 2
H38C H 0.368393 0.483793 1.106360 0.185 Uiso 0.505(5) 1 calc R . P C 2
H38D H 0.252333 0.477352 1.150084 0.185 Uiso 0.505(5) 1 calc R . P C 2
C39A C 0.3468(16) 0.3941(9) 1.2018(8) 0.168(3) Uani 0.505(5) 1 d D U P C 2
H39C H 0.378962 0.347641 1.195435 0.202 Uiso 0.505(5) 1 calc R . P C 2
H39D H 0.287214 0.377431 1.241964 0.202 Uiso 0.505(5) 1 calc R . P C 2
C40A C 0.3719(13) 0.4918(8) 1.2428(8) 0.130(4) Uani 0.505(5) 1 d D U P C 2
H40D H 0.359375 0.539384 1.202870 0.195 Uiso 0.505(5) 1 calc GR . P C 2
H40E H 0.415897 0.503360 1.268891 0.195 Uiso 0.505(5) 1 calc GR . P C 2
H40F H 0.305978 0.471091 1.274384 0.195 Uiso 0.505(5) 1 calc GR . P C 2
C41A C 0.4229(12) 0.4349(10) 1.2167(10) 0.155(3) Uani 0.505(5) 1 d D U P C 2
H41C H 0.459917 0.396738 1.252336 0.186 Uiso 0.505(5) 1 calc R . P C 2
H41D H 0.474208 0.461117 1.172876 0.186 Uiso 0.505(5) 1 calc R . P C 2
C36A C 0.2821(10) 0.4550(6) 1.0266(4) 0.094(2) Uani 0.505(5) 1 d D U P C 2
H36C H 0.352138 0.452091 0.999471 0.113 Uiso 0.505(5) 1 calc R . P C 2
H36D H 0.274364 0.507936 1.025363 0.113 Uiso 0.505(5) 1 calc R . P C 2
C35A C 0.2105(9) 0.4498(5) 0.9856(4) 0.0809(16) Uani 0.505(5) 1 d D U P C 2
H35C H 0.168996 0.497989 0.970479 0.097 Uiso 0.505(5) 1 calc R . P C 2
H35D H 0.162931 0.405889 1.014792 0.097 Uiso 0.505(5) 1 calc R . P C 2
C37A C 0.282949 0.403360 1.099390 0.148(3) Uani 0.505(5) 1 d D U P C 2
H37C H 0.332880 0.360733 1.100923 0.177 Uiso 0.505(5) 1 calc R . P C 2
H37D H 0.213746 0.380459 1.122942 0.177 Uiso 0.505(5) 1 calc R . P C 2
C65A C -0.1447(17) 1.0178(10) 0.5757(13) 0.132(6) Uani 0.293(4) 1 d D U P A 2
H65D H -0.127392 0.983415 0.550699 0.199 Uiso 0.293(4) 1 calc R . P A 2
H65E H -0.140745 0.988718 0.625562 0.199 Uiso 0.293(4) 1 calc R . P A 2
H65F H -0.214860 1.038067 0.572246 0.199 Uiso 0.293(4) 1 calc R . P A 2
C63A C -0.0942(11) 1.1364(8) 0.5795(8) 0.069(3) Uani 0.293(4) 1 d D U P A 2
H63C H -0.163233 1.129146 0.610753 0.083 Uiso 0.293(4) 1 calc R . P A 2
H63D H -0.081559 1.191592 0.547600 0.083 Uiso 0.293(4) 1 calc R . P A 2
C60A C 0.1403(8) 1.1227(7) 0.6620(6) 0.042(2) Uani 0.293(4) 1 d D U P A 2
H60C H 0.187721 1.164262 0.653466 0.051 Uiso 0.293(4) 1 calc R . P A 2
H60D H 0.120286 1.091559 0.713527 0.051 Uiso 0.293(4) 1 calc R . P A 2
C66A C -0.0163(9) 1.1965(6) 0.6707(6) 0.049(2) Uani 0.293(4) 1 d D U P A 2
H66C H 0.029960 1.227884 0.679589 0.058 Uiso 0.293(4) 1 calc R . P A 2
H66D H -0.064072 1.232512 0.642150 0.058 Uiso 0.293(4) 1 calc R . P A 2
C62A C -0.0087(8) 1.0977(6) 0.6173(6) 0.0474(19) Uani 0.293(4) 1 d D U P A 2
H62C H 0.040077 1.073811 0.589147 0.057 Uiso 0.293(4) 1 calc R . P A 2
H62D H -0.037195 1.056122 0.663501 0.057 Uiso 0.293(4) 1 calc R . P A 2
C64A C -0.070980 1.082880 0.543361 0.108(3) Uani 0.293(4) 1 d D U P A 2
H64C H -0.000073 1.062204 0.546158 0.130 Uiso 0.293(4) 1 calc R . P A 2
H64D H -0.074252 1.111596 0.492797 0.130 Uiso 0.293(4) 1 calc R . P A 2
C61A C 0.0473(7) 1.1547(5) 0.6290(4) 0.0395(17) Uani 0.293(4) 1 d D U P A 2
H61A H 0.073849 1.195355 0.580971 0.047 Uiso 0.293(4) 1 calc R . P A 2
C67A C -0.0773(11) 1.1443(8) 0.7396(6) 0.057(3) Uani 0.293(4) 1 d D U P A 2
H67D H -0.116874 1.175265 0.764002 0.085 Uiso 0.293(4) 1 calc R . P A 2
H67E H -0.124728 1.113952 0.731339 0.085 Uiso 0.293(4) 1 calc R . P A 2
H67F H -0.030594 1.109318 0.768819 0.085 Uiso 0.293(4) 1 calc R . P A 2
C85A C 1.0763(8) 0.6428(6) 0.0782(5) 0.067(2) Uani 0.538(5) 1 d D U P D 2
H85C H 1.112693 0.592289 0.093257 0.081 Uiso 0.538(5) 1 calc R . P D 2
H85D H 1.011525 0.637983 0.113246 0.081 Uiso 0.538(5) 1 calc R . P D 2
C84A C 1.1430(5) 0.7041(4) 0.0757(4) 0.0635(16) Uani 0.538(5) 1 d D U P D 2
