# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1975683'
loop_
_audit_author_name
_audit_author_address
'Kongqi Chen'
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_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         
'4.02(C63.5 H55.5 N2 O2), 8(B F4), 1.5(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C256.50 H230 B8 Cl3 F32 N8 O10'
_chemical_formula_weight         4385.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.7648(7)
_cell_length_b                   18.0515(5)
_cell_length_c                   22.0097(7)
_cell_angle_alpha                77.093(2)
_cell_angle_beta                 66.749(3)
_cell_angle_gamma                62.317(3)
_cell_volume                     5735.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21198
_cell_measurement_temperature    119.99(13)
_cell_measurement_theta_max      73.1280
_cell_measurement_theta_min      2.7540
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60619
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.928
_diffrn_reflns_theta_min         2.768
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  82.00   0.50    0.96    --    0.00  37.00   0.00   84
  2  ω    -14.00  50.00   0.50    0.96    --    0.00  72.00-180.00  128
  3  ω    -48.00   5.00   0.50    0.96    --    0.00 -57.00 -30.00  106
  4  ω    -89.00 -56.00   0.50    0.96    --    0.00 -72.00 120.00   66
  5  ω    -14.00  27.00   0.50    0.96    --    0.00  37.00   0.00   82
  6  ω     64.00  89.00   0.50    0.96    --    0.00  72.00-180.00   50
  7  ω    -53.00  13.00   0.50    0.96    --    0.00 -72.00 120.00  132
  8  ω    -88.00 -63.00   0.50    0.96    --    0.00 -57.00 -30.00   50
  9  ω    -74.00 -39.00   0.50    3.83    --  -98.80  72.00-180.00   70
 10  ω   -112.00 -11.00   0.50    3.83    --  -98.80  19.00 -90.00  202
 11  ω   -113.00 -83.00   0.50    3.83    --  -98.80  72.00-180.00   60
 12  ω   -113.00 -32.00   0.50    3.83    --  -98.80  72.00  60.00  162
 13  ω   -108.00 -42.00   0.50    3.83    --  -98.80  72.00-120.00  132
 14  ω    -92.00 -21.00   0.50    3.83    --  -98.80  72.00  90.00  142
 15  ω   -118.00 -85.00   0.50    3.83    --  -98.80 -72.00  60.00   66
 16  ω   -176.00-150.00   0.50    3.83    --  -98.80 -72.00  60.00   52
 17  ω   -112.00 -16.00   0.50    3.83    --  -98.80  72.00 120.00  192
 18  ω   -112.00 -28.00   0.50    3.83    --  -98.80  72.00 -60.00  168
 19  ω   -105.00 -10.00   0.50    3.83    --  -98.80  19.00   0.00  190
 20  ω    -85.00 -36.00   0.50    3.83    --  -98.80  57.00  30.00   98
 21  ω   -111.00 -84.00   0.50    3.83    --  -98.80  72.00   0.00   54
 22  ω   -112.00 -23.00   0.50    3.83    --  -98.80  72.00 -90.00  178
 23  ω   -110.00 -23.00   0.50    3.83    --  -98.80  72.00  30.00  174
 24  ω   -102.00 -60.00   0.50    3.83    --  -98.80  72.00 -30.00   84
 25  ω    -86.00 -35.00   0.50    3.83    --  -98.80  72.00 150.00  102
 26  ω    -93.00 -67.00   0.50    3.83    --  -98.80  72.00-150.00   52
 27  ω   -185.00 -11.00   0.50    3.83    --  -98.80   0.00 -60.00  348
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0913628000
_diffrn_orient_matrix_UB_12      0.0368465000
_diffrn_orient_matrix_UB_13      -0.0110866000
_diffrn_orient_matrix_UB_21      -0.0480702000
_diffrn_orient_matrix_UB_22      -0.0058382000
_diffrn_orient_matrix_UB_23      0.0752660000
_diffrn_orient_matrix_UB_31      -0.0127279000
_diffrn_orient_matrix_UB_32      0.0889874000
_diffrn_orient_matrix_UB_33      0.0054648000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16249
_reflns_number_total             21681
_reflns_odcompleteness_completeness 98.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         21681
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.1298
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3200P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3850
_refine_ls_wR_factor_ref         0.4156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl2-C1A = Cl3-C1A
 1.771 with sigma of 0.01
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl1-C1B = Cl4-C1B
 1.771 with sigma of 0.01
 Cl1-Cl4
 2.916 with sigma of 0.03
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F4 \\sim F4-F1 \\sim F2-F4 \\sim F1-F3
 with sigma of 0.04
 B2-F5 \\sim B2-F6 \\sim B2-F7 \\sim B2-F8
 with sigma of 0.02
 F5-F6 \\sim F6-F7 \\sim F7-F8 \\sim F8-F5 \\sim F6-F8 \\sim F5-F7
 with sigma of 0.04
 B3-F9 \\sim B3-F10 \\sim B3-F11 \\sim B3-F12
 with sigma of 0.02
 F9-F10 \\sim F10-F11 \\sim F11-F12 \\sim F12-F9 \\sim F10-F12 \\sim F9-F11
 with sigma of 0.04
 B4-F13 \\sim B4-F14 \\sim B4-F15 \\sim B4-F16
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F16 \\sim F16-F13 \\sim F14-F16 \\sim F13-F15
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
B2 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
B3 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
B4 \\sim F13 \\sim F14 \\sim F15 \\sim F16: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Cl2 \\sim Cl3 \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl1 \\sim Cl4 \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C50) = Uanis(C124)
Uanis(Cl2) = Uanis(C1A)
Uanis(C70) = Uanis(C95)
4. Rigid body (RIGU) restrains
 B1, F1, F2, F3, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B3, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B4, F13, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl3, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl4, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H50(0.5) H50A(0.5) H89(0.5) H89A(0.5) C95(0.5) H95(0.5) C115(0.5)
 H115(0.5) C116(0.5) H116(0.5) C117(0.5) C118(0.5) H118(0.5) C119(0.5)
 H119(0.5) C120(0.5) H120(0.5) C121(0.5) N4(0.5) C122(0.5) H122(0.5) C123(0.5)
 C124(0.5) C125(0.5) C126(0.5) H126(0.5) C127(0.5) H127(0.5) C128(0.5)
 C129(0.5) H129(0.5) C130(0.5) H130(0.5) C131(0.5) H131(0.5) C132(0.5)
 C133(0.5) N5(0.5) C134(0.5) H134(0.5) C135(0.5) C136(0.5) C137(0.5) H13A(0.5)
 H13B(0.5) C138(0.5) H13C(0.5) H13D(0.5) C139(0.5) H13E(0.5) H13F(0.5)
 C140(0.5) H14A(0.5) H14B(0.5) C141(0.5) H14C(0.5) H14D(0.5) H14E(0.5)
 C142(0.5) H14F(0.5) H14G(0.5) H14H(0.5) Cl2(0.5) Cl3(0.5) C1A(0.5) H1AA(0.5)
 H1AB(0.5) Cl1(0.25) Cl4(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25)
6.a Free rotating group:
 O0AA(H0AA,H0AB)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C91(H91A,H91B), C104(H10D,H10E), C105(H10I,H10J), C108(H10K,
 H10L), C114(H11G,H11H), C137(H13A,H13B), C138(H13C,H13D), C139(H13E,H13F),
 C140(H14A,H14B), C1A(H1AA,H1AB), C1B(H1BA,H1BB)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C20(H20), C23(H23),
 C31(H31), C34(H34), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C50(H50A), C51(H51), C52(H52), C53(H53),
 C54(H54), C56(H56), C57(H57), C59(H59), C61(H61), C63(H63), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89),
 C89(H89A), C90(H90), C92(H92), C93(H93), C95(H95), C96(H96), C97(H97),
 C98(H98), C99(H99), C100(H100), C102(H102), C106(H106), C107(H107), C109(H109),
  C112(H112), C115(H115), C116(H116), C118(H118), C119(H119), C120(H120),
 C122(H122), C126(H126), C127(H127), C129(H129), C130(H130), C131(H131),
 C134(H134)
6.d Fitted hexagon refined as free rotating group:
 C115(C116,C117,C118,C119,C120), C121(N4,C122,C123,C124,C125), C126(C127,C128,
 C129,C130,C131), C132(C133,N5,C134,C135,C136)
6.e Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C94(H94A,H94B,H94C), C101(H10A,H10B,H10C), C103(H10F,
 H10G,H10H), C110(H11A,H11B,H11C), C111(H11I,H11J,H11K), C113(H11D,H11E,H11F),
 C141(H14C,H14D,H14E), C142(H14F,H14G,H14H)
;
_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
O1 O 0.7154(2) 0.0860(2) 0.50110(16) 0.0505(8) Uani 1 1 d . . . . .
