#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:31:44 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295349 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/20/1572049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572049
loop_
_publ_author_name
'Wang, Yu'
'Lv, Zi-Yi'
'Chen, Zi-Xuan'
'Xing, Shuai'
'Huo, Zhong-Zhong'
'Hong, Xian-Fang'
'Yuan, Li'
'Li, Wei'
'Zheng, You-Xuan'
_publ_section_title
;
 Multiple-resonance thermally activated delayed fluorescence materials
 based on phosphorus central chirality for efficient circularly polarized
 electroluminescence
;
_journal_issue                   19
_journal_name_full               'Materials Horizons'
_journal_page_first              4722
_journal_page_last               4729
_journal_paper_doi               10.1039/D4MH00605D
_journal_volume                  11
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C64 H60 B N2 O P, 4[CH2Cl2], 1[CH3OH], 0.333[], 0.417[], 0.167[]'
_chemical_formula_sum            'C69 H72 B Cl8 N2 O2 P'
_chemical_formula_weight         1286.66
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-01 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   32.7114(13)
_cell_length_b                   32.7114(13)
_cell_length_c                   23.7266(14)
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      45.244
_cell_measurement_theta_min      2.700
_cell_volume                     21986.9(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            147656
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.714
_diffrn_reflns_theta_min         3.120
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1198 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.7064.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 5252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.091(13)
_refine_ls_extinction_coef       0.00063(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         25876
_refine_ls_number_restraints     1572
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0827
_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)+(0.1888P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2824
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                15296
_reflns_number_total             25876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4mh00605d2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572048--1572049.cif.
;
_cod_original_cell_volume        21987(2)
_cod_database_code               1572049
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.671
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C125 \\sim C128-C125 \\sim C1B-C125 \\sim C126-C125 \\sim C130-C125 \\sim
C127-C125
 with sigma of 0.02
 C98A-C97 \\sim C98-C97 \\sim C97-C129 \\sim C97-C100 \\sim C99A-C97 \\sim
C99-C97
 with sigma of 0.02
 C99-C98 \\sim C98-C100 \\sim C99-C100 \\sim C99A-C98A \\sim C99A-C129 \\sim
C98A-C129
 with sigma of 0.02
 C128-C126 \\sim C127-C126 \\sim C128-C127 \\sim C1B-C130 \\sim C1A-C130 \\sim
C1B-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C97 \\sim C98 \\sim C100 \\sim C99 \\sim C98A \\sim C129 \\sim C99A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C125 \\sim C126 \\sim C128 \\sim C127 \\sim C130 \\sim C1A \\sim C1B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C69 \\sim C68 \\sim C67 \\sim C66 \\sim C65 \\sim C70: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=Sof(C129)=Sof(H12S)=Sof(H12T)=
 Sof(H12U)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(1)
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C100)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(1)
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(2)
 Sof(C126)=Sof(H12J)=Sof(H12K)=Sof(H12L)=Sof(C128)=Sof(H12M)=Sof(H12N)=
 Sof(H12O)=Sof(C127)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=FVAR(2)
6.a Riding coordinates:
 C18(H18), C22(H22), C80(H80), C52(H52), C84(H84), C40(H40), C117(H117),
 C123(H12G,H12H,H12I), C104(H104), C98A(H98D,H98E,H98F), C129(H12S,H12T,H12U),
 C99A(H99D,H99E,H99F), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
6.b Aromatic/amide H refined with riding coordinates:
 C74(H74), C75(H75), C77(H77), C32(H32), C37(H37), C2(H2), C23(H23), C58(H58),
 C118(H118), C24(H24), C9(H9), C39(H39), C60(H60), C94(H94), C49(H49), C96(H96),
  C112(H112), C30(H30), C85(H85), C110(H110), C51(H51), C3(H3), C88(H88),
 C15(H15), C87(H87), C86(H86), C4(H4), C103(H103), C6(H6), C120(H120), C10(H10),
  C11(H11), C12(H12), C70(H70), C66(H66), C67(H67), C68(H68), C69(H69), C5(H5),
 C101(H101)
6.c Fitted hexagon refined as free rotating group:
 C70(C65,C66,C67,C68,C69)
6.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C42(H42A,H42B,H42C), C106(H10A,H10B,
 H10C), C44(H44A,H44B,H44C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C122(H12A,H12B,H12C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C108(H10D,H10E,
 H10F), C56(H56A,H56B,H56C), C107(H10G,H10H,H10I), C124(H12D,H12E,H12F),
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C98(H98A,H98B,H98C), C100(H10J,H10K,
 H10L), C63(H63A,H63B,H63C), C126(H12J,H12K,H12L), C99(H99A,H99B,H99C),
 C128(H12M,H12N,H12O), C127(H12P,H12Q,H12R), C130(H13A,H13B,H13C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 2191 electrons were 
found in a volume of 9401Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
4[CH2Cl2], 1[CH3OH], per formula unit 
which account for 2232 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
P2 P 0.95220(6) 0.69806(7) 0.18325(9) 0.0981(5) Uani 1 1 d . . . . .
P1 P 1.04707(8) 0.58137(8) 0.06166(9) 0.1064(6) Uani 1 1 d . . . . .
N1 N 0.92954(16) 0.42196(18) 0.3106(2) 0.0810(12) Uani 1 1 d . . . . .
O2 O 0.98442(17) 0.71606(18) 0.2329(2) 0.1068(14) Uani 1 1 d . . . . .
N4 N 0.7384(2) 0.5168(2) 0.3383(2) 0.0948(14) Uani 1 1 d . . . . .
O1 O 1.0097(2) 0.5611(2) 0.0186(2) 0.1269(17) Uani 1 1 d . . . . .
N3 N 0.77335(19) 0.39465(18) 0.2824(2) 0.0880(13) Uani 1 1 d . . . . .
C28 C 0.8938(2) 0.3837(2) 0.3415(3) 0.0841(15) Uani 1 1 d . . . . .
N2 N 0.87835(17) 0.53039(18) 0.3747(2) 0.0829(12) Uani 1 1 d . . . . .
C17 C 0.9611(2) 0.5413(2) 0.2628(3) 0.0820(14) Uani 1 1 d . . . . .
C74 C 0.9078(2) 0.5730(3) 0.1125(3) 0.0949(17) Uani 1 1 d . . . . .
H74 H 0.916006 0.562708 0.079211 0.114 Uiso 1 1 calc R U . . .
C18 C 0.9602(2) 0.4990(2) 0.2676(3) 0.0828(15) Uani 1 1 d . . . . .
H18 H 0.972857 0.491027 0.236205 0.099 Uiso 1 1 d R U . . .
C26 C 0.9349(2) 0.3560(2) 0.2949(3) 0.0882(16) Uani 1 1 d . . . . .
C38 C 0.9936(2) 0.3512(3) 0.2354(3) 0.0906(16) Uani 1 1 d . . . . .
C27 C 0.8969(2) 0.3442(2) 0.3322(3) 0.0870(15) Uani 1 1 d . . . . .
C45 C 0.8379(2) 0.4511(3) 0.4210(3) 0.0915(17) Uani 1 1 d . . . . .
C75 C 0.8748(2) 0.5405(2) 0.1486(3) 0.0880(15) Uani 1 1 d . . . . .
H75 H 0.859521 0.508016 0.138870 0.106 Uiso 1 1 calc R U . . .
C46 C 0.8455(2) 0.4972(3) 0.4127(3) 0.0916(16) Uani 1 1 d . . . . .
C25 C 0.9557(2) 0.4044(2) 0.2818(3) 0.0838(15) Uani 1 1 d . . . . .
C81 C 0.7826(2) 0.4416(2) 0.2777(3) 0.0859(15) Uani 1 1 d . . . . .
C19 C 0.9309(2) 0.4661(2) 0.3063(3) 0.0804(14) Uani 1 1 d . . . . .
C22 C 0.9352(2) 0.5520(2) 0.2989(3) 0.0832(15) Uani 1 1 d . . . . .
H22 H 0.931476 0.577564 0.286411 0.100 Uiso 1 1 d R U . . .
C80 C 0.8171(2) 0.4730(2) 0.2406(3) 0.0890(16) Uani 1 1 d . . . . .
H80 H 0.827897 0.461227 0.211003 0.107 Uiso 1 1 d R U . . .
C116 C 0.7377(2) 0.5600(3) 0.3370(3) 0.0969(17) Uani 1 1 d . . . . .
C76 C 0.8628(2) 0.5540(2) 0.1998(3) 0.0878(15) Uani 1 1 d . . . . .
C73 C 0.9287(2) 0.6199(3) 0.1242(3) 0.0938(17) Uani 1 1 d . . . . .
C77 C 0.8855(2) 0.6020(3) 0.2118(3) 0.0909(16) Uani 1 1 d . . . . .
H77 H 0.878435 0.612873 0.245521 0.109 Uiso 1 1 calc R U . . .
C16 C 0.9919(2) 0.5770(2) 0.2193(3) 0.0822(14) Uani 1 1 d . . . . .
C20 C 0.9021(2) 0.4744(2) 0.3437(3) 0.0827(14) Uani 1 1 d . . . . .
C14 C 1.0310(2) 0.5929(2) 0.1286(3) 0.0914(16) Uani 1 1 d . . . . .
C33 C 0.7925(2) 0.2556(3) 0.4217(3) 0.103(2) Uani 1 1 d . . . . .
C21 C 0.9057(2) 0.5203(2) 0.3388(3) 0.0796(14) Uani 1 1 d . . . . .
C83 C 0.7658(2) 0.5027(3) 0.3077(3) 0.0935(17) Uani 1 1 d . . . . .
C13 C 1.0543(2) 0.6410(2) 0.1395(3) 0.0885(16) Uani 1 1 d . . . . .
C41 C 1.0130(3) 0.3215(3) 0.2099(3) 0.0996(18) Uani 1 1 d . . . . .
C52 C 0.9023(3) 0.6173(3) 0.3590(3) 0.0978(18) Uani 1 1 d . . . . .