H84A H 1.195247 0.718197 0.030648 0.076 Uiso 0.538(5) 1 calc R . P D 2
C86A C 1.0520(12) 0.6624(11) 0.0085(6) 0.114(4) Uani 0.538(5) 1 d D U P D 2
H86D H 1.008614 0.621908 0.011137 0.170 Uiso 0.538(5) 1 calc R . P D 2
H86E H 1.015020 0.712036 -0.006145 0.170 Uiso 0.538(5) 1 calc R . P D 2
H86F H 1.116046 0.666406 -0.026106 0.170 Uiso 0.538(5) 1 calc R . P D 2
C87A C 1.2023(6) 0.6760(4) 0.1334(4) 0.0694(17) Uani 0.538(5) 1 d D U P D 2
H87C H 1.234273 0.625733 0.136407 0.083 Uiso 0.538(5) 1 calc R . P D 2
H87D H 1.152928 0.666295 0.178569 0.083 Uiso 0.538(5) 1 calc R . P D 2
C92A C 1.4565(8) 0.7768(9) 0.0130(6) 0.145(5) Uani 0.538(5) 1 d D U P D 2
H92D H 1.444482 0.804543 -0.035274 0.217 Uiso 0.538(5) 1 calc R . P D 2
H92E H 1.496287 0.809659 0.024132 0.217 Uiso 0.538(5) 1 calc R . P D 2
H92F H 1.495142 0.729034 0.016897 0.217 Uiso 0.538(5) 1 calc R . P D 2
C94A C 1.2859(6) 0.7284(5) 0.1275(4) 0.0752(18) Uani 0.538(5) 1 d D U P D 2
H94C H 1.252143 0.772976 0.136622 0.090 Uiso 0.538(5) 1 calc R . P D 2
H94D H 1.324449 0.699522 0.165691 0.090 Uiso 0.538(5) 1 calc R . P D 2
C93A C 1.3600(6) 0.7584(5) 0.0615(4) 0.081(2) Uani 0.538(5) 1 d D U P D 2
H93C H 1.329956 0.733240 0.037245 0.097 Uiso 0.538(5) 1 calc R . P D 2
H93D H 1.331068 0.811510 0.044268 0.097 Uiso 0.538(5) 1 calc R . P D 2
C83A C 1.0851(5) 0.7777(4) 0.0717(4) 0.0541(18) Uani 0.538(5) 1 d D U P D 2
H83C H 1.133078 0.816497 0.068442 0.065 Uiso 0.538(5) 1 calc R . P D 2
H83D H 1.054104 0.799406 0.029069 0.065 Uiso 0.538(5) 1 calc R . P D 2
F1 F 0.8957(12) 0.7107(8) 0.7134(6) 0.220(5) Uani 0.496(6) 1 d D U P E 1
F3 F 0.9865(8) 0.7262(7) 0.6131(6) 0.177(4) Uani 0.496(6) 1 d D U P E 1
F4 F 0.8585(14) 0.8021(9) 0.6177(8) 0.302(6) Uani 0.496(6) 1 d D U P E 1
B1 B 0.8933(10) 0.7305(9) 0.6466(7) 0.273(5) Uani 0.496(6) 1 d D U P E 1
F1A F 0.9887(10) 0.7540(7) 0.6435(6) 0.200(4) Uani 0.504(6) 1 d D U P E 2
F2A F 0.894100 0.831250 0.570609 0.351 Uani 0.504(6) 1 d D U P E 2
B1A B 0.9331(10) 0.8179(8) 0.6268(6) 0.270(5) Uani 0.504(6) 1 d D U P E 2
F3A F 0.9937(11) 0.8745(7) 0.6132(8) 0.268(7) Uani 0.504(6) 1 d D U P E 2
F4A F 0.8556(12) 0.8131(11) 0.6799(5) 0.305(6) Uani 0.504(6) 1 d D U P E 2
C15 C 0.751090 -0.234670 0.805120 0.266(12) Uani 0.637(8) 1 d D U P B 2
H15A H 0.759692 -0.208069 0.753601 0.399 Uiso 0.637(8) 1 calc GR . P B 2
H15B H 0.727060 -0.287556 0.820492 0.399 Uiso 0.637(8) 1 calc GR . P B 2
H15C H 0.817301 -0.236371 0.818901 0.399 Uiso 0.637(8) 1 calc GR . P B 2
C34A C 0.2730(11) 0.4379(7) 0.9211(6) 0.0809(16) Uani 0.505(5) 1 d . . P C 2
H34C H 0.302840 0.488837 0.887286 0.097 Uiso 0.505(5) 1 calc R . P C 2
H34D H 0.331634 0.403636 0.936883 0.097 Uiso 0.505(5) 1 calc R . P C 2
C33A C 0.2341(10) 0.4107(5) 0.8853(4) 0.0809(16) Uani 0.505(5) 1 d D . P C 2
H33A H 0.169405 0.441641 0.876853 0.097 Uiso 0.505(5) 1 calc R . P C 2
C1AA C 0.6696(12) -0.1898(7) 0.8410(8) 0.191(7) Uani 0.637(8) 1 d D U P B 2
H1AA H 0.602301 -0.209171 0.842338 0.229 Uiso 0.637(8) 1 calc R . P B 2
H1AB H 0.678467 -0.211715 0.890746 0.229 Uiso 0.637(8) 1 calc R . P B 2
C22A C 1.0646(8) 0.3776(9) 0.4961(4) 0.079(2) Uani 0.637(8) 1 d D . P B 2
H22C H 1.139349 0.383155 0.488631 0.118 Uiso 0.637(8) 1 calc R . P B 2
H22D H 1.049304 0.326132 0.500306 0.118 Uiso 0.637(8) 1 calc R . P B 2
H22E H 1.038702 0.417244 0.455859 0.118 Uiso 0.637(8) 1 calc R . P B 2
C29A C 0.6509(8) -0.1053(6) 0.8237(7) 0.115(3) Uani 0.637(8) 1 d D U P B 2
H29D H 0.716841 -0.086814 0.825703 0.138 Uiso 0.637(8) 1 calc R . P B 2
H29E H 0.647213 -0.082896 0.772977 0.138 Uiso 0.637(8) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C14 1.362(3) . ?