O2 O 0.3338(2) -0.2010(2) 0.62561(19) 0.0508(8) Uani 1 1 d . . . . .
O3 O 1.0651(3) 0.6728(2) 0.64266(18) 0.0548(9) Uani 1 1 d . . . . .
N1 N 0.2033(2) -0.1869(2) 0.97406(17) 0.0339(7) Uani 1 1 d . . . . .
O4 O 0.8028(3) 0.4053(3) 0.49630(16) 0.0574(9) Uani 1 1 d . . . . .
N2 N 0.8073(3) 0.0959(2) 0.7867(2) 0.0453(9) Uani 1 1 d . . . . .
N3 N 0.4473(3) 0.3603(2) 0.7830(2) 0.0458(9) Uani 1 1 d . . . . .
C1 C 0.3186(3) -0.1256(2) 0.87323(19) 0.0332(8) Uani 1 1 d . . . . .
C2 C 0.5122(3) 0.0263(2) 0.6461(2) 0.0335(8) Uani 1 1 d . . . . .
C3 C 0.4385(3) 0.0071(3) 0.6973(2) 0.0361(8) Uani 1 1 d . . . . .
C4 C 0.3449(3) -0.0038(3) 0.8160(2) 0.0349(8) Uani 1 1 d . . . . .
C5 C 0.3717(3) -0.0889(2) 0.82274(19) 0.0332(8) Uani 1 1 d . . . . .
H5 H 0.426165 -0.123096 0.793367 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8890(3) 0.2906(2) 0.7380(2) 0.0333(8) Uani 1 1 d . . . . .
H6 H 0.937447 0.290182 0.700252 0.040 Uiso 1 1 calc R . . . .
C7 C 0.3171(3) -0.0261(3) 0.6953(2) 0.0382(9) Uani 1 1 d . . . . .
H7 H 0.274006 0.022020 0.718013 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1809(3) -0.1058(3) 0.9680(2) 0.0357(8) Uani 1 1 d . . . . .
H8 H 0.127116 -0.070630 0.997252 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4088(3) -0.0455(2) 0.6776(2) 0.0337(8) Uani 1 1 d . . . . .
C10 C 0.7914(3) 0.2245(3) 0.8118(2) 0.0377(9) Uani 1 1 d . . . . .
C11 C 0.8669(3) 0.4620(3) 0.8176(2) 0.0365(9) Uani 1 1 d . . . . .
C12 C 0.4723(3) -0.1171(3) 0.6421(2) 0.0377(9) Uani 1 1 d . . . . .
H12 H 0.533416 -0.129950 0.629054 0.045 Uiso 1 1 calc R . . . .
C13 C 0.3996(3) 0.0343(2) 0.7603(2) 0.0342(8) Uani 1 1 d . . . . .
C14 C 0.5182(3) 0.0428(3) 0.5791(2) 0.0362(8) Uani 1 1 d . . . . .
H14 H 0.474897 0.041465 0.566269 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8644(3) 0.2231(2) 0.7530(2) 0.0338(8) Uani 1 1 d . . . . .
C16 C 0.8881(3) 0.4639(2) 0.6977(2) 0.0367(9) Uani 1 1 d . . . . .
C17 C 0.3049(3) -0.3338(3) 0.9450(2) 0.0375(9) Uani 1 1 d . . . . .
C18 C 0.9849(3) 0.1492(2) 0.6492(2) 0.0378(9) Uani 1 1 d . . . . .
C19 C 0.9093(3) 0.1535(2) 0.7123(2) 0.0367(9) Uani 1 1 d . . . . .
C20 C 0.2097(3) 0.0155(3) 0.9118(2) 0.0399(9) Uani 1 1 d . . . . .
H20 H 0.155961 0.050390 0.941315 0.048 Uiso 1 1 calc R . . . .
C21 C 0.3397(3) -0.2125(3) 0.8805(2) 0.0338(8) Uani 1 1 d . . . . .
C22 C 0.2364(3) -0.0711(3) 0.9181(2) 0.0344(8) Uani 1 1 d . . . . .
C23 C 0.4017(3) 0.1756(3) 0.7369(2) 0.0360(8) Uani 1 1 d . . . . .
H23 H 0.386371 0.181871 0.699629 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8424(3) 0.3570(2) 0.7784(2) 0.0352(8) Uani 1 1 d . . . . .
C25 C 0.8664(3) 0.4296(3) 0.7616(2) 0.0373(9) Uani 1 1 d . . . . .
C26 C 0.4161(3) 0.2388(3) 0.7508(2) 0.0361(8) Uani 1 1 d . . . . .
C27 C 0.2832(3) -0.2429(3) 0.9310(2) 0.0348(8) Uani 1 1 d . . . . .
C28 C 0.4097(3) 0.1038(3) 0.7776(2) 0.0352(8) Uani 1 1 d . . . . .
C29 C 0.1353(3) -0.2141(3) 1.0266(2) 0.0420(9) Uani 1 1 d . . . . .
H29A H 0.112510 -0.185480 1.066768 0.050 Uiso 1 1 calc R . . . .
H29B H 0.163546 -0.273896 1.036406 0.050 Uiso 1 1 calc R . . . .
C30 C 0.8640(3) 0.4508(3) 0.6455(2) 0.0384(9) Uani 1 1 d . . . . .
C31 C 0.7705(3) 0.3567(3) 0.8371(2) 0.0378(9) Uani 1 1 d . . . . .
H31 H 0.739879 0.401328 0.864779 0.045 Uiso 1 1 calc R . . . .
C32 C 0.3919(3) 0.3270(3) 0.6468(2) 0.0393(9) Uani 1 1 d . . . . .
C33 C 0.3539(3) -0.1483(3) 0.6446(2) 0.0392(9) Uani 1 1 d . . . . .
C34 C 0.5804(3) 0.0271(3) 0.6628(2) 0.0377(9) Uani 1 1 d . . . . .
H34 H 0.579076 0.014638 0.706417 0.045 Uiso 1 1 calc R . . . .
C35 C 0.4096(3) 0.3136(3) 0.7103(2) 0.0381(9) Uani 1 1 d . . . . .
C36 C 0.4208(3) -0.2700(2) 0.8308(2) 0.0352(8) Uani 1 1 d . . . . .
C37 C 0.9288(3) 0.0129(3) 0.6919(2) 0.0394(9) Uani 1 1 d . . . . .
C38 C 0.4372(3) 0.2292(3) 0.8084(2) 0.0398(9) Uani 1 1 d . . . . .
C39 C 0.6527(3) 0.0642(3) 0.5505(2) 0.0392(9) Uani 1 1 d . . . . .
C40 C 0.4460(3) -0.1693(3) 0.6262(2) 0.0424(10) Uani 1 1 d . . . . .
H40 H 0.489000 -0.217535 0.603545 0.051 Uiso 1 1 calc R . . . .
C41 C 0.8817(3) 0.0900(2) 0.7305(2) 0.0367(8) Uani 1 1 d . . . . .
C42 C 0.9387(3) 0.5161(3) 0.6798(2) 0.0391(9) Uani 1 1 d . . . . .
C43 C 0.2629(3) 0.0488(3) 0.8620(2) 0.0359(8) Uani 1 1 d . . . . .
H43 H 0.245359 0.106398 0.858075 0.043 Uiso 1 1 calc R . . . .
C44 C 0.7827(3) 0.4444(3) 0.6603(2) 0.0393(9) Uani 1 1 d . . . . .
H44 H 0.743556 0.449465 0.703811 0.047 Uiso 1 1 calc R . . . .