H52 H 0.931478 0.625821 0.341083 0.117 Uiso 1 1 d R U . . .
C29 C 0.8623(2) 0.3873(2) 0.3771(3) 0.0897(16) Uani 1 1 d . . . . .
C47 C 0.8239(2) 0.5168(3) 0.4444(3) 0.0934(17) Uani 1 1 d . . . . .
C78 C 0.9189(2) 0.6343(2) 0.1739(3) 0.0891(16) Uani 1 1 d . . . . .
C53 C 0.8755(2) 0.5719(3) 0.3819(3) 0.0939(17) Uani 1 1 d . . . . .
C79 C 0.8265(2) 0.5200(2) 0.2375(3) 0.0873(15) Uani 1 1 d . . . . .
C89 C 0.7944(2) 0.3717(2) 0.2527(3) 0.0913(16) Uani 1 1 d . . . . .
C54 C 0.8551(3) 0.6875(3) 0.4430(4) 0.119(2) Uani 1 1 d . . . . .
C32 C 0.8642(2) 0.3024(2) 0.3603(3) 0.0905(17) Uani 1 1 d . . . . .
H32 H 0.866056 0.274473 0.355940 0.109 Uiso 1 1 calc R U . . .
C84 C 0.8010(2) 0.5339(3) 0.2716(3) 0.0923(17) Uani 1 1 d . . . . .
H84 H 0.812704 0.566203 0.280390 0.111 Uiso 1 1 d R U . . .
C37 C 0.9552(2) 0.3299(2) 0.2714(3) 0.0938(17) Uani 1 1 d . . . . .
H37 H 0.942200 0.297509 0.280561 0.113 Uiso 1 1 calc R U . . .
C119 C 0.7179(3) 0.6340(3) 0.3515(4) 0.110(2) Uani 1 1 d . . . . .
C40 C 0.9968(2) 0.4264(3) 0.2498(3) 0.0900(16) Uani 1 1 d . . . . .
H40 H 1.019027 0.459269 0.249962 0.108 Uiso 1 1 d R U . . .
C117 C 0.7597(3) 0.5998(3) 0.3045(3) 0.108(2) Uani 1 1 d . . . . .
H117 H 0.775000 0.600777 0.270056 0.129 Uiso 1 1 d R U . . .
C48 C 0.8425(2) 0.5640(3) 0.4246(3) 0.0955(18) Uani 1 1 d . . . . .
C2 C 1.0903(3) 0.5399(3) 0.1239(4) 0.108(2) Uani 1 1 d . . . . .
H2 H 1.088880 0.556887 0.155571 0.130 Uiso 1 1 calc R U . . .
C23 C 1.0145(2) 0.6256(2) 0.2272(3) 0.0879(16) Uani 1 1 d . . . . .
H23 H 1.009033 0.637249 0.261367 0.105 Uiso 1 1 calc R U . . .
C58 C 0.7933(2) 0.4894(3) 0.4856(3) 0.104(2) Uani 1 1 d . . . . .
H58 H 0.777912 0.502151 0.507308 0.125 Uiso 1 1 calc R U . . .
C59 C 0.7835(3) 0.4441(3) 0.4974(3) 0.106(2) Uani 1 1 d . . . . .
C31 C 0.8296(2) 0.3018(3) 0.3938(3) 0.0942(17) Uani 1 1 d . . . . .
C55 C 0.8559(4) 0.7178(3) 0.3929(5) 0.137(3) Uani 1 1 d . . . . .
H55A H 0.888678 0.740152 0.382511 0.206 Uiso 1 1 calc R U . . .
H55B H 0.839966 0.735290 0.403592 0.206 Uiso 1 1 calc R U . . .
H55C H 0.839557 0.697343 0.360679 0.206 Uiso 1 1 calc R U . . .
C8 C 1.0880(3) 0.6695(3) 0.0954(3) 0.1018(19) Uani 1 1 d . . . . .
C118 C 0.7467(3) 0.6351(3) 0.3111(3) 0.1042(19) Uani 1 1 d . . . . .
H118 H 0.759173 0.660674 0.285231 0.125 Uiso 1 1 calc R U . . .
C24 C 1.0442(2) 0.6572(2) 0.1882(3) 0.0904(16) Uani 1 1 d . . . . .
H24 H 1.057687 0.690184 0.194586 0.108 Uiso 1 1 calc R U . . .
C9 C 1.1174(3) 0.7186(3) 0.0932(4) 0.123(3) Uani 1 1 d . . . . .
H9 H 1.116659 0.738272 0.122165 0.148 Uiso 1 1 calc R U . . .
C39 C 1.0142(2) 0.4001(2) 0.2271(3) 0.0931(17) Uani 1 1 d . . . . .
H39 H 1.041821 0.415624 0.204445 0.112 Uiso 1 1 calc R U . . .
C111 C 0.6306(3) 0.4364(3) 0.4515(4) 0.122(2) Uani 1 1 d . . . . .
C60 C 0.8063(3) 0.4261(3) 0.4654(3) 0.102(2) Uani 1 1 d . . . . .
H60 H 0.800470 0.395251 0.473777 0.123 Uiso 1 1 calc R U . . .
C94 C 0.6662(3) 0.3263(3) 0.3684(4) 0.107(2) Uani 1 1 d . . . . .
H94 H 0.644501 0.329534 0.392020 0.128 Uiso 1 1 calc R U . . .
C90 C 0.7648(3) 0.3221(2) 0.2617(3) 0.0941(17) Uani 1 1 d . . . . .
C50 C 0.8602(3) 0.6456(3) 0.4200(4) 0.104(2) Uani 1 1 d . . . . .
C49 C 0.8347(3) 0.6007(3) 0.4408(4) 0.108(2) Uani 1 1 d . . . . .
H49 H 0.810508 0.594156 0.467503 0.130 Uiso 1 1 calc R U . . .
C109 C 0.6895(3) 0.4387(3) 0.3856(3) 0.1007(19) Uani 1 1 d . . . . .
C102 C 0.8148(3) 0.3059(3) 0.2011(3) 0.0951(17) Uani 1 1 d . . . . .
C92 C 0.7330(2) 0.3604(3) 0.3109(3) 0.0935(17) Uani 1 1 d . . . . .
C71 C 0.9795(2) 0.7049(3) 0.1153(3) 0.1021(19) Uani 1 1 d . . . . .
C93 C 0.7041(3) 0.3685(3) 0.3449(3) 0.0992(18) Uani 1 1 d . . . . .
C121 C 0.7053(4) 0.6721(4) 0.3583(5) 0.131(3) Uani 1 1 d . . . . .
C96 C 0.6889(3) 0.2761(3) 0.3233(3) 0.105(2) Uani 1 1 d . . . . .
H96 H 0.683631 0.245432 0.314629 0.126 Uiso 1 1 calc R U . . .
C112 C 0.6468(3) 0.4866(4) 0.4402(4) 0.118(2) Uani 1 1 d . . . . .
H112 H 0.632131 0.502075 0.457783 0.142 Uiso 1 1 calc R U . . .
C30 C 0.8292(2) 0.3438(2) 0.4011(3) 0.0950(18) Uani 1 1 d . . . . .
H30 H 0.804967 0.343044 0.423941 0.114 Uiso 1 1 calc R U . . .
C85 C 0.9826(3) 0.6585(3) 0.0369(4) 0.115(2) Uani 1 1 d . . . . .
H85 H 0.972293 0.628525 0.020046 0.138 Uiso 1 1 calc R U . . .
C105 C 0.8249(3) 0.2715(3) 0.1702(3) 0.109(2) Uani 1 1 d . . . . .
C110 C 0.6517(3) 0.4167(3) 0.4239(4) 0.114(2) Uani 1 1 d . . . . .
H110 H 0.639941 0.384044 0.430780 0.137 Uiso 1 1 calc R U . . .
C57 C 0.8996(3) 0.7175(4) 0.4794(5) 0.138(3) Uani 1 1 d . . . . .
H57A H 0.927833 0.730159 0.455572 0.207 Uiso 1 1 calc R U . . .
H57B H 0.901640 0.697657 0.509010 0.207 Uiso 1 1 calc R U . . .
H57C H 0.897574 0.743598 0.496714 0.207 Uiso 1 1 calc R U . . .
C1 C 1.0743(3) 0.5458(3) 0.0724(4) 0.109(2) Uani 1 1 d . . . . .
C72 C 0.9652(2) 0.6624(3) 0.0910(3) 0.0996(18) Uani 1 1 d . . . . .
C91 C 0.7279(2) 0.3158(2) 0.2986(3) 0.0937(17) Uani 1 1 d . . . . .
C114 C 0.7042(3) 0.4861(3) 0.3770(3) 0.1005(18) Uani 1 1 d . . . . .
C51 C 0.8944(3) 0.6536(3) 0.3785(3) 0.0969(18) Uani 1 1 d . . . . .
H51 H 0.912660 0.684435 0.363244 0.116 Uiso 1 1 calc R U . . .
C97 C 0.6188(3) 0.2386(3) 0.3889(3) 0.119(2) Uani 1 1 d D U . . .
C82 C 0.7550(2) 0.4541(3) 0.3127(3) 0.0932(17) Uani 1 1 d . . . . .
C3 C 1.1080(3) 0.5102(4) 0.1306(5) 0.136(3) Uani 1 1 d . . . . .
H3 H 1.119393 0.506960 0.166216 0.163 Uiso 1 1 calc R U . . .
C88 C 1.0110(3) 0.7468(3) 0.0881(4) 0.118(2) Uani 1 1 d . . . . .
H88 H 1.020494 0.776717 0.104588 0.141 Uiso 1 1 calc R U . . .
C113 C 0.6836(3) 0.5102(3) 0.4034(3) 0.1040(19) Uani 1 1 d . . . . .
C42 C 1.0307(4) 0.3035(4) 0.2580(4) 0.136(3) Uani 1 1 d . . . . .