O6 C2AA 1.442(3) . ?
O2 C4 1.227(3) . ?
O4 C9 1.374(3) . ?
O4 C10 1.426(3) . ?
O7 C31 1.367(3) . ?
O7 C32 1.440(3) . ?
O8 C49 1.231(3) . ?
O14 C82 1.359(4) . ?
O14 C83 1.449(6) . ?
O14 C83A 1.493(6) . ?
O5 C12 1.233(3) . ?
O3 C6 1.370(3) . ?
O3 C7 1.420(4) . ?
O9 C51 1.378(3) . ?
O9 C52 1.420(4) . ?
O10 C54 1.374(4) . ?
O10 C55 1.431(4) . ?
O1 C1 1.232(4) . ?
O11 C57 1.224(4) . ?
O13 C71 1.227(4) . ?
O12 C59 1.375(4) . ?
O12 C60 1.495(5) . ?
O12 C60A 1.442(8) . ?
N4 C11 1.408(3) . ?
N4 C12 1.354(3) . ?
N3 C4 1.359(4) . ?
N3 C5 1.419(3) . ?
N5 C49 1.361(4) . ?
N5 C50 1.410(4) . ?
N7 C70 1.422(4) . ?
N7 C71 1.350(4) . ?
N6 C57 1.359(4) . ?
N6 C56 1.408(4) . ?
N1 C0AA 1.413(4) . ?
N1 C1 1.363(4) . ?
C2 C3 1.384(4) . ?
C2 C0AA 1.390(4) . ?
N8 C73 1.393(4) . ?
N8 C74 1.386(5) . ?
N8 C77 1.513(4) . ?
C14 C30 1.398(4) . ?
C14 C13 1.407(3) . ?
C48 C80 1.383(4) . ?
C48 C49 1.491(4) . ?
C48 C31 1.407(4) . ?
C4 C3 1.503(4) . ?
C65 C64 1.455(8) . ?
C80 C13 1.386(4) . ?
C30 C31 1.382(4) . ?
C11 C81 1.379(4) . ?
C11 C9 1.407(4) . ?
C23 C22 1.479(10) . ?
C23 C95 1.484(9) . ?
C13 C12 1.501(4) . ?
C38 C39 1.480(9) . ?
C38 C37 1.471(9) . ?
C81 C5 1.398(4) . ?
C39 C41 1.483(9) . ?
C9 C8 1.381(4) . ?
C3 C82 1.404(4) . ?
C58 C78 1.399(4) . ?
C58 C57 1.510(4) . ?
C58 C59 1.400(4) . ?
C40 C41 1.456(9) . ?
C40 C95 1.489(16) 1_456 ?
C5 C6 1.385(4) . ?
C78 C70 1.381(4) . ?
C6 C8 1.399(4) . ?
C70 C69 1.391(4) . ?
C0AA C89 1.391(4) . ?
C82 C88 1.394(4) . ?
C79 C50 1.387(4) . ?
C79 C56 1.382(4) . ?
C50 C51 1.399(4) . ?
C56 C54 1.407(4) . ?
C2AA C16 1.520(4) . ?
C76 C72 1.390(5) . ?
C76 C75 1.393(4) . ?
C1 C75 1.485(5) . ?
C54 C53 1.384(4) . ?
C51 C53 1.391(4) . ?
C72 C71 1.504(4) . ?
C72 C73 1.389(4) . ?
C59 C68 1.388(4) . ?
C69 C68 1.388(4) . ?
C75 C74 1.403(4) . ?
C89 C88 1.381(5) . ?
C16 C17 1.535(5) . ?
C16 C24 1.549(4) . ?
C17 C18 1.529(5) . ?
C18 C19 1.529(5) . ?
C24 C25 1.518(5) . ?
C32 C33 1.327(3) . ?
C32 C33A 1.516(9) . ?
C19 C20 1.504(6) . ?
C25 C26 1.519(6) . ?
C45 C44 1.499(7) . ?
C45 C46 1.520(5) . ?
C63 C62 1.528(6) . ?
C63 C64 1.502(7) . ?
C60 C61 1.501(6) . ?
C20 C21 1.508(6) . ?
C43 C44 1.508(5) . ?
C43 C42 1.531(8) . ?
C34 C33 1.420(5) . ?
C34 C35 1.487(11) . ?
C46 C47 1.503(8) . ?
C21 C22 1.491(7) . ?
C21 C22A 1.523(7) . ?
C26 C27 1.537(9) . ?