C45 C 0.7456(3) 0.2918(3) 0.8538(2) 0.0378(9) Uani 1 1 d . . . . .
H45 H 0.698510 0.292048 0.892717 0.045 Uiso 1 1 calc R . . . .
C46 C 0.8982(3) 0.4048(3) 0.8679(2) 0.0400(9) Uani 1 1 d . . . . .
H46 H 0.919375 0.347723 0.864047 0.048 Uiso 1 1 calc R . . . .
C47 C 0.4278(3) 0.0962(3) 0.8360(2) 0.0388(9) Uani 1 1 d . . . . .
H47 H 0.429647 0.049520 0.864783 0.047 Uiso 1 1 calc R . . . .
C48 C 0.5873(3) 0.0609(3) 0.5324(2) 0.0406(9) Uani 1 1 d . . . . .
H48 H 0.590481 0.071005 0.488300 0.049 Uiso 1 1 calc R . . . .
C49 C 0.2894(3) -0.0771(3) 0.6796(2) 0.0399(9) Uani 1 1 d . . . . .
H49 H 0.228277 -0.064076 0.692430 0.048 Uiso 1 1 calc R . . . .
C50 C 0.8351(3) 0.5463(3) 0.8249(2) 0.0347(8) Uani 1 1 d . . . . .
H50 H 0.814940 0.582651 0.791695 0.042 Uiso 0.5 1 calc R . P A 1
H50A H 0.808537 0.586559 0.796010 0.042 Uiso 0.5 1 calc R . P B 2
C51 C 0.3599(3) -0.3801(3) 0.9833(2) 0.0422(9) Uani 1 1 d . . . . .
H51 H 0.385528 -0.355319 0.997345 0.051 Uiso 1 1 calc R . . . .
C52 C 1.0128(3) 0.4900(3) 0.6994(2) 0.0427(10) Uani 1 1 d . . . . .
H52 H 1.033053 0.437585 0.720815 0.051 Uiso 1 1 calc R . . . .
C53 C 0.6496(3) 0.0461(3) 0.6159(2) 0.0391(9) Uani 1 1 d . . . . .
H53 H 0.693671 0.046594 0.628276 0.047 Uiso 1 1 calc R . . . .
C54 C 0.8456(3) 0.7519(3) 0.7841(2) 0.0437(10) Uani 1 1 d . . . . .
H54 H 0.902692 0.733423 0.786617 0.052 Uiso 1 1 calc R . . . .
C55 C 1.0272(3) 0.6177(3) 0.6552(2) 0.0471(11) Uani 1 1 d . . . . .
C56 C 0.7653(3) 0.1590(3) 0.8259(2) 0.0410(9) Uani 1 1 d . . . . .
H56 H 0.716868 0.159878 0.863887 0.049 Uiso 1 1 calc R . . . .
C57 C 0.9199(3) 0.4453(3) 0.5793(2) 0.0448(10) Uani 1 1 d . . . . .
H57 H 0.973261 0.451313 0.567285 0.054 Uiso 1 1 calc R . . . .
C58 C 0.4150(3) 0.4544(3) 0.6876(3) 0.0459(10) Uani 1 1 d . . . . .
C59 C 0.9771(3) -0.0626(3) 0.7186(2) 0.0418(9) Uani 1 1 d . . . . .
H59 H 0.981179 -0.065684 0.759997 0.050 Uiso 1 1 calc R . . . .
C60 C 0.8178(3) 0.4220(3) 0.5472(2) 0.0466(10) Uani 1 1 d . . . . .
C61 C 0.4428(3) 0.1568(3) 0.8510(2) 0.0416(9) Uani 1 1 d . . . . .
H61 H 0.456477 0.150445 0.889044 0.050 Uiso 1 1 calc R . . . .
C62 C 0.4238(3) 0.3742(3) 0.7271(3) 0.0437(10) Uani 1 1 d . . . . .
C63 C 0.7586(3) 0.4308(3) 0.6124(2) 0.0447(10) Uani 1 1 d . . . . .
H63 H 0.703913 0.427570 0.623639 0.054 Uiso 1 1 calc R . . . .
C64 C 0.9234(3) 0.0180(3) 0.6295(2) 0.0442(10) Uani 1 1 d . . . . .
H64 H 0.889883 0.069211 0.612136 0.053 Uiso 1 1 calc R . . . .
C65 C 0.9103(3) 0.5932(3) 0.6462(2) 0.0446(10) Uani 1 1 d . . . . .
H65 H 0.861914 0.610608 0.631554 0.053 Uiso 1 1 calc R . . . .
C66 C 1.0150(3) -0.1296(3) 0.6207(2) 0.0455(10) Uani 1 1 d . . . . .
H66 H 1.043452 -0.177749 0.597240 0.055 Uiso 1 1 calc R . . . .
C67 C 0.4097(3) -0.2974(3) 0.7814(2) 0.0411(9) Uani 1 1 d . . . . .
H67 H 0.351937 -0.283620 0.782257 0.049 Uiso 1 1 calc R . . . .
C68 C 1.0578(3) 0.5404(3) 0.6879(2) 0.0459(10) Uani 1 1 d . . . . .
H68 H 1.106887 0.522644 0.701782 0.055 Uiso 1 1 calc R . . . .
C69 C 1.0745(3) 0.0924(3) 0.6446(2) 0.0464(10) Uani 1 1 d . . . . .
H69 H 1.086915 0.059872 0.681652 0.056 Uiso 1 1 calc R . . . .
C70 C 0.2701(3) -0.3719(3) 0.9215(2) 0.0364(7) Uani 1 1 d . . . . .
H70 H 0.235030 -0.341591 0.894638 0.044 Uiso 1 1 calc R . . . .
C71 C 0.8967(3) 0.4311(3) 0.5314(2) 0.0461(10) Uani 1 1 d . . . . .
H71 H 0.934925 0.427585 0.487596 0.055 Uiso 1 1 calc R . . . .
C72 C 0.3761(3) -0.4640(3) 1.0005(2) 0.0485(11) Uani 1 1 d . . . . .
H72 H 0.411402 -0.494962 1.027067 0.058 Uiso 1 1 calc R . . . .
C73 C 0.5076(3) -0.2932(3) 0.8297(2) 0.0446(10) Uani 1 1 d . . . . .
H73 H 0.515829 -0.276671 0.862819 0.053 Uiso 1 1 calc R . . . .
C74 C 1.0200(3) -0.1347(3) 0.6827(2) 0.0454(10) Uani 1 1 d . . . . .
H74 H 1.052016 -0.186184 0.700579 0.054 Uiso 1 1 calc R . . . .
C75 C 0.7828(3) 0.7253(3) 0.8323(2) 0.0468(11) Uani 1 1 d . . . . .
C76 C 0.3110(4) 0.3871(3) 0.6398(3) 0.0500(11) Uani 1 1 d . . . . .
H76 H 0.264372 0.416795 0.675972 0.060 Uiso 1 1 calc R . . . .
C77 C 0.5459(3) 0.4648(3) 0.8456(3) 0.0447(10) Uani 1 1 d . . . . .
H77A H 0.594510 0.465914 0.805913 0.067 Uiso 1 1 calc GR . . . .
H77B H 0.564094 0.455185 0.883359 0.067 Uiso 1 1 calc GR . . . .
H77C H 0.494101 0.517439 0.848719 0.067 Uiso 1 1 calc GR . . . .
C78 C 0.4605(3) 0.2805(3) 0.5930(3) 0.0479(11) Uani 1 1 d . . . . .
H78 H 0.514182 0.238884 0.597976 0.058 Uiso 1 1 calc R . . . .
C79 C 0.4547(3) 0.2911(3) 0.8210(3) 0.0487(11) Uani 1 1 d . . . . .
H79 H 0.472229 0.283368 0.857386 0.058 Uiso 1 1 calc R . . . .
C80 C 0.8227(4) 0.8062(3) 0.7320(3) 0.0507(11) Uani 1 1 d . . . . .
H80 H 0.864695 0.824297 0.700256 0.061 Uiso 1 1 calc R . . . .
C81 C 0.9538(4) 0.6447(3) 0.6344(2) 0.0506(12) Uani 1 1 d . . . . .