H42A H 1.049307 0.329349 0.284258 0.204 Uiso 1 1 calc R U . . .
H42B H 1.050572 0.291495 0.242645 0.204 Uiso 1 1 calc R U . . .
H42C H 1.003759 0.278013 0.277831 0.204 Uiso 1 1 calc R U . . .
C7 C 1.0908(3) 0.6428(3) 0.0514(4) 0.118(2) Uani 1 1 d . . . . .
C115 C 0.7053(3) 0.5570(3) 0.3784(3) 0.1030(19) Uani 1 1 d . . . . .
C15 C 1.0001(2) 0.5604(2) 0.1676(3) 0.0907(16) Uani 1 1 d . . . . .
H15 H 0.984612 0.527570 0.159754 0.109 Uiso 1 1 calc R U . . .
C87 C 1.0278(3) 0.7432(5) 0.0365(5) 0.148(3) Uani 1 1 d . . . . .
H87 H 1.049409 0.771354 0.017471 0.177 Uiso 1 1 calc R U . . .
C106 C 0.7821(4) 0.2398(3) 0.1309(4) 0.133(3) Uani 1 1 d . . . . .
H10A H 0.752673 0.226929 0.152518 0.199 Uiso 1 1 calc R U . . .
H10B H 0.785676 0.213777 0.116115 0.199 Uiso 1 1 calc R U . . .
H10C H 0.781110 0.258750 0.099532 0.199 Uiso 1 1 calc R U . . .
C44 C 0.9751(3) 0.2834(4) 0.1744(4) 0.133(3) Uani 1 1 d . . . . .
H44A H 0.946299 0.265852 0.196895 0.199 Uiso 1 1 calc R U . . .
H44B H 0.985649 0.261854 0.161163 0.199 Uiso 1 1 calc R U . . .
H44C H 0.968490 0.297741 0.141890 0.199 Uiso 1 1 calc R U . . .
C34 C 0.7643(4) 0.2202(4) 0.3748(4) 0.141(3) Uani 1 1 d . . . . .
H34A H 0.749670 0.233526 0.350531 0.211 Uiso 1 1 calc R U . . .
H34B H 0.739679 0.190760 0.391706 0.211 Uiso 1 1 calc R U . . .
H34C H 0.785581 0.213740 0.352391 0.211 Uiso 1 1 calc R U . . .
C36 C 0.7572(3) 0.2625(3) 0.4571(5) 0.134(3) Uani 1 1 d . . . . .
H36A H 0.774371 0.288574 0.483662 0.201 Uiso 1 1 calc R U . . .
H36B H 0.736709 0.233511 0.477996 0.201 Uiso 1 1 calc R U . . .
H36C H 0.737875 0.269984 0.432181 0.201 Uiso 1 1 calc R U . . .
C95 C 0.6584(3) 0.2806(3) 0.3596(3) 0.106(2) Uani 1 1 d . . . . .
C86 C 1.0144(3) 0.6993(4) 0.0104(4) 0.130(3) Uani 1 1 d . . . . .
H86 H 1.027408 0.698273 -0.025090 0.156 Uiso 1 1 calc R U . . .
C61 C 0.7512(3) 0.4131(3) 0.5461(4) 0.114(2) Uani 1 1 d . . . . .
C4 C 1.1089(5) 0.4846(4) 0.0834(7) 0.159(4) Uani 1 1 d . . . . .
H4 H 1.121069 0.463685 0.086834 0.191 Uiso 1 1 calc R U . . .
C103 C 0.8448(2) 0.3555(3) 0.1961(3) 0.0961(17) Uani 1 1 d . . . . .
H103 H 0.872736 0.367187 0.174092 0.115 Uiso 1 1 calc R U . . .
C122 C 0.7391(5) 0.7176(4) 0.3270(5) 0.151(4) Uani 1 1 d . . . . .
H12A H 0.746094 0.709830 0.289654 0.227 Uiso 1 1 calc R U . . .
H12B H 0.768433 0.735094 0.348478 0.227 Uiso 1 1 calc R U . . .
H12C H 0.724287 0.737159 0.322715 0.227 Uiso 1 1 calc R U . . .
C6 C 1.0734(4) 0.5189(4) 0.0253(4) 0.146(3) Uani 1 1 d . . . . .
H6 H 1.060238 0.520954 -0.009584 0.175 Uiso 1 1 calc R U . . .
C120 C 0.6969(3) 0.5940(3) 0.3861(4) 0.110(2) Uani 1 1 d . . . . .
H120 H 0.676342 0.592282 0.415529 0.132 Uiso 1 1 calc R U . . .
B1 B 0.8659(3) 0.4353(3) 0.3834(3) 0.0870(18) Uani 1 1 d . . . . .
C10 C 1.1475(4) 0.7375(4) 0.0480(5) 0.151(4) Uani 1 1 d . . . . .
H10 H 1.168440 0.770692 0.048072 0.181 Uiso 1 1 calc R U . . .
C35 C 0.8155(3) 0.2355(4) 0.4600(5) 0.146(4) Uani 1 1 d . . . . .
H35A H 0.836557 0.228667 0.437680 0.219 Uiso 1 1 calc R U . . .
H35B H 0.791026 0.206421 0.477600 0.219 Uiso 1 1 calc R U . . .
H35C H 0.833745 0.258645 0.489313 0.219 Uiso 1 1 calc R U . . .
C43 C 1.0563(3) 0.3525(3) 0.1713(4) 0.121(3) Uani 1 1 d . . . . .
H43A H 1.045645 0.362042 0.137773 0.182 Uiso 1 1 calc R U . . .
H43B H 1.071243 0.334293 0.159911 0.182 Uiso 1 1 calc R U . . .
H43C H 1.079086 0.380678 0.192071 0.182 Uiso 1 1 calc R U . . .
C108 C 0.8681(4) 0.2945(4) 0.1346(4) 0.133(3) Uani 1 1 d . . . . .
H10D H 0.862725 0.309794 0.102220 0.200 Uiso 1 1 calc R U . . .
H10E H 0.875514 0.270558 0.121157 0.200 Uiso 1 1 calc R U . . .
H10F H 0.894619 0.318156 0.156901 0.200 Uiso 1 1 calc R U . . .
C56 C 0.8133(4) 0.6725(4) 0.4777(5) 0.146(3) Uani 1 1 d . . . . .
H56A H 0.813893 0.700283 0.494124 0.219 Uiso 1 1 calc R U . . .
H56B H 0.812896 0.651909 0.507955 0.219 Uiso 1 1 calc R U . . .
H56C H 0.784966 0.655236 0.454392 0.219 Uiso 1 1 calc R U . . .
C107 C 0.8302(3) 0.2396(3) 0.2128(4) 0.120(2) Uani 1 1 d . . . . .
H10G H 0.861395 0.242655 0.208744 0.180 Uiso 1 1 calc R U . . .
H10H H 0.805735 0.206698 0.206025 0.180 Uiso 1 1 calc R U . . .
H10I H 0.826714 0.248757 0.251054 0.180 Uiso 1 1 calc R U . . .
C124 C 0.6523(4) 0.6518(5) 0.3355(6) 0.174(5) Uani 1 1 d . . . . .
H12D H 0.632927 0.654532 0.365170 0.261 Uiso 1 1 calc R U . . .
H12E H 0.638897 0.618498 0.325112 0.261 Uiso 1 1 calc R U . . .
H12F H 0.652665 0.669885 0.302426 0.261 Uiso 1 1 calc R U . . .
C62 C 0.7220(5) 0.4355(6) 0.5674(6) 0.200(6) Uani 1 1 d . . . . .
H62A H 0.743376 0.467260 0.581789 0.300 Uiso 1 1 calc R U . . .
H62B H 0.700771 0.415941 0.597572 0.300 Uiso 1 1 calc R U . . .
H62C H 0.703374 0.437353 0.536164 0.300 Uiso 1 1 calc R U . . .
C125 C 0.5853(3) 0.4081(4) 0.4864(4) 0.144(3) Uani 1 1 d D U . . .
C123 C 0.7057(5) 0.6849(5) 0.4218(5) 0.166(4) Uani 1 1 d . . . . .
H12G H 0.706497 0.660622 0.445342 0.249 Uiso 1 1 d R U . . .
H12H H 0.677177 0.686351 0.430392 0.249 Uiso 1 1 d R U . . .
H12I H 0.733647 0.715551 0.429622 0.249 Uiso 1 1 d R U . . .
C11 C 1.1496(5) 0.7132(4) 0.0038(5) 0.162(4) Uani 1 1 d . . . . .
H11 H 1.169959 0.728021 -0.027370 0.194 Uiso 1 1 calc R U . . .
C12 C 1.1200(5) 0.6651(5) 0.0070(5) 0.160(4) Uani 1 1 d . . . . .
H12 H 1.120058 0.646275 -0.023522 0.192 Uiso 1 1 calc R U . . .
C64 C 0.7825(5) 0.4118(6) 0.5915(5) 0.186(5) Uani 1 1 d . . . . .
H64A H 0.809617 0.411573 0.574277 0.279 Uiso 1 1 calc R U . . .
H64B H 0.764616 0.383175 0.614230 0.279 Uiso 1 1 calc R U . . .
H64C H 0.793586 0.439648 0.615593 0.279 Uiso 1 1 calc R U . . .
C70 C 0.8890(3) 0.7192(3) 0.1312(3) 0.159(3) Uani 1 1 d G U . . .
H70 H 0.896075 0.708904 0.097017 0.191 Uiso 1 1 calc R U . . .
C65 C 0.9118(2) 0.7194(2) 0.1808(3) 0.112(2) Uani 1 1 d G U . . .
C66 C 0.9015(3) 0.7344(3) 0.2308(2) 0.142(3) Uani 1 1 d G U . . .
H66 H 0.917054 0.734551 0.264694 0.170 Uiso 1 1 calc R U . . .