C83 C84 1.490(6) . ?
C66 C61 1.514(6) . ?
C66 C67 1.498(7) . ?
C85 C84 1.467(7) . ?
C85 C86 1.473(7) . ?
C27 C28 1.527(7) . ?
C62 C61 1.543(6) . ?
C33 C42 1.556(4) . ?
C84 C87 1.486(6) . ?
C42 C33A 1.553(9) . ?
C28 C29 1.463(7) . ?
C28 C29A 1.495(9) . ?
C87 C94 1.483(7) . ?
C36 C35 1.471(9) . ?
C36 C37 1.462(9) . ?
N9 C90 1.144(4) . ?
C90 C91 1.453(4) . ?
C92 C93 1.479(7) . ?
C94 C93 1.495(7) . ?
F2 B1 1.326(9) . ?
C38A C39A 1.456(9) . ?
C38A C37A 1.502(9) . ?
C39A C41A 1.487(9) . ?
C40A C41A 1.457(9) . ?
C36A C35A 1.456(9) . ?
C36A C37A 1.448(7) . ?
C35A C34A 1.528(14) . ?
C65A C64A 1.482(9) . ?
C63A C62A 1.492(9) . ?
C63A C64A 1.481(9) . ?
C60A C61A 1.507(9) . ?
C66A C61A 1.500(8) . ?
C66A C67A 1.486(9) . ?
C62A C61A 1.496(8) . ?
C85A C84A 1.507(8) . ?
C85A C86A 1.468(9) . ?
C84A C87A 1.484(8) . ?
C84A C83A 1.508(8) . ?
C87A C94A 1.511(8) . ?
C92A C93A 1.427(8) . ?
C94A C93A 1.446(8) . ?
F1 B1 1.311(9) . ?
F3 B1 1.299(9) . ?
F4 B1 1.323(9) . ?
F1A B1A 1.315(9) . ?
F2A B1A 1.322(9) . ?
B1A F3A 1.301(9) . ?
B1A F4A 1.326(9) . ?
C15 C1AA 1.573(9) . ?
C34A C33A 1.286(15) . ?
C1AA C29A 1.497(9) . ?

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
C14 O6 C2AA 121.3(2) . . ?
C9 O4 C10 117.9(2) . . ?
C31 O7 C32 118.7(2) . . ?
C82 O14 C83 121.1(4) . . ?
C82 O14 C83A 114.6(3) . . ?
C6 O3 C7 116.7(2) . . ?
C51 O9 C52 116.8(3) . . ?
C54 O10 C55 117.5(2) . . ?
C59 O12 C60 115.1(3) . . ?
C59 O12 C60A 127.6(6) . . ?
C12 N4 C11 128.0(2) . . ?
C4 N3 C5 122.9(2) . . ?
C49 N5 C50 125.7(2) . . ?
C71 N7 C70 126.4(2) . . ?
C57 N6 C56 126.2(2) . . ?
C1 N1 C0AA 128.3(2) . . ?
C3 C2 C0AA 122.2(3) . . ?
C73 N8 C77 120.4(3) . . ?
C74 N8 C73 118.1(3) . . ?
C74 N8 C77 121.5(3) . . ?
O6 C14 C30 122.3(2) . . ?
O6 C14 C13 116.8(2) . . ?
C30 C14 C13 120.8(2) . . ?
C80 C48 C49 115.4(2) . . ?
C80 C48 C31 117.6(2) . . ?
C31 C48 C49 126.9(2) . . ?
O2 C4 N3 122.3(2) . . ?
O2 C4 C3 119.4(2) . . ?
N3 C4 C3 118.2(2) . . ?
C48 C80 C13 124.1(2) . . ?
C31 C30 C14 120.2(2) . . ?
C81 C11 N4 124.7(2) . . ?
C81 C11 C9 119.0(2) . . ?
C9 C11 N4 116.3(2) . . ?
C22 C23 C95 118.0(8) . . ?
O8 C49 N5 123.0(2) . . ?
O8 C49 C48 119.2(2) . . ?
N5 C49 C48 117.8(2) . . ?
C14 C13 C12 127.6(2) . . ?
C80 C13 C14 116.8(2) . . ?
C80 C13 C12 115.7(2) . . ?
C37 C38 C39 127.2(13) . . ?
C11 C81 C5 120.7(2) . . ?
O5 C12 N4 123.5(2) . . ?
O5 C12 C13 119.9(2) . . ?
N4 C12 C13 116.6(2) . . ?
C38 C39 C41 110.1(11) . . ?
O4 C9 C11 115.0(2) . . ?
O4 C9 C8 124.2(2) . . ?
C8 C9 C11 120.8(2) . . ?
C2 C3 C4 114.5(2) . . ?
C2 C3 C82 119.3(2) . . ?
C82 C3 C4 126.2(3) . . ?
O7 C31 C48 116.6(2) . . ?
O7 C31 C30 122.9(2) . . ?
C30 C31 C48 120.4(2) . . ?
C78 C58 C57 113.6(2) . . ?
C78 C58 C59 118.9(2) . . ?
C59 C58 C57 127.5(3) . . ?
C41 C40 C95 150.7(13) . 1_456 ?
C81 C5 N3 120.2(2) . . ?
C6 C5 N3 120.1(2) . . ?
C6 C5 C81 119.6(2) . . ?
C70 C78 C58 121.2(3) . . ?
O3 C6 C5 116.3(2) . . ?
O3 C6 C8 123.3(2) . . ?
C5 C6 C8 120.4(2) . . ?
C9 C8 C6 119.3(2) . . ?
C78 C70 N7 122.3(3) . . ?
C78 C70 C69 119.1(3) . . ?