H81 H 0.933914 0.696957 0.612666 0.061 Uiso 1 1 calc R . . . .
C82 C 0.9677(3) -0.0527(3) 0.5932(2) 0.0457(10) Uani 1 1 d . . . . .
H82 H 0.965930 -0.049069 0.550899 0.055 Uiso 1 1 calc R . . . .
C83 C 0.3450(3) 0.5291(3) 0.7139(3) 0.0471(11) Uani 1 1 d . . . . .
H83 H 0.302875 0.529103 0.755752 0.057 Uiso 1 1 calc R . . . .
C84 C 0.3402(4) -0.5009(3) 0.9784(3) 0.0524(12) Uani 1 1 d . . . . .
H84 H 0.350815 -0.556765 0.990256 0.063 Uiso 1 1 calc R . . . .
C85 C 0.9676(4) 0.2001(3) 0.5945(2) 0.0490(11) Uani 1 1 d . . . . .
H85 H 0.909191 0.239581 0.597969 0.059 Uiso 1 1 calc R . . . .
C86 C 0.5708(4) -0.3666(3) 0.7305(3) 0.0516(12) Uani 1 1 d . . . . .
H86 H 0.620759 -0.398548 0.696865 0.062 Uiso 1 1 calc R . . . .
C87 C 0.4774(3) 0.4547(3) 0.6246(3) 0.0514(12) Uani 1 1 d . . . . .
H87 H 0.524849 0.404741 0.607108 0.062 Uiso 1 1 calc R . . . .
C88 C 0.5828(3) -0.3412(3) 0.7791(3) 0.0531(12) Uani 1 1 d . . . . .
H88 H 0.640736 -0.355824 0.778270 0.064 Uiso 1 1 calc R . . . .
C89 C 0.8979(4) 0.4311(3) 0.9209(2) 0.0506(12) Uani 1 1 d . . . . .
H89 H 0.924309 0.393689 0.950926 0.061 Uiso 0.5 1 calc R . P C 1
H89A H 0.910555 0.393029 0.955594 0.061 Uiso 0.5 1 calc R . P D 2
C90 C 0.4839(4) -0.3448(3) 0.7314(2) 0.0498(11) Uani 1 1 d . . . . .
H90 H 0.476125 -0.362078 0.698388 0.060 Uiso 1 1 calc R . . . .
C91 C 0.0572(3) -0.1939(3) 1.0029(3) 0.0509(11) Uani 1 1 d . . . . .
H91A H 0.036511 -0.136246 0.985566 0.061 Uiso 1 1 calc R . . . .
H91B H 0.078619 -0.229674 0.967243 0.061 Uiso 1 1 calc R . . . .
C92 C 0.3382(4) 0.6031(3) 0.6777(3) 0.0549(12) Uani 1 1 d . . . . .
H92 H 0.292065 0.653359 0.695670 0.066 Uiso 1 1 calc R . . . .
C93 C 1.1441(4) 0.0852(3) 0.5843(3) 0.0560(13) Uani 1 1 d . . . . .
H93 H 1.203071 0.047241 0.580761 0.067 Uiso 1 1 calc R . . . .
C94 C 0.2390(4) -0.1774(3) 0.6396(3) 0.0547(13) Uani 1 1 d . . . . .
H94A H 0.232881 -0.213924 0.617879 0.082 Uiso 1 1 calc GR . . . .
H94B H 0.211547 -0.120663 0.623586 0.082 Uiso 1 1 calc GR . . . .
H94C H 0.209714 -0.182045 0.686477 0.082 Uiso 1 1 calc GR . . . .
C95 C 0.2883(6) -0.4558(5) 0.9386(4) 0.0364(7) Uani 0.5 1 d . . P . .
H95 H 0.265330 -0.481895 0.923045 0.044 Uiso 0.5 1 calc R . P . .
C96 C 0.3995(4) 0.6039(3) 0.6144(3) 0.0548(12) Uani 1 1 d . . . . .
H96 H 0.394120 0.654171 0.589877 0.066 Uiso 1 1 calc R . . . .
C97 C 0.4686(4) 0.5291(3) 0.5883(3) 0.0553(12) Uani 1 1 d . . . . .
H97 H 0.509470 0.529106 0.545885 0.066 Uiso 1 1 calc R . . . .
C98 C 1.0374(4) 0.1919(4) 0.5348(3) 0.0590(13) Uani 1 1 d . . . . .
H98 H 1.025176 0.224911 0.497863 0.071 Uiso 1 1 calc R . . . .
C99 C 0.6984(4) 0.7536(4) 0.8271(4) 0.0662(17) Uani 1 1 d . . . . .
H99 H 0.656100 0.736059 0.859142 0.079 Uiso 1 1 calc R . . . .
C100 C 0.4486(4) 0.2964(4) 0.5318(3) 0.0594(14) Uani 1 1 d . . . . .
H100 H 0.494378 0.265810 0.495741 0.071 Uiso 1 1 calc R . . . .
C101 C 1.1439(4) 0.6439(3) 0.6606(3) 0.0631(15) Uani 1 1 d . . . . .
H10A H 1.187507 0.591209 0.641216 0.095 Uiso 1 1 calc GR . . . .
H10B H 1.127645 0.636862 0.707894 0.095 Uiso 1 1 calc GR . . . .
H10C H 1.169330 0.684134 0.644631 0.095 Uiso 1 1 calc GR . . . .
C102 C 1.1255(4) 0.1349(4) 0.5294(3) 0.0619(14) Uani 1 1 d . . . . .
H102 H 1.171848 0.130062 0.489021 0.074 Uiso 1 1 calc R . . . .
C103 C -0.0206(3) -0.2061(3) 1.0576(3) 0.0522(12) Uani 1 1 d . . . . .
H10F H -0.068973 -0.190472 1.041271 0.078 Uiso 1 1 calc GR . . . .
H10G H -0.041115 -0.171699 1.093459 0.078 Uiso 1 1 calc GR . . . .
H10H H -0.001345 -0.263820 1.073056 0.078 Uiso 1 1 calc GR . . . .
C104 C 0.7718(4) 0.0302(3) 0.8026(3) 0.0624(15) Uani 1 1 d . . . . .
H10D H 0.808278 -0.017650 0.824555 0.075 Uiso 1 1 calc R . . . .
H10E H 0.780424 0.011899 0.761195 0.075 Uiso 1 1 calc R . . . .
C105 C 0.4717(4) 0.4236(3) 0.7951(3) 0.0573(13) Uani 1 1 d . . . . .
H10I H 0.416762 0.473301 0.811467 0.069 Uiso 1 1 calc R . . . .
H10J H 0.508608 0.439466 0.753263 0.069 Uiso 1 1 calc R . . . .
C106 C 0.3690(5) 0.3575(4) 0.5247(3) 0.0654(15) Uani 1 1 d . . . . .
H106 H 0.361365 0.368511 0.483615 0.078 Uiso 1 1 calc R . . . .
C107 C 0.2997(4) 0.4028(3) 0.5786(3) 0.0609(14) Uani 1 1 d . . . . .
H107 H 0.245768 0.443730 0.573556 0.073 Uiso 1 1 calc R . . . .
C108 C 0.5219(4) 0.3940(3) 0.8436(3) 0.0516(11) Uani 1 1 d . . . . .
H10K H 0.576261 0.343121 0.829263 0.062 Uiso 1 1 calc R . . . .
H10L H 0.484258 0.382713 0.887141 0.062 Uiso 1 1 calc R . . . .
C109 C 0.7397(4) 0.8336(3) 0.7267(4) 0.0663(16) Uani 1 1 d . . . . .
H109 H 0.725480 0.869305 0.691337 0.080 Uiso 1 1 calc R . . . .
C110 C 0.6523(5) -0.0148(4) 0.8387(4) 0.0736(19) Uani 1 1 d . . . . .
H11A H 0.644296 -0.007673 0.796818 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.597764 -0.012422 0.873816 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.701057 -0.068063 0.841553 0.110 Uiso 1 1 calc GR . . . .
C111 C 0.7832(4) 0.0888(5) 0.5190(3) 0.0646(16) Uani 1 1 d . . . . .