C67 C 0.8684(3) 0.7492(3) 0.2313(3) 0.159(3) Uani 1 1 d G U . . .
H67 H 0.861330 0.759489 0.265562 0.191 Uiso 1 1 calc R U . . .
C68 C 0.8456(3) 0.7490(3) 0.1818(4) 0.171(4) Uani 1 1 d G U . . .
H68 H 0.822978 0.759136 0.182158 0.206 Uiso 1 1 calc R U . . .
C69 C 0.8559(3) 0.7340(4) 0.1317(3) 0.186(4) Uani 1 1 d G U . . .
H69 H 0.840349 0.733843 0.097885 0.223 Uiso 1 1 calc R U . . .
C5 C 1.0917(6) 0.4900(5) 0.0310(7) 0.183(5) Uani 1 1 d . . . . .
H5 H 1.092998 0.473076 -0.000797 0.220 Uiso 1 1 calc R U . . .
C98 C 0.5718(4) 0.2297(5) 0.3684(6) 0.146(5) Uani 0.764(12) 1 d D U P A 1
H98A H 0.571701 0.259552 0.366927 0.218 Uiso 0.764(12) 1 calc R U P A 1
H98B H 0.547092 0.207893 0.394170 0.218 Uiso 0.764(12) 1 calc R U P A 1
H98C H 0.565919 0.215739 0.330614 0.218 Uiso 0.764(12) 1 calc R U P A 1
B2 B 0.7151(3) 0.4194(3) 0.3501(3) 0.099(2) Uani 1 1 d . . . . .
C100 C 0.6218(5) 0.1921(4) 0.3799(7) 0.157(5) Uani 0.764(12) 1 d D U P A 1
H10J H 0.609834 0.179185 0.342370 0.235 Uiso 0.764(12) 1 calc R U P A 1
H10K H 0.602730 0.168769 0.408611 0.235 Uiso 0.764(12) 1 calc R U P A 1
H10L H 0.654745 0.199736 0.383201 0.235 Uiso 0.764(12) 1 calc R U P A 1
C63 C 0.7157(4) 0.3661(4) 0.5256(5) 0.156(4) Uani 1 1 d . . . . .
H63A H 0.692111 0.368879 0.502902 0.234 Uiso 1 1 calc R U . . .
H63B H 0.700091 0.345268 0.557771 0.234 Uiso 1 1 calc R U . . .
H63C H 0.731047 0.352902 0.502397 0.234 Uiso 1 1 calc R U . . .
C126 C 0.5816(6) 0.3631(6) 0.5011(8) 0.166(5) Uani 0.741(14) 1 d D U P B 1
H12J H 0.570789 0.342177 0.468123 0.249 Uiso 0.741(14) 1 calc R U P B 1
H12K H 0.558861 0.348374 0.531884 0.249 Uiso 0.741(14) 1 calc R U P B 1
H12L H 0.612512 0.368330 0.513007 0.249 Uiso 0.741(14) 1 calc R U P B 1
C99 C 0.6268(5) 0.2492(6) 0.4535(5) 0.181(7) Uani 0.764(12) 1 d D U P A 1
H99A H 0.655235 0.248799 0.465369 0.271 Uiso 0.764(12) 1 calc R U P A 1
H99B H 0.599460 0.225138 0.474356 0.271 Uiso 0.764(12) 1 calc R U P A 1
H99C H 0.630584 0.280385 0.461131 0.271 Uiso 0.764(12) 1 calc R U P A 1
C104 C 0.8348(2) 0.3876(2) 0.2225(3) 0.0898(16) Uani 1 1 d . . . . .
H104 H 0.860959 0.418676 0.225319 0.108 Uiso 1 1 d R U . . .
C101 C 0.7755(3) 0.2913(3) 0.2342(3) 0.1005(19) Uani 1 1 d . . . . .
H101 H 0.754543 0.258303 0.238364 0.121 Uiso 1 1 calc R U . . .
C128 C 0.5455(5) 0.4074(8) 0.4576(7) 0.179(6) Uani 0.741(14) 1 d D U P B 1
H12M H 0.552601 0.439869 0.450956 0.269 Uiso 0.741(14) 1 calc R U P B 1
H12N H 0.517171 0.390941 0.481088 0.269 Uiso 0.741(14) 1 calc R U P B 1
H12O H 0.540069 0.390961 0.421476 0.269 Uiso 0.741(14) 1 calc R U P B 1
C127 C 0.5934(7) 0.4348(7) 0.5432(6) 0.179(6) Uani 0.741(14) 1 d D U P B 1
H12P H 0.624920 0.444066 0.557660 0.268 Uiso 0.741(14) 1 calc R U P B 1
H12Q H 0.569542 0.414099 0.570608 0.268 Uiso 0.741(14) 1 calc R U P B 1
H12R H 0.590775 0.463034 0.537205 0.268 Uiso 0.741(14) 1 calc R U P B 1
C98A C 0.5830(13) 0.2495(15) 0.4205(17) 0.149(8) Uani 0.236(12) 1 d D U P A 2
H98D H 0.600572 0.282201 0.433898 0.224 Uiso 0.236(12) 1 d R U P A 2
H98E H 0.569542 0.228181 0.452818 0.224 Uiso 0.236(12) 1 d R U P A 2
H98F H 0.557562 0.245641 0.395388 0.224 Uiso 0.236(12) 1 d R U P A 2
C129 C 0.5910(15) 0.2039(13) 0.3393(13) 0.162(10) Uani 0.236(12) 1 d D U P A 2
H12S H 0.589998 0.221770 0.306701 0.243 Uiso 0.236(12) 1 d R U P A 2
H12T H 0.558828 0.182220 0.352221 0.243 Uiso 0.236(12) 1 d R U P A 2
H12U H 0.606248 0.185760 0.328371 0.243 Uiso 0.236(12) 1 d R U P A 2
C99A C 0.6352(13) 0.2132(15) 0.4300(16) 0.142(8) Uani 0.236(12) 1 d D U P A 2
H99D H 0.650363 0.198966 0.408139 0.213 Uiso 0.236(12) 1 d R U P A 2
H99E H 0.607683 0.188316 0.449799 0.213 Uiso 0.236(12) 1 d R U P A 2
H99F H 0.657753 0.235306 0.457569 0.213 Uiso 0.236(12) 1 d R U P A 2
C130 C 0.5978(17) 0.3864(18) 0.5326(15) 0.164(9) Uani 0.259(14) 1 d D U P B 2
H13A H 0.631802 0.397920 0.531642 0.246 Uiso 0.259(14) 1 calc R U P B 2
H13B H 0.580430 0.352030 0.528286 0.246 Uiso 0.259(14) 1 calc R U P B 2
H13C H 0.589530 0.394923 0.568744 0.246 Uiso 0.259(14) 1 calc R U P B 2
C1A C 0.5580(16) 0.4309(17) 0.504(2) 0.180(8) Uani 0.259(14) 1 d D U P B 2
H1AA H 0.578580 0.461374 0.522469 0.270 Uiso 0.259(14) 1 d R U P B 2
H1AB H 0.533740 0.409864 0.531199 0.270 Uiso 0.259(14) 1 d R U P B 2
H1AC H 0.542810 0.435614 0.471409 0.270 Uiso 0.259(14) 1 d R U P B 2
C1B C 0.5533(14) 0.3682(14) 0.4448(16) 0.181(11) Uani 0.259(14) 1 d D U P B 2
H1BA H 0.533558 0.377428 0.423389 0.272 Uiso 0.259(14) 1 d R U P B 2
H1BB H 0.533198 0.339468 0.466249 0.272 Uiso 0.259(14) 1 d R U P B 2
H1BC H 0.573078 0.362388 0.418649 0.272 Uiso 0.259(14) 1 d R U P B 2
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
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_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
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O2 P2 C78 116.7(3) . . ?
O2 P2 C71 116.7(3) . . ?
O2 P2 C65 112.9(3) . . ?
C71 P2 C78 90.5(4) . . ?
C65 P2 C78 108.0(3) . . ?
C65 P2 C71 110.0(3) . . ?
O1 P1 C14 116.7(4) . . ?
O1 P1 C1 112.0(4) . . ?
O1 P1 C7 115.1(4) . . ?
C14 P1 C1 107.8(4) . . ?
C14 P1 C7 92.2(4) . . ?
C1 P1 C7 111.4(4) . . ?
C28 N1 C25 106.9(5) . . ?
C28 N1 C19 121.7(5) . . ?
C25 N1 C19 130.8(5) . . ?
C83 N4 C116 130.3(6) . . ?
C83 N4 C114 121.0(6) . . ?
C114 N4 C116 108.7(6) . . ?
C81 N3 C89 129.3(5) . . ?
C92 N3 C81 120.6(6) . . ?
C92 N3 C89 109.0(5) . . ?
C27 C28 N1 109.5(5) . . ?
C27 C28 C29 126.1(6) . . ?
C29 C28 N1 124.3(6) . . ?
C46 N2 C53 105.7(5) . . ?
C21 N2 C46 122.9(5) . . ?
C21 N2 C53 131.3(6) . . ?
C18 C17 C16 120.5(6) . . ?
C22 C17 C18 120.1(6) . . ?
C22 C17 C16 119.4(6) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.4(7) . . ?
C17 C18 H18 114.7 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 122.5 . . ?
C27 C26 C37 133.6(6) . . ?
C25 C26 C27 108.0(6) . . ?
C25 C26 C37 118.4(6) . . ?
C37 C38 C41 119.1(6) . . ?
C37 C38 C39 117.3(6) . . ?
C39 C38 C41 123.5(6) . . ?
C28 C27 C26 108.3(6) . . ?
C28 C27 C32 117.5(6) . . ?
C26 C27 C32 134.1(6) . . ?
C46 C45 B1 117.4(6) . . ?
C60 C45 C46 114.1(6) . . ?
C60 C45 B1 128.5(7) . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.9(7) . . ?
C76 C75 H75 119.1 . . ?
N2 C46 C45 124.9(6) . . ?