C69 C70 N7 118.6(2) . . ?
C40 C41 C39 121.5(12) . . ?
C2 C0AA N1 116.6(2) . . ?
C2 C0AA C89 118.2(3) . . ?
C89 C0AA N1 125.2(3) . . ?
O11 C57 N6 121.9(2) . . ?
O11 C57 C58 120.0(2) . . ?
N6 C57 C58 118.1(2) . . ?
O14 C82 C3 117.2(2) . . ?
O14 C82 C88 124.6(3) . . ?
C88 C82 C3 118.2(3) . . ?
C56 C79 C50 121.4(2) . . ?
C79 C50 N5 122.1(2) . . ?
C79 C50 C51 119.1(3) . . ?
C51 C50 N5 118.7(2) . . ?
C79 C56 N6 122.9(2) . . ?
C79 C56 C54 119.0(2) . . ?
C54 C56 N6 118.0(3) . . ?
O6 C2AA C16 114.1(2) . . ?
C72 C76 C75 120.4(3) . . ?
O1 C1 N1 121.6(3) . . ?
O1 C1 C75 121.1(3) . . ?
N1 C1 C75 117.3(3) . . ?
O10 C54 C56 115.3(2) . . ?
O10 C54 C53 124.6(3) . . ?
C53 C54 C56 120.1(3) . . ?
O9 C51 C50 115.4(2) . . ?
O9 C51 C53 124.5(2) . . ?
C53 C51 C50 120.1(2) . . ?
C76 C72 C71 117.2(2) . . ?
C73 C72 C76 120.0(3) . . ?
C73 C72 C71 122.8(3) . . ?
O13 C71 N7 124.2(3) . . ?
O13 C71 C72 120.0(3) . . ?
N7 C71 C72 115.8(2) . . ?
O12 C59 C58 116.9(2) . . ?
O12 C59 C68 123.2(3) . . ?
C68 C59 C58 119.9(3) . . ?
C72 C73 N8 121.1(3) . . ?
C68 C69 C70 120.5(3) . . ?
C76 C75 C1 125.1(3) . . ?
C76 C75 C74 118.4(3) . . ?
C74 C75 C1 116.5(3) . . ?
C88 C89 C0AA 120.2(3) . . ?
C54 C53 C51 120.1(3) . . ?
C2AA C16 C17 113.3(2) . . ?
C2AA C16 C24 105.7(3) . . ?
C17 C16 C24 112.0(2) . . ?
C18 C17 C16 115.9(3) . . ?
C89 C88 C82 121.7(3) . . ?
N8 C74 C75 122.1(3) . . ?
C59 C68 C69 120.2(3) . . ?
C19 C18 C17 113.4(3) . . ?
C25 C24 C16 114.4(3) . . ?
O7 C32 C33A 108.2(4) . . ?
C33 C32 O7 120.0(2) . . ?
C20 C19 C18 115.0(3) . . ?
C24 C25 C26 113.1(4) . . ?
C44 C45 C46 113.8(4) . . ?
C64 C63 C62 116.1(5) . . ?
O12 C60 C61 108.5(4) . . ?
C19 C20 C21 115.3(3) . . ?
C44 C43 C42 113.5(4) . . ?
C33 C34 C35 140.4(8) . . ?
C45 C44 C43 112.4(4) . . ?
C47 C46 C45 112.1(4) . . ?
C20 C21 C22A 116.0(6) . . ?
C22 C21 C20 111.6(7) . . ?
C25 C26 C27 113.5(4) . . ?
O14 C83 C84 107.3(5) . . ?
C67 C66 C61 112.8(4) . . ?
C84 C85 C86 118.7(10) . . ?
C28 C27 C26 117.1(5) . . ?
C63 C62 C61 117.9(4) . . ?
C23 C22 C21 115.3(10) . . ?
C65 C64 C63 108.8(6) . . ?
C32 C33 C34 129.5(4) . . ?
C32 C33 C42 114.2(3) . . ?
C34 C33 C42 111.8(4) . . ?
C85 C84 C83 122.0(9) . . ?
C85 C84 C87 105.9(8) . . ?
C87 C84 C83 108.8(6) . . ?
C60 C61 C66 109.9(4) . . ?
C60 C61 C62 111.0(4) . . ?
C66 C61 C62 112.8(4) . . ?
C43 C42 C33 97.3(4) . . ?
C43 C42 C33A 124.0(6) . . ?
C29 C28 C27 124.6(11) . . ?
C29A C28 C27 112.2(7) . . ?
C94 C87 C84 111.1(7) . . ?
C37 C36 C35 119.7(9) . . ?
C36 C35 C34 123.3(9) . . ?
C36 C37 C38 114.4(10) . . ?
N9 C90 C91 178.9(4) . . ?
C87 C94 C93 102.2(8) . . ?
C92 C93 C94 108.7(11) . . ?
C23 C95 C40 152.0(11) . 1_654 ?
C39A C38A C37A 110.7(10) . . ?
C38A C39A C41A 108.5(11) . . ?
C40A C41A C39A 110.8(12) . . ?
C37A C36A C35A 124.7(8) . . ?
C36A C35A C34A 108.1(10) . . ?
C36A C37A C38A 110.0(7) . . ?
C64A C63A C62A 87.1(7) . . ?
O12 C60A C61A 100.7(6) . . ?
C67A C66A C61A 113.7(7) . . ?
C63A C62A C61A 110.8(8) . . ?
C63A C64A C65A 111.4(11) . . ?
C66A C61A C60A 106.6(7) . . ?
C62A C61A C60A 115.0(8) . . ?
C62A C61A C66A 116.1(8) . . ?