H11I H 0.821322 0.108526 0.481419 0.097 Uiso 1 1 calc GR . . . .
H11J H 0.818824 0.033634 0.533243 0.097 Uiso 1 1 calc GR . . . .
H11K H 0.754766 0.126009 0.554392 0.097 Uiso 1 1 calc GR . . . .
C112 C 0.6759(4) 0.8071(3) 0.7755(5) 0.084(2) Uani 1 1 d . . . . .
H112 H 0.618894 0.825551 0.772809 0.101 Uiso 1 1 calc R . . . .
C113 C 0.7267(5) 0.3886(5) 0.5134(3) 0.0749(19) Uani 1 1 d . . . . .
H11D H 0.727356 0.370345 0.475312 0.112 Uiso 1 1 calc GR . . . .
H11E H 0.672717 0.438583 0.528319 0.112 Uiso 1 1 calc GR . . . .
H11F H 0.728129 0.345467 0.548084 0.112 Uiso 1 1 calc GR . . . .
C114 C 0.6742(4) 0.0554(4) 0.8452(4) 0.0644(15) Uani 1 1 d . . . . .
H11G H 0.636056 0.108961 0.829479 0.077 Uiso 1 1 calc R . . . .
H11H H 0.665698 0.059254 0.890907 0.077 Uiso 1 1 calc R . . . .
C115 C 0.6365(4) 0.9207(4) 0.9909(3) 0.053(2) Uani 0.5 1 d . . P E 1
H115 H 0.575327 0.955995 1.006575 0.064 Uiso 0.5 1 calc R . P E 1
C116 C 0.6639(4) 0.8392(4) 0.9761(3) 0.049(2) Uani 0.5 1 d G . P E 1
H116 H 0.621132 0.819937 0.981810 0.059 Uiso 0.5 1 calc R . P E 1
C117 C 0.7554(4) 0.7864(3) 0.9527(3) 0.040(2) Uani 0.5 1 d G . P E 1
C118 C 0.8194(4) 0.8151(4) 0.9441(4) 0.048(2) Uani 0.5 1 d G . P E 1
H118 H 0.880542 0.779808 0.928488 0.058 Uiso 0.5 1 calc R . P E 1
C119 C 0.7919(5) 0.8966(5) 0.9590(4) 0.050(3) Uani 0.5 1 d G . P E 1
H119 H 0.834739 0.915865 0.953254 0.060 Uiso 0.5 1 calc R . P E 1
C120 C 0.7005(6) 0.9494(3) 0.9824(4) 0.060(3) Uani 0.5 1 d G . P E 1
H120 H 0.682132 1.003960 0.992297 0.072 Uiso 0.5 1 calc R . P E 1
C121 C 0.7829(5) 0.6978(3) 0.9422(3) 0.0403(19) Uani 0.5 1 d . . P E 1
N4 N 0.8046(4) 0.6415(3) 0.9937(2) 0.0398(15) Uani 0.5 1 d G . P E 1
C122 C 0.8389(5) 0.5560(3) 0.9870(3) 0.0422(19) Uani 0.5 1 d G . P E 1
H122 H 0.853382 0.518303 1.021472 0.051 Uiso 0.5 1 calc R . P E 1
C123 C 0.8515(7) 0.5268(4) 0.9289(5) 0.042(3) Uani 0.5 1 d G . P E 1
C124 C 0.8298(8) 0.5831(5) 0.8774(4) 0.0347(8) Uani 0.5 1 d G . P E 1
C125 C 0.7955(7) 0.6686(5) 0.8841(3) 0.039(3) Uani 0.5 1 d G . P E 1
C126 C 0.7179(6) 0.8979(5) 0.9828(4) 0.079(4) Uani 0.5 1 d . . P E 2
H126 H 0.659859 0.935398 1.005304 0.095 Uiso 0.5 1 calc R . P E 2
C127 C 0.7346(5) 0.8165(5) 0.9757(4) 0.056(3) Uani 0.5 1 d G . P E 2
H127 H 0.687805 0.799496 0.993543 0.067 Uiso 0.5 1 calc R . P E 2
C128 C 0.8214(5) 0.7604(4) 0.9421(3) 0.047(2) Uani 0.5 1 d G . P E 2
C129 C 0.8913(5) 0.7857(5) 0.9154(4) 0.059(3) Uani 0.5 1 d G . P E 2
H129 H 0.949369 0.748212 0.892925 0.071 Uiso 0.5 1 calc R . P E 2
C130 C 0.8746(7) 0.8672(5) 0.9225(5) 0.074(4) Uani 0.5 1 d G . P E 2
H130 H 0.921425 0.884113 0.904685 0.089 Uiso 0.5 1 calc R . P E 2
C131 C 0.7879(8) 0.9232(4) 0.9562(5) 0.076(6) Uani 0.5 1 d G . P E 2
H131 H 0.776671 0.977707 0.960874 0.092 Uiso 0.5 1 calc R . P E 2
C132 C 0.8229(6) 0.6530(4) 0.8848(3) 0.038(3) Uani 0.5 1 d . . P E 2
C133 C 0.8369(5) 0.6755(3) 0.9345(3) 0.0368(18) Uani 0.5 1 d G . P E 2
N5 N 0.8726(4) 0.6146(3) 0.9791(2) 0.0393(16) Uani 0.5 1 d G . P E 2
C134 C 0.8943(5) 0.5312(3) 0.9738(3) 0.0389(19) Uani 0.5 1 d G . P E 2
H134 H 0.918207 0.490409 1.003599 0.047 Uiso 0.5 1 calc R . P E 2
C135 C 0.8804(6) 0.5086(3) 0.9241(4) 0.034(3) Uani 0.5 1 d G . P E 2
C136 C 0.8447(7) 0.5695(4) 0.8795(4) 0.037(2) Uani 0.5 1 d G . P E 2
C137 C 0.8877(7) 0.6312(7) 1.0342(5) 0.0410(19) Uani 0.5 1 d . . P E 2
H13A H 0.902744 0.678966 1.021837 0.049 Uiso 0.5 1 calc R . P E 2
H13B H 0.938998 0.583200 1.042515 0.049 Uiso 0.5 1 calc R . P E 2
C138 C 0.7801(7) 0.6661(6) 1.0613(5) 0.045(2) Uani 0.5 1 d . . P E 1
H13C H 0.750290 0.633431 1.093742 0.054 Uiso 0.5 1 calc R . P E 1
H13D H 0.738217 0.724774 1.065797 0.054 Uiso 0.5 1 calc R . P E 1
C139 C 0.8052(7) 0.6490(7) 1.0985(5) 0.046(2) Uani 0.5 1 d . . P E 2
H13E H 0.755043 0.699099 1.090952 0.056 Uiso 0.5 1 calc R . P E 2
H13F H 0.787836 0.602786 1.109279 0.056 Uiso 0.5 1 calc R . P E 2
C140 C 0.8634(8) 0.6520(7) 1.0746(6) 0.050(2) Uani 0.5 1 d . . P E 1
H14A H 0.890997 0.687385 1.043959 0.060 Uiso 0.5 1 calc R . P E 1
H14B H 0.906894 0.594101 1.067303 0.060 Uiso 0.5 1 calc R . P E 1
C141 C 0.8228(18) 0.661(2) 1.1562(14) 0.046(5) Uani 0.5 1 d . . P E 2
H14C H 0.875606 0.613371 1.161597 0.070 Uiso 0.5 1 calc GR . P E 2
H14D H 0.771827 0.665435 1.195637 0.070 Uiso 0.5 1 calc GR . P E 2
H14E H 0.832242 0.710719 1.148292 0.070 Uiso 0.5 1 calc GR . P E 2
C142 C 0.8384(18) 0.672(2) 1.1473(15) 0.046(5) Uani 0.5 1 d . . P E 1
H14F H 0.880926 0.689771 1.149311 0.068 Uiso 0.5 1 calc GR . P E 1
H14G H 0.840282 0.623374 1.175940 0.068 Uiso 0.5 1 calc GR . P E 1
H14H H 0.778780 0.716653 1.161386 0.068 Uiso 0.5 1 calc GR . P E 1
B1 B 1.0073(4) 1.0120(4) 0.8641(3) 0.0555(13) Uani 1 1 d D U . . .