C47 C46 N2 111.0(6) . . ?
C47 C46 C45 123.9(6) . . ?
C26 C25 N1 107.3(5) . . ?
C40 C25 N1 132.5(6) . . ?
C40 C25 C26 120.0(6) . . ?
N3 C81 C82 116.3(6) . . ?
C80 C81 N3 120.3(6) . . ?
C80 C81 C82 123.4(6) . . ?
C18 C19 N1 119.8(6) . . ?
C18 C19 C20 122.6(6) . . ?
C20 C19 N1 117.5(5) . . ?
C17 C22 H22 113.5 . . ?
C17 C22 C21 121.8(6) . . ?
C21 C22 H22 121.7 . . ?
C81 C80 H80 119.8 . . ?
C81 C80 C79 119.3(7) . . ?
C79 C80 H80 118.8 . . ?
C117 C116 N4 133.9(7) . . ?
C117 C116 C115 118.6(7) . . ?
C115 C116 N4 107.4(7) . . ?
C75 C76 C79 122.5(6) . . ?
C77 C76 C75 117.0(6) . . ?
C77 C76 C79 120.5(6) . . ?
C74 C73 C78 119.4(6) . . ?
C74 C73 C72 130.5(7) . . ?
C78 C73 C72 110.0(7) . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.6(6) . . ?
C78 C77 H77 120.2 . . ?
C23 C16 C17 124.0(6) . . ?
C23 C16 C15 117.4(6) . . ?
C15 C16 C17 118.5(5) . . ?
C19 C20 C21 115.5(6) . . ?
C19 C20 B1 121.9(6) . . ?
C21 C20 B1 122.4(6) . . ?
C13 C14 P1 110.7(5) . . ?
C13 C14 C15 121.3(6) . . ?
C15 C14 P1 128.0(5) . . ?
C34 C33 C31 108.0(6) . . ?
C36 C33 C31 111.9(7) . . ?
C36 C33 C34 107.2(7) . . ?
C35 C33 C31 111.3(6) . . ?
C35 C33 C34 110.3(8) . . ?
C35 C33 C36 108.0(7) . . ?
N2 C21 C20 117.9(5) . . ?
C22 C21 N2 122.3(6) . . ?
C22 C21 C20 119.9(6) . . ?
N4 C83 C82 118.2(6) . . ?
C84 C83 N4 120.7(7) . . ?
C84 C83 C82 121.0(7) . . ?
C14 C13 C8 113.7(7) . . ?
C24 C13 C14 119.4(6) . . ?
C24 C13 C8 126.9(6) . . ?
C38 C41 C43 110.5(6) . . ?
C42 C41 C38 108.1(6) . . ?
C42 C41 C43 107.1(7) . . ?
C44 C41 C38 108.4(6) . . ?
C44 C41 C42 114.6(8) . . ?
C44 C41 C43 108.3(7) . . ?
C53 C52 H52 119.2 . . ?
C53 C52 C51 118.8(7) . . ?
C51 C52 H52 118.6 . . ?
C28 C29 C30 113.1(6) . . ?
C28 C29 B1 118.0(6) . . ?
C30 C29 B1 128.8(6) . . ?
C46 C47 C48 106.5(6) . . ?
C58 C47 C46 117.3(7) . . ?
C58 C47 C48 136.2(7) . . ?
C73 C78 P2 113.0(5) . . ?
C73 C78 C77 121.6(6) . . ?
C77 C78 P2 125.4(6) . . ?
C52 C53 N2 131.4(6) . . ?
C52 C53 C48 119.2(6) . . ?
C48 C53 N2 109.0(6) . . ?
C80 C79 C76 120.8(6) . . ?
C84 C79 C80 119.1(6) . . ?
C84 C79 C76 120.1(6) . . ?
C90 C89 N3 106.9(6) . . ?
C104 C89 N3 133.7(6) . . ?
C104 C89 C90 119.4(7) . . ?
C55 C54 C50 108.8(7) . . ?
C55 C54 C57 108.4(8) . . ?
C57 C54 C50 105.8(6) . . ?
C56 C54 C55 111.3(8) . . ?
C56 C54 C50 113.4(8) . . ?
C56 C54 C57 108.9(8) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C83 C84 C79 122.0(7) . . ?
C83 C84 H84 114.0 . . ?
C79 C84 H84 121.2 . . ?
C26 C37 H37 119.5 . . ?
C38 C37 C26 121.1(6) . . ?
C38 C37 H37 119.5 . . ?
C118 C119 C121 122.7(9) . . ?
C118 C119 C120 117.1(7) . . ?
C120 C119 C121 120.1(8) . . ?
C25 C40 H40 125.4 . . ?
C39 C40 C25 119.5(6) . . ?
C39 C40 H40 113.0 . . ?
C116 C117 H117 122.3 . . ?
C116 C117 C118 118.7(7) . . ?
C118 C117 H117 115.6 . . ?
C53 C48 C47 107.7(6) . . ?
C49 C48 C47 132.6(7) . . ?
C49 C48 C53 119.6(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 121.9(9) . . ?
C16 C23 H23 118.5 . . ?
C24 C23 C16 123.0(7) . . ?
C24 C23 H23 118.5 . . ?
C47 C58 H58 118.3 . . ?
C47 C58 C59 123.5(7) . . ?
C59 C58 H58 118.3 . . ?
C58 C59 C60 117.4(7) . . ?
C58 C59 C61 124.8(7) . . ?
C60 C59 C61 117.6(7) . . ?
C32 C31 C33 120.2(7) . . ?
C32 C31 C30 118.2(6) . . ?
C30 C31 C33 121.6(6) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C9 C8 C13 128.5(8) . . ?
C7 C8 C13 113.5(7) . . ?
C7 C8 C9 118.0(7) . . ?
C119 C118 C117 123.6(8) . . ?
C119 C118 H118 118.2 . . ?
C117 C118 H118 118.2 . . ?
C13 C24 H24 120.3 . . ?
C23 C24 C13 119.4(6) . . ?
C23 C24 H24 120.3 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(10) . . ?
C10 C9 H9 120.9 . . ?
C38 C39 H39 118.3 . . ?
C40 C39 C38 123.3(6) . . ?
C40 C39 H39 118.3 . . ?
C112 C111 C125 118.2(8) . . ?
C110 C111 C112 117.7(7) . . ?
C110 C111 C125 123.3(9) . . ?
C45 C60 H60 118.1 . . ?
C59 C60 C45 123.8(7) . . ?
C59 C60 H60 118.1 . . ?
C93 C94 H94 117.3 . . ?
C95 C94 H94 117.3 . . ?
C95 C94 C93 125.4(8) . . ?
C91 C90 C89 107.5(6) . . ?
C101 C90 C89 118.7(7) . . ?
C101 C90 C91 133.8(7) . . ?
C49 C50 C54 122.8(8) . . ?
C49 C50 C51 117.0(7) . . ?
C51 C50 C54 120.1(8) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.1(7) . . ?
C50 C49 H49 118.5 . . ?
C110 C109 B2 131.7(8) . . ?
C114 C109 C110 113.1(7) . . ?
C114 C109 B2 115.1(7) . . ?
C103 C102 C105 121.7(7) . . ?
C101 C102 C105 122.2(7) . . ?
C101 C102 C103 116.1(7) . . ?
N3 C92 C91 107.6(6) . . ?
C93 C92 N3 126.5(7) . . ?
C93 C92 C91 125.9(7) . . ?
C72 C71 P2 111.0(5) . . ?
C72 C71 C88 121.2(8) . . ?
C88 C71 P2 127.8(7) . . ?
C94 C93 B2 129.9(7) . . ?
C92 C93 C94 113.2(7) . . ?
C92 C93 B2 116.9(7) . . ?
C119 C121 C122 113.1(9) . . ?
C119 C121 C124 107.8(8) . . ?
C119 C121 C123 110.9(9) . . ?
C122 C121 C124 110.0(9) . . ?
C122 C121 C123 107.6(9) . . ?
C123 C121 C124 107.2(10) . . ?
C91 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C95 C96 C91 121.7(7) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 C111 117.9(8) . . ?
C113 C112 H112 121.0 . . ?
C29 C30 H30 117.8 . . ?
C31 C30 C29 124.4(6) . . ?
C31 C30 H30 117.8 . . ?
C72 C85 H85 121.1 . . ?
C86 C85 H85 121.1 . . ?
C86 C85 C72 117.7(9) . . ?
C102 C105 C106 109.1(7) . . ?
C102 C105 C107 109.3(6) . . ?
C108 C105 C102 114.0(7) . . ?
C108 C105 C106 107.8(7) . . ?
C108 C105 C107 108.5(8) . . ?
C107 C105 C106 108.0(7) . . ?
C111 C110 C109 127.2(9) . . ?
C111 C110 H110 116.4 . . ?
C109 C110 H110 116.4 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2 C1 P1 124.1(6) . . ?
C2 C1 C6 120.2(8) . . ?
C6 C1 P1 115.3(8) . . ?
C71 C72 C73 115.4(7) . . ?
C71 C72 C85 121.6(7) . . ?
C85 C72 C73 123.0(8) . . ?
C92 C91 C90 109.0(6) . . ?
C92 C91 C96 116.8(7) . . ?
C96 C91 C90 134.2(7) . . ?
N4 C114 C113 108.7(7) . . ?
C109 C114 N4 127.0(7) . . ?
C109 C114 C113 124.1(7) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 C52 122.2(8) . . ?
C50 C51 H51 118.9 . . ?
C95 C97 C100 112.0(8) . . ?
C95 C97 C99 106.2(8) . . ?
C95 C97 C98A 114.3(16) . . ?
C95 C97 C129 103.6(16) . . ?
C95 C97 C99A 114.3(15) . . ?
C98 C97 C95 111.0(7) . . ?
C98 C97 C100 108.6(9) . . ?
C98 C97 C99 113.8(9) . . ?
C99 C97 C100 105.1(9) . . ?