C86A C85A C84A 110.7(10) . . ?
C85A C84A C83A 113.4(7) . . ?
C87A C84A C85A 113.4(6) . . ?
C87A C84A C83A 111.1(6) . . ?
C84A C87A C94A 116.9(6) . . ?
C93A C94A C87A 117.9(7) . . ?
C92A C93A C94A 160.3(9) . . ?
O14 C83A C84A 109.1(5) . . ?
F1 B1 F2 109.7(9) . . ?
F1 B1 F4 111.3(9) . . ?
F3 B1 F2 109.5(9) . . ?
F3 B1 F1 108.4(9) . . ?
F3 B1 F4 108.9(9) . . ?
F4 B1 F2 109.1(9) . . ?
F1A B1A F2A 111.4(9) . . ?
F1A B1A F4A 110.6(9) . . ?
F2A B1A F4A 108.1(9) . . ?
F3A B1A F1A 107.3(9) . . ?
F3A B1A F2A 109.4(9) . . ?
F3A B1A F4A 110.1(9) . . ?
C33A C34A C35A 123.1(12) . . ?
C32 C33A C42 104.3(6) . . ?
C34A C33A C32 125.7(10) . . ?
C34A C33A C42 112.9(8) . . ?
C29A C1AA C15 132.4(11) . . ?
C28 C29A C1AA 133.2(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C14 C30 C31 -178.7(2) . . . . ?
O6 C14 C13 C80 178.6(2) . . . . ?
O6 C14 C13 C12 -1.6(4) . . . . ?
O6 C2AA C16 C17 -54.1(3) . . . . ?
O6 C2AA C16 C24 -177.1(2) . . . . ?
O2 C4 C3 C2 29.2(4) . . . . ?
O2 C4 C3 C82 -151.4(3) . . . . ?
O4 C9 C8 C6 177.4(3) . . . . ?
O7 C32 C33 C34 -6.6(7) . . . . ?
O7 C32 C33 C42 147.1(3) . . . . ?
O7 C32 C33A C42 174.2(6) . . . . ?
O7 C32 C33A C34A -53.2(12) . . . . ?
O14 C82 C88 C89 -176.6(3) . . . . ?
O14 C83 C84 C85 53.5(11) . . . . ?
O14 C83 C84 C87 177.2(7) . . . . ?
O3 C6 C8 C9 179.7(3) . . . . ?
O9 C51 C53 C54 -179.0(3) . . . . ?
O10 C54 C53 C51 -177.5(3) . . . . ?
O1 C1 C75 C76 -178.1(3) . . . . ?
O1 C1 C75 C74 1.0(5) . . . . ?
O12 C59 C68 C69 -178.1(3) . . . . ?
O12 C60 C61 C66 167.5(4) . . . . ?
O12 C60 C61 C62 -66.9(5) . . . . ?
O12 C60A C61A C66A 171.7(8) . . . . ?
O12 C60A C61A C62A 41.4(11) . . . . ?
N4 C11 C81 C5 -178.0(3) . . . . ?
N4 C11 C9 O4 1.1(4) . . . . ?
N4 C11 C9 C8 -178.4(2) . . . . ?
N3 C4 C3 C2 -147.3(3) . . . . ?
N3 C4 C3 C82 32.1(4) . . . . ?
N3 C5 C6 O3 0.9(4) . . . . ?
N3 C5 C6 C8 -179.0(3) . . . . ?
N5 C50 C51 O9 -1.4(4) . . . . ?
N5 C50 C51 C53 178.8(3) . . . . ?
N7 C70 C69 C68 179.8(3) . . . . ?
N6 C56 C54 O10 -1.2(5) . . . . ?
N6 C56 C54 C53 178.1(3) . . . . ?
N1 C0AA C89 C88 175.5(3) . . . . ?
N1 C1 C75 C76 1.6(5) . . . . ?
N1 C1 C75 C74 -179.3(3) . . . . ?
C2 C3 C82 O14 178.2(3) . . . . ?
C2 C3 C82 C88 -2.2(4) . . . . ?
C2 C0AA C89 C88 -3.3(5) . . . . ?
C14 O6 C2AA C16 -76.0(3) . . . . ?
C14 C30 C31 O7 -178.3(2) . . . . ?
C14 C30 C31 C48 0.1(4) . . . . ?
C14 C13 C12 O5 177.8(3) . . . . ?
C14 C13 C12 N4 -2.3(4) . . . . ?
C48 C80 C13 C14 0.4(4) . . . . ?
C48 C80 C13 C12 -179.4(3) . . . . ?
C4 N3 C5 C81 -42.4(4) . . . . ?
C4 N3 C5 C6 140.4(3) . . . . ?
C4 C3 C82 O14 -1.2(4) . . . . ?
C4 C3 C82 C88 178.4(3) . . . . ?
C80 C48 C49 O8 -24.2(4) . . . . ?
C80 C48 C49 N5 152.6(3) . . . . ?
C80 C48 C31 O7 178.6(2) . . . . ?
C80 C48 C31 C30 0.1(4) . . . . ?
C80 C13 C12 O5 -2.4(4) . . . . ?
C80 C13 C12 N4 177.5(2) . . . . ?
C30 C14 C13 C80 -0.2(4) . . . . ?
C30 C14 C13 C12 179.6(3) . . . . ?
C11 N4 C12 O5 1.0(5) . . . . ?
C11 N4 C12 C13 -178.9(2) . . . . ?
C11 C81 C5 N3 179.0(2) . . . . ?
C11 C81 C5 C6 -3.8(4) . . . . ?
C11 C9 C8 C6 -3.1(4) . . . . ?