F1 F 1.0193(2) 1.0128(2) 0.92118(15) 0.0642(8) Uani 1 1 d D U . . .
F2 F 1.0182(6) 1.0772(5) 0.8230(3) 0.159(3) Uani 1 1 d D U . . .
F3 F 1.0672(5) 0.9411(4) 0.8331(4) 0.160(3) Uani 1 1 d D U . . .
F4 F 0.9214(3) 1.0245(5) 0.8767(3) 0.131(2) Uani 1 1 d D U . . .
B2 B 0.6778(4) 0.2348(5) 0.6720(3) 0.0698(17) Uani 1 1 d D U . . .
F5 F 0.6492(5) 0.2964(8) 0.7061(6) 0.281(7) Uani 1 1 d D U . . .
F6 F 0.6273(3) 0.2523(3) 0.6344(3) 0.1046(15) Uani 1 1 d D U . . .
F7 F 0.7631(2) 0.2173(3) 0.6346(2) 0.0844(11) Uani 1 1 d D U . . .
F8 F 0.6760(8) 0.1661(8) 0.7074(5) 0.256(6) Uani 1 1 d D U . . .
B3 B 0.4647(5) 0.7847(5) 1.0078(3) 0.0723(18) Uani 1 1 d D U . . .
F9 F 0.4685(7) 0.8028(7) 1.0596(3) 0.193(4) Uani 1 1 d D U . . .
F10 F 0.3823(5) 0.7866(6) 1.0232(3) 0.154(3) Uani 1 1 d D U . . .
F11 F 0.4794(4) 0.8327(4) 0.9535(2) 0.1205(19) Uani 1 1 d D U . . .
F12 F 0.5256(9) 0.7089(6) 0.9865(5) 0.280(7) Uani 1 1 d D U . . .
B4 B 0.9079(9) 0.4059(6) 1.1330(4) 0.128(3) Uani 1 1 d D U . . .
F13 F 0.9554(6) 0.4317(5) 1.1488(6) 0.194(4) Uani 1 1 d D U . . .
F14 F 0.8255(5) 0.4697(6) 1.1465(3) 0.147(3) Uani 1 1 d D U . . .
F15 F 0.9342(4) 0.3840(5) 1.0700(2) 0.137(2) Uani 1 1 d D U . . .
F16 F 0.9089(10) 0.3379(5) 1.1732(3) 0.264(6) Uani 1 1 d D U . . .
Cl2 Cl 0.8683(4) 0.7695(3) 1.2638(2) 0.1121(14) Uani 0.5 1 d D U P . .
Cl3 Cl 0.7217(3) 0.8091(3) 1.3835(3) 0.1038(13) Uani 0.5 1 d D U P . .
C1A C 0.8383(8) 0.7468(11) 1.3503(5) 0.1121(14) Uani 0.5 1 d D U P . .
H1AA H 0.851147 0.687898 1.360200 0.135 Uiso 0.5 1 calc R . P . .
H1AB H 0.871600 0.760485 1.368549 0.135 Uiso 0.5 1 calc R . P . .
O0AA O 0.1684(5) -0.2296(4) 0.8073(3) 0.123(2) Uani 1 1 d . . . . .
H0AA H 0.213684 -0.248310 0.819951 0.184 Uiso 1 1 d G . . . .
H0AB H 0.136681 -0.180233 0.821080 0.184 Uiso 1 1 d G . . . .
Cl1 Cl 0.7250(7) -0.2258(8) 0.6110(5) 0.121(3) Uani 0.25 1 d D U P . .
Cl4 Cl 0.8087(8) -0.3451(12) 0.5119(7) 0.165(6) Uani 0.25 1 d D U P . .
C1B C 0.7087(12) -0.2945(16) 0.5774(13) 0.139(16) Uani 0.25 1 d D U P . .
H1BA H 0.658404 -0.263613 0.560962 0.167 Uiso 0.25 1 calc R . P . .
H1BB H 0.695028 -0.335649 0.611175 0.167 Uiso 0.25 1 calc R . P . .


_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 C39 1.356(5) . ?
O1 C111 1.430(6) . ?
O2 C33 1.348(5) . ?
O2 C94 1.447(6) . ?
O3 C55 1.369(5) . ?
O3 C101 1.433(8) . ?
N1 C8 1.315(5) . ?
N1 C27 1.403(5) . ?
N1 C29 1.495(5) . ?
O4 C60 1.370(6) . ?
O4 C113 1.409(7) . ?
N2 C41 1.388(6) . ?
N2 C56 1.318(6) . ?
N2 C104 1.505(6) . ?
N3 C62 1.387(6) . ?
N3 C79 1.320(7) . ?
N3 C105 1.501(6) . ?
C1 C5 1.411(5) . ?
C1 C21 1.419(6) . ?
C1 C22 1.427(6) . ?
C2 C3 1.478(5) . ?
C2 C14 1.408(6) . ?
C2 C34 1.404(6) . ?
C3 C9 1.482(5) . ?
C3 C13 1.369(6) . ?
C4 C5 1.371(6) . ?
C4 C13 1.491(5) . ?
C4 C43 1.424(6) . ?
C6 C15 1.410(6) . ?
C6 C24 1.372(6) . ?
C7 C9 1.400(6) . ?
C7 C49 1.380(6) . ?
C8 C22 1.408(6) . ?
C9 C12 1.397(6) . ?
C10 C15 1.420(6) . ?
C10 C45 1.407(6) . ?
C10 C56 1.393(6) . ?
C11 C25 1.482(6) . ?
C11 C46 1.429(6) . ?
C11 C50 1.378(6) . ?
C12 C40 1.384(6) . ?
C13 C28 1.493(5) . ?
C14 C48 1.378(6) . ?
C15 C19 1.423(6) . ?
C16 C25 1.383(6) . ?
C16 C30 1.471(6) . ?
C16 C42 1.479(6) . ?
C17 C27 1.488(6) . ?
C17 C51 1.395(6) . ?
C17 C70 1.389(6) . ?
C18 C19 1.488(6) . ?
C18 C69 1.413(6) . ?
C18 C85 1.387(6) . ?
C19 C41 1.370(6) . ?
C20 C22 1.398(6) . ?
C20 C43 1.368(6) . ?
C21 C27 1.381(5) . ?
C21 C36 1.490(6) . ?
C23 C26 1.398(6) . ?
C23 C28 1.383(6) . ?
C24 C25 1.488(6) . ?
C24 C31 1.415(6) . ?
C26 C35 1.424(6) . ?
C26 C38 1.413(6) . ?
C28 C47 1.409(6) . ?
C29 C91 1.531(7) . ?
C30 C44 1.403(6) . ?
C30 C57 1.398(6) . ?
C31 C45 1.367(6) . ?
C32 C35 1.496(6) . ?
C32 C76 1.385(7) . ?
C32 C78 1.396(6) . ?
C33 C40 1.399(6) . ?
C33 C49 1.392(6) . ?
C34 C53 1.387(6) . ?
C35 C62 1.381(6) . ?
C36 C67 1.403(6) . ?
C36 C73 1.389(6) . ?
C37 C41 1.498(6) . ?
C37 C59 1.376(6) . ?
C37 C64 1.394(7) . ?
C38 C61 1.414(6) . ?
C38 C79 1.397(6) . ?
C39 C48 1.396(6) . ?
C39 C53 1.389(6) . ?
C42 C52 1.388(7) . ?
C42 C65 1.387(6) . ?
C44 C63 1.386(6) . ?
C46 C89 1.352(6) . ?
C47 C61 1.370(6) . ?
C50 C124 1.410(6) . ?
C50 C136 1.452(5) . ?
C51 C72 1.394(7) . ?
C52 C68 1.393(6) . ?
C54 C75 1.392(6) . ?
C54 C80 1.391(7) . ?
C55 C68 1.384(7) . ?
C55 C81 1.388(8) . ?
C57 C71 1.381(7) . ?
C58 C62 1.486(7) . ?
C58 C83 1.387(6) . ?
C58 C87 1.393(7) . ?