C129 C97 C98A 107.2(15) . . ?
C99A C97 C98A 108.6(14) . . ?
C99A C97 C129 108.4(15) . . ?
C81 C82 C83 115.0(6) . . ?
C81 C82 B2 123.7(7) . . ?
C83 C82 B2 121.2(7) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(11) . . ?
C4 C3 H3 120.9 . . ?
C71 C88 H88 121.3 . . ?
C87 C88 C71 117.3(10) . . ?
C87 C88 H88 121.3 . . ?
C112 C113 C114 119.8(8) . . ?
C112 C113 C115 133.0(8) . . ?
C114 C113 C115 106.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 C7 P1 109.5(6) . . ?
C12 C7 P1 130.7(9) . . ?
C12 C7 C8 119.5(9) . . ?
C116 C115 C113 108.2(7) . . ?
C120 C115 C116 120.1(8) . . ?
C120 C115 C113 131.5(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C88 C87 H87 118.5 . . ?
C88 C87 C86 123.1(10) . . ?
C86 C87 H87 118.5 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C94 C95 C97 121.2(8) . . ?
C96 C95 C94 116.9(7) . . ?
C96 C95 C97 121.9(8) . . ?
C85 C86 C87 119.0(9) . . ?
C85 C86 H86 120.5 . . ?
C87 C86 H86 120.5 . . ?
C62 C61 C59 108.1(8) . . ?
C64 C61 C59 107.7(7) . . ?
C64 C61 C62 111.7(10) . . ?
C63 C61 C59 111.2(7) . . ?
C63 C61 C62 104.4(9) . . ?
C63 C61 C64 113.7(11) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(11) . . ?
C5 C4 H4 120.1 . . ?
C102 C103 H103 118.9 . . ?
C104 C103 C102 122.2(7) . . ?
C104 C103 H103 118.9 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.4(12) . . ?
C5 C6 H6 120.8 . . ?
C119 C120 H120 119.3 . . ?
C115 C120 C119 121.5(7) . . ?
C115 C120 H120 119.3 . . ?
C45 B1 C20 114.2(6) . . ?
C29 B1 C45 130.6(7) . . ?
C29 B1 C20 115.1(6) . . ?
C9 C10 H10 117.2 . . ?
C11 C10 C9 125.5(10) . . ?
C11 C10 H10 117.2 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C105 C108 H10D 109.5 . . ?
C105 C108 H10E 109.5 . . ?
C105 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
C105 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C121 C124 H12D 109.5 . . ?
C121 C124 H12E 109.5 . . ?
C121 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C111 C125 C127 106.6(10) . . ?
C111 C125 C1B 101.8(17) . . ?
C126 C125 C111 107.9(10) . . ?
C126 C125 C128 118.2(11) . . ?
C126 C125 C127 105.5(10) . . ?
C128 C125 C111 109.8(9) . . ?
C128 C125 C127 108.2(10) . . ?
C130 C125 C111 106(2) . . ?
C130 C125 C1A 114.2(17) . . ?
C130 C125 C1B 107.7(17) . . ?
C1A C125 C111 119(2) . . ?
C1A C125 C1B 106.4(16) . . ?
C121 C123 H12G 109.4 . . ?
C121 C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.4 . . ?
H12H C123 H12I 109.5 . . ?
C10 C11 H11 122.6 . . ?
C10 C11 C12 114.9(9) . . ?
C12 C11 H11 122.6 . . ?
C7 C12 C11 123.9(12) . . ?
C7 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C70 H70 120.0 . . ?
C65 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C65 P2 121.9(4) . . ?
C66 C65 P2 118.1(4) . . ?
C66 C65 C70 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(11) . . ?
C6 C5 H5 119.3 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C93 B2 C109 128.1(7) . . ?
C82 B2 C109 117.1(7) . . ?
C82 B2 C93 114.7(7) . . ?
C97 C100 H10J 109.5 . . ?
C97 C100 H10K 109.5 . . ?
C97 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
C125 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C89 C104 C103 120.0(6) . . ?
C89 C104 H104 123.8 . . ?
C103 C104 H104 114.4 . . ?
C90 C101 H101 118.4 . . ?
C102 C101 C90 123.3(7) . . ?
C102 C101 H101 118.4 . . ?
C125 C128 H12M 109.5 . . ?
C125 C128 H12N 109.5 . . ?
C125 C128 H12O 109.5 . . ?
H12M C128 H12N 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C125 C127 H12P 109.5 . . ?
C125 C127 H12Q 109.5 . . ?
C125 C127 H12R 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C97 C98A H98D 107.8 . . ?
C97 C98A H98E 109.4 . . ?
C97 C98A H98F 111.2 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.4 . . ?
C97 C129 H12S 109.8 . . ?
C97 C129 H12T 108.1 . . ?
C97 C129 H12U 110.5 . . ?
H12S C129 H12T 109.4 . . ?
H12S C129 H12U 109.5 . . ?
H12T C129 H12U 109.5 . . ?
C97 C99A H99D 108.4 . . ?
C97 C99A H99E 109.0 . . ?
C97 C99A H99F 111.1 . . ?
H99D C99A H99E 109.4 . . ?
H99D C99A H99F 109.4 . . ?
H99E C99A H99F 109.5 . . ?
C125 C130 H13A 109.5 . . ?
C125 C130 H13B 109.5 . . ?
C125 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C125 C1A H1AA 110.9 . . ?
C125 C1A H1AB 108.2 . . ?
C125 C1A H1AC 109.2 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.4 . . ?
C125 C1B H1BA 110.1 . . ?
C125 C1B H1BB 108.8 . . ?
C125 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
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
P2 O2 1.492(5) . ?
P2 C78 1.821(7) . ?
P2 C71 1.802(8) . ?
P2 C65 1.777(5) . ?
P1 O1 1.472(7) . ?
P1 C14 1.772(7) . ?
P1 C1 1.801(9) . ?
P1 C7 1.807(9) . ?
N1 C28 1.416(8) . ?
N1 C25 1.421(8) . ?
N1 C19 1.426(8) . ?
N4 C116 1.427(10) . ?
N4 C83 1.400(9) . ?
N4 C114 1.406(9) . ?
N3 C81 1.414(8) . ?
N3 C89 1.434(9) . ?
N3 C92 1.407(9) . ?
C28 C27 1.365(9) . ?
C28 C29 1.382(9) . ?
N2 C46 1.405(8) . ?
N2 C21 1.390(8) . ?
N2 C53 1.416(9) . ?
C17 C18 1.374(9) . ?
C17 C22 1.368(9) . ?
C17 C16 1.505(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.371(9) . ?
C74 C73 1.358(11) . ?
C18 H18 0.9502 . ?
C18 C19 1.373(9) . ?
C26 C27 1.413(9) . ?
C26 C25 1.412(9) . ?
C26 C37 1.431(10) . ?
C38 C41 1.527(10) . ?
C38 C37 1.382(9) . ?
C38 C39 1.406(10) . ?
C27 C32 1.413(9) . ?
C45 C46 1.416(10) . ?
C45 C60 1.413(10) . ?
C45 B1 1.541(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.413(9) . ?
C46 C47 1.389(9) . ?
C25 C40 1.389(9) . ?
C81 C80 1.394(9) . ?
C81 C82 1.429(10) . ?
C19 C20 1.417(9) . ?
C22 H22 0.9497 . ?
C22 C21 1.380(9) . ?
C80 H80 0.9501 . ?
C80 C79 1.412(9) . ?
C116 C117 1.368(11) . ?
C116 C115 1.411(10) . ?
C76 C77 1.390(10) . ?
C76 C79 1.459(9) . ?
C73 C78 1.366(10) . ?
C73 C72 1.523(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.402(10) . ?
C16 C23 1.390(9) . ?
C16 C15 1.418(9) . ?
C20 C21 1.451(9) . ?
C20 B1 1.553(10) . ?
C14 C13 1.387(10) . ?
C14 C15 1.389(9) . ?
C33 C31 1.537(9) . ?
C33 C34 1.536(13) . ?
C33 C36 1.533(12) . ?
C33 C35 1.522(12) . ?
C83 C84 1.388(10) . ?
C83 C82 1.447(10) . ?
C13 C8 1.467(10) . ?
C13 C24 1.382(10) . ?
C41 C42 1.524(12) . ?
C41 C44 1.503(12) . ?
C41 C43 1.560(11) . ?
C52 H52 0.9499 . ?
C52 C53 1.405(11) . ?
C52 C51 1.415(10) . ?
C29 C30 1.408(9) . ?
C29 B1 1.522(11) . ?
C47 C48 1.426(11) . ?
C47 C58 1.368(10) . ?
C53 C48 1.408(10) . ?
C79 C84 1.389(10) . ?
C89 C90 1.431(10) . ?
C89 C104 1.356(10) . ?
C54 C55 1.540(14) . ?
C54 C50 1.559(11) . ?
C54 C57 1.550(12) . ?
C54 C56 1.456(14) . ?
C32 H32 0.9500 . ?
C32 C31 1.375(10) . ?
C84 H84 0.9502 . ?
C37 H37 0.9500 . ?
C119 C118 1.333(11) . ?
C119 C121 1.501(12) . ?
C119 C120 1.401(12) . ?
C40 H40 0.9499 . ?
C40 C39 1.359(10) . ?
C117 H117 0.9503 . ?
C117 C118 1.424(11) . ?
C48 C49 1.399(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(12) . ?
C2 C3 1.366(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(12) . ?
C59 C60 1.387(10) . ?
C59 C61 1.552(11) . ?
C31 C30 1.391(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C8 C9 1.401(12) . ?
C8 C7 1.393(12) . ?
C118 H118 0.9500 . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.376(14) . ?
C39 H39 0.9500 . ?
C111 C112 1.475(14) . ?
C111 C110 1.331(12) . ?
C111 C125 1.538(13) . ?
C60 H60 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.428(11) . ?
C94 C95 1.402(12) . ?