C49 N5 C50 C79 21.7(5) . . . . ?
C49 N5 C50 C51 -161.2(3) . . . . ?
C49 C48 C80 C13 -179.0(3) . . . . ?
C49 C48 C31 O7 -2.9(4) . . . . ?
C49 C48 C31 C30 178.6(3) . . . . ?
C13 C14 C30 C31 0.0(4) . . . . ?
C38 C39 C41 C40 -161.6(17) . . . . ?
C81 C11 C9 O4 -177.4(2) . . . . ?
C81 C11 C9 C8 3.1(4) . . . . ?
C81 C5 C6 O3 -176.3(2) . . . . ?
C81 C5 C6 C8 3.8(4) . . . . ?
C12 N4 C11 C81 -7.2(4) . . . . ?
C12 N4 C11 C9 174.4(3) . . . . ?
C39 C38 C37 C36 171.1(15) . . . . ?
C9 C11 C81 C5 0.4(4) . . . . ?
C3 C2 C0AA N1 -174.0(3) . . . . ?
C3 C2 C0AA C89 4.9(4) . . . . ?
C3 C82 C88 C89 3.8(5) . . . . ?
C31 O7 C32 C33 134.4(3) . . . . ?
C31 O7 C32 C33A 162.8(6) . . . . ?
C31 C48 C80 C13 -0.4(4) . . . . ?
C31 C48 C49 O8 157.3(3) . . . . ?
C31 C48 C49 N5 -25.8(4) . . . . ?
C58 C78 C70 N7 -179.0(3) . . . . ?
C58 C78 C70 C69 3.0(5) . . . . ?
C58 C59 C68 C69 2.1(5) . . . . ?
C5 N3 C4 O2 -5.7(4) . . . . ?
C5 N3 C4 C3 170.7(2) . . . . ?
C5 C6 C8 C9 -0.4(4) . . . . ?
C78 C58 C57 O11 -6.6(4) . . . . ?
C78 C58 C57 N6 172.9(3) . . . . ?
C78 C58 C59 O12 179.0(3) . . . . ?
C78 C58 C59 C68 -1.3(5) . . . . ?
C78 C70 C69 C68 -2.1(5) . . . . ?
C70 N7 C71 O13 -1.5(6) . . . . ?
C70 N7 C71 C72 178.9(3) . . . . ?
C70 C69 C68 C59 -0.4(5) . . . . ?
C0AA N1 C1 O1 4.2(5) . . . . ?
C0AA N1 C1 C75 -175.5(3) . . . . ?
C0AA C2 C3 C4 177.3(2) . . . . ?
C0AA C2 C3 C82 -2.1(4) . . . . ?
C0AA C89 C88 C82 -1.1(5) . . . . ?
C57 N6 C56 C79 15.9(5) . . . . ?
C57 N6 C56 C54 -166.2(3) . . . . ?
C57 C58 C78 C70 179.4(3) . . . . ?
C57 C58 C59 O12 -1.9(5) . . . . ?
C57 C58 C59 C68 177.9(3) . . . . ?
C82 O14 C83 C84 173.8(6) . . . . ?
C82 O14 C83A C84A 179.0(5) . . . . ?
C79 C50 C51 O9 175.8(3) . . . . ?
C79 C50 C51 C53 -3.9(5) . . . . ?
C79 C56 C54 O10 176.7(3) . . . . ?
C79 C56 C54 C53 -4.0(5) . . . . ?
C50 N5 C49 O8 7.3(5) . . . . ?
C50 N5 C49 C48 -169.4(3) . . . . ?
C50 C79 C56 N6 178.6(3) . . . . ?
C50 C79 C56 C54 0.7(5) . . . . ?
C50 C51 C53 C54 0.7(5) . . . . ?
C56 N6 C57 O11 3.5(5) . . . . ?
C56 N6 C57 C58 -176.0(3) . . . . ?
C56 C79 C50 N5 -179.7(3) . . . . ?
C56 C79 C50 C51 3.2(5) . . . . ?
C56 C54 C53 C51 3.3(5) . . . . ?
C2AA O6 C14 C30 -5.4(4) . . . . ?
C2AA O6 C14 C13 175.8(2) . . . . ?
C2AA C16 C17 C18 83.6(3) . . . . ?
C2AA C16 C24 C25 -155.6(3) . . . . ?
C76 C72 C71 O13 -27.5(5) . . . . ?
C76 C72 C71 N7 152.1(3) . . . . ?
C76 C72 C73 N8 -0.4(5) . . . . ?
C76 C75 C74 N8 -0.9(5) . . . . ?
C1 N1 C0AA C2 -173.5(3) . . . . ?
C1 N1 C0AA C89 7.7(5) . . . . ?
C1 C75 C74 N8 180.0(3) . . . . ?
C72 C76 C75 C1 178.2(3) . . . . ?
C72 C76 C75 C74 -0.9(5) . . . . ?
C71 N7 C70 C78 21.2(5) . . . . ?
C71 N7 C70 C69 -160.7(3) . . . . ?
C71 C72 C73 N8 -179.6(3) . . . . ?
C59 O12 C60 C61 159.2(4) . . . . ?
C59 O12 C60A C61A 88.9(8) . . . . ?
C59 C58 C78 C70 -1.3(4) . . . . ?
C59 C58 C57 O11 174.2(3) . . . . ?
C59 C58 C57 N6 -6.3(5) . . . . ?
C73 N8 C74 C75 1.9(5) . . . . ?
C73 C72 C71 O13 151.8(4) . . . . ?
C73 C72 C71 N7 -28.6(5) . . . . ?
C10 O4 C9 C11 177.9(3) . . . . ?