C59 C74 1.401(6) . ?
C60 C63 1.396(7) . ?
C60 C71 1.384(7) . ?
C64 C82 1.384(7) . ?
C65 C81 1.389(7) . ?
C66 C74 1.380(7) . ?
C66 C82 1.393(7) . ?
C67 C90 1.381(7) . ?
C69 C93 1.394(7) . ?
C70 C95 1.389(9) . ?
C72 C84 1.369(8) . ?
C73 C88 1.399(7) . ?
C75 C99 1.386(8) . ?
C75 C125 1.365(8) . ?
C75 C132 1.630(7) . ?
C76 C107 1.388(8) . ?
C77 C108 1.537(6) . ?
C78 C100 1.393(8) . ?
C80 C109 1.366(8) . ?
C83 C92 1.373(7) . ?
C84 C95 1.378(10) . ?
C85 C98 1.385(7) . ?
C86 C88 1.374(8) . ?
C86 C90 1.396(8) . ?
C87 C97 1.375(8) . ?
C89 C123 1.546(8) . ?
C89 C135 1.296(7) . ?
C91 C103 1.503(7) . ?
C92 C96 1.391(8) . ?
C93 C102 1.390(8) . ?
C96 C97 1.381(7) . ?
C98 C102 1.390(9) . ?
C99 C112 1.376(11) . ?
C100 C106 1.374(9) . ?
C104 C114 1.506(8) . ?
C105 C108 1.507(8) . ?
C106 C107 1.392(9) . ?
C109 C112 1.406(10) . ?
C110 C114 1.535(8) . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C117 C121 1.482(7) . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?
C121 N4 1.3900 . ?
C121 C125 1.3900 . ?
N4 C122 1.3900 . ?
N4 C138 1.485(11) . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C126 C127 1.3900 . ?
C126 C131 1.3900 . ?
C127 C128 1.3900 . ?
C128 C129 1.3900 . ?
C128 C133 1.462(7) . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
C132 C133 1.3900 . ?
C132 C136 1.3900 . ?
C133 N5 1.3900 . ?
N5 C134 1.3900 . ?
N5 C137 1.460(9) . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C137 C139 1.543(13) . ?
C138 C140 1.516(14) . ?
C139 C141 1.50(3) . ?
C140 C142 1.57(3) . ?
B1 F1 1.358(6) . ?
B1 F2 1.356(8) . ?
B1 F3 1.336(7) . ?
B1 F4 1.355(7) . ?
B2 F5 1.266(8) . ?
B2 F6 1.341(7) . ?
B2 F7 1.327(7) . ?
B2 F8 1.316(9) . ?
B3 F9 1.287(8) . ?
B3 F10 1.352(8) . ?
B3 F11 1.323(7) . ?
B3 F12 1.332(9) . ?
B4 F13 1.311(10) . ?
B4 F14 1.342(11) . ?
B4 F15 1.363(10) . ?
B4 F16 1.340(9) . ?
Cl2 C1A 1.768(9) . ?
Cl3 C1A 1.759(9) . ?
Cl1 C1B 1.756(10) . ?
Cl4 C1B 1.768(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 O1 C111 116.3(4) . . ?
C33 O2 C94 116.5(4) . . ?
C55 O3 C101 116.3(4) . . ?
C8 N1 C27 121.8(3) . . ?
C8 N1 C29 115.6(3) . . ?
C27 N1 C29 122.5(3) . . ?
C60 O4 C113 116.6(4) . . ?
C41 N2 C104 119.5(4) . . ?
C56 N2 C41 121.6(4) . . ?
C56 N2 C104 118.9(4) . . ?
C62 N3 C105 117.1(4) . . ?
C79 N3 C62 121.3(4) . . ?
C79 N3 C105 121.4(4) . . ?
C5 C1 C21 124.3(4) . . ?
C5 C1 C22 117.5(4) . . ?
C21 C1 C22 118.2(4) . . ?
C14 C2 C3 122.0(4) . . ?
C34 C2 C3 120.6(4) . . ?
C34 C2 C14 117.3(4) . . ?
C2 C3 C9 116.5(4) . . ?
C13 C3 C2 123.0(4) . . ?
C13 C3 C9 120.5(4) . . ?
C5 C4 C13 120.8(4) . . ?
C5 C4 C43 119.6(4) . . ?
C43 C4 C13 119.6(4) . . ?
C4 C5 C1 121.5(4) . . ?
C24 C6 C15 121.0(4) . . ?
C49 C7 C9 121.2(4) . . ?
N1 C8 C22 121.6(4) . . ?
C7 C9 C3 121.1(4) . . ?
C12 C9 C3 120.5(4) . . ?
C12 C9 C7 118.4(4) . . ?
C45 C10 C15 120.3(4) . . ?
C56 C10 C15 118.5(4) . . ?
C56 C10 C45 121.2(4) . . ?
C46 C11 C25 119.6(4) . . ?
C50 C11 C25 122.6(4) . . ?
C50 C11 C46 117.7(4) . . ?
C40 C12 C9 121.3(4) . . ?
C3 C13 C4 122.2(4) . . ?
C3 C13 C28 122.0(4) . . ?
C4 C13 C28 115.8(3) . . ?
C48 C14 C2 121.0(4) . . ?
C6 C15 C10 118.3(4) . . ?
C6 C15 C19 123.2(4) . . ?
C10 C15 C19 118.5(4) . . ?
C25 C16 C30 123.2(4) . . ?
C25 C16 C42 119.3(4) . . ?
C30 C16 C42 117.5(4) . . ?
C51 C17 C27 118.6(4) . . ?
C70 C17 C27 121.1(4) . . ?
C70 C17 C51 120.3(4) . . ?
C69 C18 C19 120.1(4) . . ?
C85 C18 C19 120.1(4) . . ?
C85 C18 C69 119.8(4) . . ?
C15 C19 C18 121.1(4) . . ?
C41 C19 C15 119.7(4) . . ?
C41 C19 C18 119.2(4) . . ?
C43 C20 C22 119.8(4) . . ?
C1 C21 C36 119.4(3) . . ?
C27 C21 C1 120.4(4) . . ?
C27 C21 C36 120.1(4) . . ?
C8 C22 C1 118.7(4) . . ?
C20 C22 C1 121.0(4) . . ?
C20 C22 C8 120.3(4) . . ?
C28 C23 C26 121.2(4) . . ?
C6 C24 C25 121.1(4) . . ?
C6 C24 C31 119.8(4) . . ?
C31 C24 C25 119.1(4) . . ?
C11 C25 C24 115.7(4) . . ?
C16 C25 C11 122.1(4) . . ?
C16 C25 C24 122.2(4) . . ?
C23 C26 C35 123.6(4) . . ?
C23 C26 C38 118.7(4) . . ?
C38 C26 C35 117.7(4) . . ?
N1 C27 C17 117.4(3) . . ?
C21 C27 N1 119.3(4) . . ?
C21 C27 C17 123.2(4) . . ?
C23 C28 C13 120.9(4) . . ?
C23 C28 C47 119.5(4) . . ?
C47 C28 C13 119.6(4) . . ?
N1 C29 C91 109.8(4) . . ?
C44 C30 C16 121.2(4) . . ?
C57 C30 C16 121.7(4) . . ?
C57 C30 C44 117.1(4) . . ?
C45 C31 C24 120.9(4) . . ?
C76 C32 C35 121.3(4) . . ?
C76 C32 C78 119.9(4) . . ?
C78 C32 C35 118.7(4) . . ?
O2 C33 C40 115.4(4) . . ?
O2 C33 C49 123.9(4) . . ?
C49 C33 C40 120.7(4) . . ?
C53 C34 C2 121.8(4) . . ?
C26 C35 C32 121.1(3) . . ?
C62 C35 C26 120.8(4) . . ?
C62 C35 C32 118.0(4) . . ?
C67 C36 C21 119.4(4) . . ?
C73 C36 C21 121.7(4) . . ?
C73 C36 C67 118.9(4) . . ?
C59 C37 C41 119.4(4) . . ?
C59 C37 C64 120.6(4) . . ?
C64 C37 C41 120.0(4) . . ?
C26 C38 C61 120.0(4) . . ?