C90 C91 1.422(10) . ?
C90 C101 1.385(11) . ?
C50 C49 1.367(12) . ?
C50 C51 1.412(11) . ?
C49 H49 0.9500 . ?
C109 C110 1.409(11) . ?
C109 C114 1.388(11) . ?
C109 B2 1.530(12) . ?
C102 C105 1.511(11) . ?
C102 C103 1.419(10) . ?
C102 C101 1.372(11) . ?
C92 C93 1.365(10) . ?
C92 C91 1.412(10) . ?
C71 C72 1.354(11) . ?
C71 C88 1.396(11) . ?
C93 B2 1.522(13) . ?
C121 C122 1.532(16) . ?
C121 C124 1.611(14) . ?
C121 C123 1.563(15) . ?
C96 H96 0.9500 . ?
C96 C91 1.414(10) . ?
C96 C95 1.382(11) . ?
C112 H112 0.9500 . ?
C112 C113 1.371(11) . ?
C30 H30 0.9500 . ?
C85 H85 0.9500 . ?
C85 C72 1.436(11) . ?
C85 C86 1.370(12) . ?
C105 C106 1.566(12) . ?
C105 C108 1.489(13) . ?
C105 C107 1.525(12) . ?
C110 H110 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C1 C6 1.415(13) . ?
C114 C113 1.415(11) . ?
C51 H51 0.9500 . ?
C97 C95 1.506(11) . ?
C97 C98 1.494(12) . ?
C97 C100 1.586(14) . ?
C97 C99 1.564(13) . ?
C97 C98A 1.573(19) . ?
C97 C129 1.57(2) . ?
C97 C99A 1.543(18) . ?
C82 B2 1.517(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(16) . ?
C88 H88 0.9500 . ?
C88 C87 1.369(15) . ?
C113 C115 1.452(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C7 C12 1.364(12) . ?
C115 C120 1.383(11) . ?
C15 H15 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.417(16) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C86 H86 0.9500 . ?
C61 C62 1.552(15) . ?
C61 C64 1.500(16) . ?
C61 C63 1.471(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(19) . ?
C103 H103 0.9500 . ?
C103 C104 1.395(10) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.355(18) . ?
C120 H120 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.339(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C125 C126 1.457(15) . ?
C125 C128 1.461(15) . ?
C125 C127 1.556(15) . ?
C125 C130 1.47(2) . ?
C125 C1A 1.49(2) . ?
C125 C1B 1.55(2) . ?
C123 H12G 0.9805 . ?
C123 H12H 0.9795 . ?
C123 H12I 0.9798 . ?
C11 H11 0.9500 . ?
C11 C12 1.378(17) . ?
C12 H12 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C70 H70 0.9500 . ?
C70 C65 1.3900 . ?
C70 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C5 H5 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C104 H104 0.9498 . ?
C101 H101 0.9500 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C98A H98D 0.9799 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9801 . ?
C129 H12S 0.9801 . ?
C129 H12T 0.9801 . ?
C129 H12U 0.9795 . ?
C99A H99D 0.9802 . ?
C99A H99E 0.9801 . ?
C99A H99F 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C1A H1AA 0.9796 . ?
C1A H1AB 0.9801 . ?
C1A H1AC 0.9801 . ?
C1B H1BA 0.9804 . ?
C1B H1BB 0.9797 . ?
C1B H1BC 0.9800 . ?
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
P2 C71 C72 C73 2.6(8) . . . . ?
P2 C71 C72 C85 -179.2(6) . . . . ?
P2 C71 C88 C87 179.1(7) . . . . ?
P2 C65 C66 C67 -176.9(5) . . . . ?
P1 C14 C13 C8 -3.5(7) . . . . ?
P1 C14 C13 C24 175.9(5) . . . . ?
P1 C14 C15 C16 179.9(5) . . . . ?
P1 C1 C6 C5 -177.6(10) . . . . ?
P1 C7 C12 C11 175.4(11) . . . . ?
N1 C28 C27 C26 -0.1(7) . . . . ?
N1 C28 C27 C32 179.3(6) . . . . ?
N1 C28 C29 C30 177.8(6) . . . . ?
N1 C28 C29 B1 0.3(10) . . . . ?
N1 C25 C40 C39 179.7(7) . . . . ?
N1 C19 C20 C21 178.3(5) . . . . ?
N1 C19 C20 B1 -6.8(8) . . . . ?
O2 P2 C78 C73 -119.1(5) . . . . ?
O2 P2 C78 C77 62.3(7) . . . . ?
O2 P2 C71 C72 118.2(5) . . . . ?
O2 P2 C71 C88 -62.5(8) . . . . ?
O2 P2 C65 C70 160.2(5) . . . . ?
O2 P2 C65 C66 -23.0(5) . . . . ?
N4 C116 C117 C118 173.2(8) . . . . ?
N4 C116 C115 C113 -3.3(8) . . . . ?
N4 C116 C115 C120 -179.0(7) . . . . ?
N4 C83 C84 C79 -175.2(6) . . . . ?
N4 C83 C82 C81 176.6(6) . . . . ?
N4 C83 C82 B2 -0.1(10) . . . . ?
N4 C114 C113 C112 175.4(7) . . . . ?
N4 C114 C113 C115 1.7(8) . . . . ?
O1 P1 C14 C13 -114.2(5) . . . . ?
O1 P1 C14 C15 66.5(8) . . . . ?
O1 P1 C1 C2 -144.9(7) . . . . ?
O1 P1 C1 C6 27.5(8) . . . . ?
O1 P1 C7 C8 115.0(6) . . . . ?
O1 P1 C7 C12 -57.5(12) . . . . ?
N3 C81 C80 C79 -178.6(6) . . . . ?
N3 C81 C82 C83 178.9(6) . . . . ?
N3 C81 C82 B2 -4.5(9) . . . . ?
N3 C89 C90 C91 -2.8(7) . . . . ?
N3 C89 C90 C101 175.6(6) . . . . ?
N3 C89 C104 C103 -177.4(7) . . . . ?
N3 C92 C93 C94 -179.2(7) . . . . ?
N3 C92 C93 B2 3.5(11) . . . . ?
N3 C92 C91 C90 -0.7(8) . . . . ?
N3 C92 C91 C96 -179.8(6) . . . . ?
C28 N1 C25 C26 1.1(7) . . . . ?
C28 N1 C25 C40 -173.3(7) . . . . ?
C28 N1 C19 C18 -167.5(6) . . . . ?
C28 N1 C19 C20 13.7(8) . . . . ?
C28 C27 C32 C31 2.4(10) . . . . ?
C28 C29 C30 C31 4.5(10) . . . . ?
C28 C29 B1 C45 -177.2(7) . . . . ?
C28 C29 B1 C20 6.1(9) . . . . ?
N2 C46 C47 C48 2.1(8) . . . . ?
N2 C46 C47 C58 -175.9(6) . . . . ?
N2 C53 C48 C47 -0.5(8) . . . . ?
N2 C53 C48 C49 177.7(6) . . . . ?
C17 C18 C19 N1 179.0(6) . . . . ?
C17 C18 C19 C20 -2.2(9) . . . . ?
C17 C22 C21 N2 -178.4(5) . . . . ?
C17 C22 C21 C20 0.9(9) . . . . ?
C17 C16 C23 C24 176.6(6) . . . . ?
C17 C16 C15 C14 -175.6(6) . . . . ?
C74 C75 C76 C77 0.9(9) . . . . ?
C74 C75 C76 C79 177.6(6) . . . . ?
C74 C73 C78 P2 177.6(5) . . . . ?
C74 C73 C78 C77 -3.8(10) . . . . ?
C74 C73 C72 C71 -179.0(7) . . . . ?
C74 C73 C72 C85 2.8(11) . . . . ?
C18 C17 C22 C21 -3.6(9) . . . . ?
C18 C17 C16 C23 -145.4(6) . . . . ?
C18 C17 C16 C15 32.1(8) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C18 C19 C20 B1 174.5(6) . . . . ?
C26 C27 C32 C31 -178.4(7) . . . . ?
C26 C25 C40 C39 5.9(10) . . . . ?
C27 C28 C29 C30 -5.1(10) . . . . ?
C27 C28 C29 B1 177.4(7) . . . . ?
C27 C26 C25 N1 -1.2(7) . . . . ?
C27 C26 C25 C40 174.1(6) . . . . ?
C27 C26 C37 C38 -179.4(7) . . . . ?
C27 C32 C31 C33 176.8(6) . . . . ?
C27 C32 C31 C30 -2.9(10) . . . . ?
C45 C46 C47 C48 177.4(7) . . . . ?
C45 C46 C47 C58 -0.6(11) . . . . ?
C75 C74 C73 C78 4.0(10) . . . . ?
C75 C74 C73 C72 -178.8(6) . . . . ?
C75 C76 C77 C78 -0.6(9) . . . . ?
C75 C76 C79 C80 30.0(9) . . . . ?
C75 C76 C79 C84 -151.0(6) . . . . ?
C46 N2 C21 C22 175.1(6) . . . . ?
C46 N2 C21 C20 -4.2(8) . . . . ?
C46 N2 C53 C52 174.1(7) . . . . ?
C46 N2 C53 C48 1.7(7) . . . . ?
C46 C45 C60 C59 1.7(11) . . . . ?
C46 C45 B1 C20 4.2(9) . . . . ?
C46 C45 B1 C29 -172.5(7) . . . . ?
C46 C47 C48 C53 -0.9(8) . . . . ?
C46 C47 C48 C49 -178.8(8) . . . . ?
C46 C47 C58 C59 0.8(11) . . . . ?
C25 N1 C28 C27 -0.7(7) . . . . ?
C25 N1 C28 C29 176.8(6) . . . . ?
C25 N1 C19 C18 2.7(9) . . . . ?
C25 N1 C19 C20 -176.1(6) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
C25 C26 C27 C32 -178.5(7) . . . . ?
C25 C26 C37 C38 -1.7(10) . . . . ?