C10 O4 C9 C8 -2.6(4) . . . . ?
C75 C76 C72 C71 -179.3(3) . . . . ?
C75 C76 C72 C73 1.5(5) . . . . ?
C16 C17 C18 C19 176.7(3) . . . . ?
C16 C24 C25 C26 179.0(4) . . . . ?
C17 C16 C24 C25 80.6(4) . . . . ?
C17 C18 C19 C20 66.2(4) . . . . ?
C74 N8 C73 C72 -1.3(5) . . . . ?
C18 C19 C20 C21 178.1(4) . . . . ?
C24 C16 C17 C18 -157.0(3) . . . . ?
C24 C25 C26 C27 66.4(5) . . . . ?
C32 O7 C31 C48 -175.4(3) . . . . ?
C32 O7 C31 C30 3.1(4) . . . . ?
C32 C33 C42 C43 91.3(4) . . . . ?
C77 N8 C73 C72 179.7(3) . . . . ?
C77 N8 C74 C75 -179.1(3) . . . . ?
C55 O10 C54 C56 -177.8(3) . . . . ?
C55 O10 C54 C53 3.0(5) . . . . ?
C19 C20 C21 C22 -174.6(14) . . . . ?
C19 C20 C21 C22A 171.9(7) . . . . ?
C52 O9 C51 C50 -165.0(3) . . . . ?
C52 O9 C51 C53 14.7(5) . . . . ?
C25 C26 C27 C28 169.2(4) . . . . ?
C7 O3 C6 C5 173.0(3) . . . . ?
C7 O3 C6 C8 -7.1(5) . . . . ?
C63 C62 C61 C60 -69.4(6) . . . . ?
C63 C62 C61 C66 54.5(6) . . . . ?
C60 O12 C59 C58 -161.4(4) . . . . ?
C60 O12 C59 C68 18.9(6) . . . . ?
C20 C21 C22 C23 -170.4(16) . . . . ?
C43 C42 C33A C32 49.9(10) . . . . ?
C43 C42 C33A C34A -89.6(11) . . . . ?
C34 C33 C42 C43 -110.2(5) . . . . ?
C44 C45 C46 C47 175.3(4) . . . . ?
C44 C43 C42 C33 168.9(3) . . . . ?
C44 C43 C42 C33A 171.2(6) . . . . ?
C46 C45 C44 C43 176.7(4) . . . . ?
C26 C27 C28 C29 167.2(11) . . . . ?
C26 C27 C28 C29A -174.7(6) . . . . ?
C83 O14 C82 C3 -168.7(6) . . . . ?
C83 O14 C82 C88 11.7(7) . . . . ?
C83 C84 C87 C94 84.8(11) . . . . ?
C85 C84 C87 C94 -142.4(9) . . . . ?
C27 C28 C29A C1AA -179.3(13) . . . . ?
C62 C63 C64 C65 55.1(8) . . . . ?
C22 C23 C95 C40 119(3) . . . 1_654 ?
C64 C63 C62 C61 174.4(5) . . . . ?
C33 C34 C35 C36 145.5(11) . . . . ?
C84 C87 C94 C93 171.9(9) . . . . ?
C67 C66 C61 C60 -174.7(5) . . . . ?
C67 C66 C61 C62 60.8(6) . . . . ?
C42 C43 C44 C45 169.5(4) . . . . ?
C86 C85 C84 C83 66.1(13) . . . . ?
C86 C85 C84 C87 -58.9(12) . . . . ?
C87 C94 C93 C92 -172.9(15) . . . . ?
C35 C34 C33 C32 139.9(9) . . . . ?
C35 C34 C33 C42 -14.4(12) . . . . ?
C35 C36 C37 C38 164.8(13) . . . . ?
C37 C38 C39 C41 97(2) . . . . ?
C37 C36 C35 C34 175.1(10) . . . . ?
C95 C23 C22 C21 169.6(16) . . . . ?
C95 C40 C41 C39 161(2) 1_456 . . . ?
C38A C39A C41A C40A 73(2) . . . . ?
C39A C38A C37A C36A -161.2(14) . . . . ?
C36A C35A C34A C33A 160.6(11) . . . . ?
C35A C36A C37A C38A -145.1(13) . . . . ?
C35A C34A C33A C32 167.1(9) . . . . ?
C35A C34A C33A C42 -63.6(15) . . . . ?
C37A C38A C39A C41A 150.6(14) . . . . ?
C37A C36A C35A C34A -120.6(11) . . . . ?
C63A C62A C61A C60A -175.7(10) . . . . ?
C63A C62A C61A C66A 58.8(13) . . . . ?
C60A O12 C59 C58 172.6(6) . . . . ?
C60A O12 C59 C68 -7.2(7) . . . . ?
C62A C63A C64A C65A 100.7(13) . . . . ?
C64A C63A C62A C61A 144.7(9) . . . . ?
C67A C66A C61A C60A -77.4(13) . . . . ?
C67A C66A C61A C62A 52.2(13) . . . . ?
C85A C84A C87A C94A 168.7(8) . . . . ?
C85A C84A C83A O14 61.7(8) . . . . ?
C84A C87A C94A C93A -50.3(11) . . . . ?
C86A C85A C84A C87A -158.2(9) . . . . ?
C86A C85A C84A C83A 74.0(11) . . . . ?
C87A C84A C83A O14 -67.4(8) . . . . ?
C87A C94A C93A C92A -127(3) . . . . ?
C83A O14 C82 C3 164.7(4) . . . . ?
C83A O14 C82 C88 -14.9(6) . . . . ?
C83A C84A C87A C94A -62.3(9) . . . . ?
C15 C1AA C29A C28 176.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.867