C79 C38 C26 118.6(4) . . ?
C79 C38 C61 121.4(4) . . ?
O1 C39 C48 115.9(4) . . ?
O1 C39 C53 124.7(4) . . ?
C53 C39 C48 119.4(4) . . ?
C12 C40 C33 119.0(4) . . ?
N2 C41 C37 117.6(4) . . ?
C19 C41 N2 119.8(4) . . ?
C19 C41 C37 122.6(4) . . ?
C52 C42 C16 120.1(4) . . ?
C65 C42 C16 120.8(4) . . ?
C65 C42 C52 119.0(4) . . ?
C20 C43 C4 120.6(4) . . ?
C63 C44 C30 122.6(4) . . ?
C31 C45 C10 119.7(4) . . ?
C89 C46 C11 122.1(4) . . ?
C61 C47 C28 120.8(4) . . ?
C14 C48 C39 120.7(4) . . ?
C7 C49 C33 119.4(4) . . ?
C11 C50 C124 126.7(5) . . ?
C11 C50 C136 117.1(4) . . ?
C72 C51 C17 119.3(5) . . ?
C42 C52 C68 121.7(4) . . ?
C34 C53 C39 119.7(4) . . ?
C80 C54 C75 119.8(5) . . ?
O3 C55 C68 122.9(5) . . ?
O3 C55 C81 115.8(4) . . ?
C68 C55 C81 121.3(4) . . ?
N2 C56 C10 121.8(4) . . ?
C71 C57 C30 120.6(4) . . ?
C83 C58 C62 119.8(5) . . ?
C83 C58 C87 120.0(5) . . ?
C87 C58 C62 120.2(4) . . ?
C37 C59 C74 119.2(4) . . ?
O4 C60 C63 124.0(5) . . ?
O4 C60 C71 116.7(4) . . ?
C71 C60 C63 119.2(4) . . ?
C47 C61 C38 119.7(4) . . ?
N3 C62 C58 118.2(4) . . ?
C35 C62 N3 119.1(4) . . ?
C35 C62 C58 122.8(4) . . ?
C44 C63 C60 118.9(5) . . ?
C82 C64 C37 120.3(4) . . ?
C42 C65 C81 120.3(5) . . ?
C74 C66 C82 120.4(4) . . ?
C90 C67 C36 120.6(4) . . ?
C55 C68 C52 118.1(5) . . ?
C93 C69 C18 119.6(5) . . ?
C17 C70 C95 119.1(5) . . ?
C57 C71 C60 121.5(4) . . ?
C84 C72 C51 120.1(5) . . ?
C36 C73 C88 120.6(5) . . ?
C66 C74 C59 120.2(4) . . ?
C54 C75 C132 114.3(5) . . ?
C99 C75 C54 118.9(5) . . ?
C99 C75 C132 126.4(5) . . ?
C125 C75 C54 127.5(6) . . ?
C125 C75 C99 113.5(6) . . ?
C32 C76 C107 119.8(5) . . ?
C100 C78 C32 119.9(5) . . ?
N3 C79 C38 122.4(5) . . ?
C109 C80 C54 121.3(5) . . ?
C55 C81 C65 119.6(5) . . ?
C64 C82 C66 119.2(5) . . ?
C92 C83 C58 119.6(5) . . ?
C72 C84 C95 120.5(5) . . ?
C98 C85 C18 119.9(5) . . ?
C88 C86 C90 120.4(4) . . ?
C97 C87 C58 119.8(5) . . ?
C86 C88 C73 119.8(5) . . ?
C46 C89 C123 116.5(5) . . ?
C135 C89 C46 121.1(5) . . ?
C67 C90 C86 119.8(5) . . ?
C103 C91 C29 112.1(4) . . ?
C83 C92 C96 120.8(5) . . ?
C102 C93 C69 120.0(5) . . ?
C84 C95 C70 120.6(7) . . ?
C97 C96 C92 119.2(5) . . ?
C87 C97 C96 120.6(5) . . ?
C85 C98 C102 120.8(5) . . ?
C112 C99 C75 121.3(5) . . ?
C106 C100 C78 119.9(5) . . ?
C93 C102 C98 119.9(5) . . ?
N2 C104 C114 116.8(4) . . ?
N3 C105 C108 114.7(4) . . ?
C100 C106 C107 120.3(5) . . ?
C76 C107 C106 120.1(6) . . ?
C105 C108 C77 106.6(4) . . ?
C80 C109 C112 119.1(6) . . ?
C99 C112 C109 119.6(5) . . ?
C104 C114 C110 104.5(5) . . ?
C116 C115 C120 120.0 . . ?
C117 C116 C115 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 C121 119.0(5) . . ?
C118 C117 C121 120.8(5) . . ?
C117 C118 C119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C119 C120 C115 120.0 . . ?
N4 C121 C117 114.9(5) . . ?
N4 C121 C125 120.0 . . ?
C125 C121 C117 124.8(5) . . ?
C121 N4 C122 120.0 . . ?
C121 N4 C138 124.1(5) . . ?
C122 N4 C138 115.1(5) . . ?
C123 C122 N4 120.0 . . ?
C122 C123 C89 118.3(5) . . ?
C124 C123 C89 121.4(5) . . ?
C124 C123 C122 120.0 . . ?
C123 C124 C50 114.1(6) . . ?
C123 C124 C125 120.0 . . ?
C125 C124 C50 125.4(6) . . ?
C75 C125 C121 117.8(5) . . ?
C75 C125 C124 121.8(5) . . ?
C124 C125 C121 120.0 . . ?
C127 C126 C131 120.0 . . ?
C128 C127 C126 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 C133 118.9(6) . . ?
C129 C128 C133 121.1(6) . . ?
C130 C129 C128 120.0 . . ?
C129 C130 C131 120.0 . . ?
C130 C131 C126 120.0 . . ?
C133 C132 C75 119.1(4) . . ?
C133 C132 C136 120.0 . . ?
C136 C132 C75 120.9(4) . . ?
C132 C133 C128 124.4(5) . . ?
C132 C133 N5 120.0 . . ?
N5 C133 C128 115.5(5) . . ?
C133 N5 C134 120.0 . . ?
C133 N5 C137 124.8(5) . . ?
C134 N5 C137 115.2(5) . . ?
C135 C134 N5 120.0 . . ?
C89 C135 C134 119.7(5) . . ?
C89 C135 C136 120.3(5) . . ?
C134 C135 C136 120.0 . . ?
C132 C136 C50 119.3(5) . . ?
C135 C136 C50 120.6(5) . . ?
C135 C136 C132 120.0 . . ?
N5 C137 C139 113.1(7) . . ?
N4 C138 C140 110.7(8) . . ?
C141 C139 C137 113.1(12) . . ?
C138 C140 C142 110.7(13) . . ?
F2 B1 F1 109.4(5) . . ?
F3 B1 F1 111.3(6) . . ?
F3 B1 F2 108.4(7) . . ?
F3 B1 F4 111.7(6) . . ?
F4 B1 F1 110.1(5) . . ?
F4 B1 F2 105.9(6) . . ?
F5 B2 F6 110.8(8) . . ?
F5 B2 F7 108.2(6) . . ?
F5 B2 F8 114.2(10) . . ?
F7 B2 F6 110.6(6) . . ?
F8 B2 F6 105.6(6) . . ?
F8 B2 F7 107.2(8) . . ?
F9 B3 F10 108.0(7) . . ?
F9 B3 F11 117.1(7) . . ?
F9 B3 F12 113.9(10) . . ?
F11 B3 F10 108.2(6) . . ?
F11 B3 F12 101.7(7) . . ?
F12 B3 F10 107.2(9) . . ?
F13 B4 F14 104.6(8) . . ?
F13 B4 F15 120.1(10) . . ?
F13 B4 F16 104.2(9) . . ?
F14 B4 F15 107.9(8) . . ?
F16 B4 F14 112.8(11) . . ?
F16 B4 F15 107.4(8) . . ?
Cl3 C1A Cl2 105.9(7) . . ?
Cl1 C1B Cl4 108.4(11) . . ?

_platon_squeeze_void_probe_radius 1.20
_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 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.611