C25 C40 C39 C38 -1.8(11) . . . . ?
C81 N3 C89 C90 -165.2(6) . . . . ?
C81 N3 C89 C104 17.9(12) . . . . ?
C81 N3 C92 C93 -12.9(10) . . . . ?
C81 N3 C92 C91 167.8(6) . . . . ?
C81 C80 C79 C76 179.1(6) . . . . ?
C81 C80 C79 C84 0.1(9) . . . . ?
C81 C82 B2 C109 179.1(6) . . . . ?
C81 C82 B2 C93 -3.9(10) . . . . ?
C19 N1 C28 C27 171.6(6) . . . . ?
C19 N1 C28 C29 -10.9(9) . . . . ?
C19 N1 C25 C26 -170.2(6) . . . . ?
C19 N1 C25 C40 15.4(11) . . . . ?
C19 C20 C21 N2 -179.6(5) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C19 C20 B1 C45 179.9(6) . . . . ?
C19 C20 B1 C29 -2.8(9) . . . . ?
C22 C17 C18 C19 4.2(9) . . . . ?
C22 C17 C16 C23 32.4(9) . . . . ?
C22 C17 C16 C15 -150.1(6) . . . . ?
C80 C81 C82 C83 -1.0(9) . . . . ?
C80 C81 C82 B2 175.6(7) . . . . ?
C80 C79 C84 C83 -1.7(10) . . . . ?
C116 N4 C83 C84 4.7(11) . . . . ?
C116 N4 C83 C82 -172.5(7) . . . . ?
C116 N4 C114 C109 171.2(7) . . . . ?
C116 N4 C114 C113 -3.8(8) . . . . ?
C116 C117 C118 C119 7.7(12) . . . . ?
C116 C115 C120 C119 3.5(12) . . . . ?
C76 C77 C78 P2 -179.4(5) . . . . ?
C76 C77 C78 C73 2.1(10) . . . . ?
C76 C79 C84 C83 179.3(6) . . . . ?
C73 C74 C75 C76 -2.7(10) . . . . ?
C77 C76 C79 C80 -153.5(6) . . . . ?
C77 C76 C79 C84 25.6(9) . . . . ?
C16 C17 C18 C19 -178.0(5) . . . . ?
C16 C17 C22 C21 178.6(5) . . . . ?
C16 C23 C24 C13 -3.0(10) . . . . ?
C14 P1 C1 C2 -15.1(8) . . . . ?
C14 P1 C1 C6 157.2(7) . . . . ?
C14 P1 C7 C8 -6.0(7) . . . . ?
C14 P1 C7 C12 -178.5(11) . . . . ?
C14 C13 C8 C9 -179.5(8) . . . . ?
C14 C13 C8 C7 -1.1(9) . . . . ?
C14 C13 C24 C23 5.8(10) . . . . ?
C33 C31 C30 C29 179.5(7) . . . . ?
C21 N2 C46 C45 3.3(10) . . . . ?
C21 N2 C46 C47 178.6(5) . . . . ?
C21 N2 C53 C52 -6.9(12) . . . . ?
C21 N2 C53 C48 -179.3(6) . . . . ?
C21 C20 B1 C45 -5.6(9) . . . . ?
C21 C20 B1 C29 171.7(6) . . . . ?
C83 N4 C116 C117 5.4(13) . . . . ?
C83 N4 C116 C115 -176.9(7) . . . . ?
C83 N4 C114 C109 -7.5(11) . . . . ?
C83 N4 C114 C113 177.4(6) . . . . ?
C83 C82 B2 C109 -4.6(10) . . . . ?
C83 C82 B2 C93 172.5(6) . . . . ?
C13 C14 C15 C16 0.8(10) . . . . ?
C13 C8 C9 C10 178.0(9) . . . . ?
C13 C8 C7 P1 5.1(9) . . . . ?
C13 C8 C7 C12 178.5(9) . . . . ?
C41 C38 C37 C26 -178.1(6) . . . . ?
C41 C38 C39 C40 179.9(7) . . . . ?
C52 C53 C48 C47 -174.0(6) . . . . ?
C52 C53 C48 C49 4.2(10) . . . . ?
C29 C28 C27 C26 -177.5(6) . . . . ?
C29 C28 C27 C32 1.9(10) . . . . ?
C47 C48 C49 C50 172.7(8) . . . . ?
C47 C58 C59 C60 0.2(12) . . . . ?
C47 C58 C59 C61 176.2(7) . . . . ?
C78 P2 C71 C72 -2.2(6) . . . . ?
C78 P2 C71 C88 177.1(7) . . . . ?
C78 P2 C65 C70 -69.4(5) . . . . ?
C78 P2 C65 C66 107.5(5) . . . . ?
C78 C73 C72 C71 -1.6(8) . . . . ?
C78 C73 C72 C85 -179.8(6) . . . . ?
C53 N2 C46 C45 -177.6(7) . . . . ?
C53 N2 C46 C47 -2.3(7) . . . . ?
C53 N2 C21 C22 -3.7(9) . . . . ?
C53 N2 C21 C20 177.0(6) . . . . ?
C53 C52 C51 C50 -0.4(10) . . . . ?
C53 C48 C49 C50 -5.0(12) . . . . ?
C79 C76 C77 C78 -177.4(6) . . . . ?
C89 N3 C81 C80 -1.2(10) . . . . ?
C89 N3 C81 C82 178.9(6) . . . . ?
C89 N3 C92 C93 178.3(7) . . . . ?
C89 N3 C92 C91 -1.1(7) . . . . ?
C89 C90 C91 C92 2.2(8) . . . . ?
C89 C90 C91 C96 -178.9(8) . . . . ?
C89 C90 C101 C102 4.1(11) . . . . ?
C54 C50 C49 C48 -173.2(7) . . . . ?
C54 C50 C51 C52 176.0(7) . . . . ?
C32 C31 C30 C29 -0.8(11) . . . . ?
C84 C83 C82 C81 -0.6(9) . . . . ?
C84 C83 C82 B2 -177.3(7) . . . . ?
C37 C26 C27 C28 178.6(7) . . . . ?
C37 C26 C27 C32 -0.6(14) . . . . ?
C37 C26 C25 N1 -179.4(6) . . . . ?
C37 C26 C25 C40 -4.1(10) . . . . ?
C37 C38 C41 C42 -62.7(9) . . . . ?
C37 C38 C41 C44 62.0(9) . . . . ?
C37 C38 C41 C43 -179.5(7) . . . . ?
C37 C38 C39 C40 -3.9(10) . . . . ?
C117 C116 C115 C113 174.8(7) . . . . ?
C117 C116 C115 C120 -0.9(11) . . . . ?
C48 C47 C58 C59 -176.4(8) . . . . ?
C2 C1 C6 C5 -4.9(16) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C23 C16 C15 C14 2.1(9) . . . . ?
C58 C47 C48 C53 176.5(8) . . . . ?
C58 C47 C48 C49 -1.4(15) . . . . ?
C58 C59 C60 C45 -1.6(12) . . . . ?
C58 C59 C61 C62 15.5(13) . . . . ?
C58 C59 C61 C64 -105.3(11) . . . . ?
C58 C59 C61 C63 129.5(10) . . . . ?
C55 C54 C50 C49 -138.9(8) . . . . ?
C55 C54 C50 C51 45.2(9) . . . . ?
C8 C13 C24 C23 -174.8(6) . . . . ?
C8 C9 C10 C11 3.4(19) . . . . ?
C8 C7 C12 C11 3.5(18) . . . . ?
C118 C119 C121 C122 -16.9(13) . . . . ?
C118 C119 C121 C124 104.9(11) . . . . ?
C118 C119 C121 C123 -137.9(10) . . . . ?
C118 C119 C120 C115 -0.5(12) . . . . ?
C24 C13 C8 C9 1.1(12) . . . . ?
C24 C13 C8 C7 179.5(7) . . . . ?
C9 C8 C7 P1 -176.4(7) . . . . ?
C9 C8 C7 C12 -2.9(13) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C39 C38 C41 C42 113.4(8) . . . . ?
C39 C38 C41 C44 -121.9(8) . . . . ?
C39 C38 C41 C43 -3.4(10) . . . . ?
C39 C38 C37 C26 5.6(10) . . . . ?
C111 C112 C113 C114 1.2(12) . . . . ?
C111 C112 C113 C115 172.9(8) . . . . ?
C60 C45 C46 N2 174.1(6) . . . . ?
C60 C45 C46 C47 -0.6(10) . . . . ?
C60 C45 B1 C20 -172.8(7) . . . . ?
C60 C45 B1 C29 10.5(13) . . . . ?
C60 C59 C61 C62 -168.6(10) . . . . ?
C60 C59 C61 C64 70.6(11) . . . . ?
C60 C59 C61 C63 -54.6(11) . . . . ?
C94 C93 B2 C109 4.5(14) . . . . ?
C94 C93 B2 C82 -172.2(7) . . . . ?
C90 C89 C104 C103 6.0(10) . . . . ?
C49 C50 C51 C52 -0.1(10) . . . . ?
C109 C114 C113 C112 0.1(12) . . . . ?
C109 C114 C113 C115 -173.5(7) . . . . ?
C102 C103 C104 C89 -2.1(10) . . . . ?
C92 N3 C81 C80 -167.5(6) . . . . ?
C92 N3 C81 C82 12.6(9) . . . . ?
C92 N3 C89 C90 2.4(7) . . . . ?
C92 N3 C89 C104 -174.5(7) . . . . ?
C92 C93 B2 C109 -178.8(7) . . . . ?
C92 C93 B2 C82 4.5(10) . . . . ?
C71 P2 C78 C73 1.3(5) . . . . ?
C71 P2 C78 C77 -177.3(6) . . . . ?
C71 P2 C65 C70 28.0(6) . . . . ?
C71 P2 C65 C66 -155.2(5) . . . . ?
C71 C88 C87 C86 0.3(14) . . . . ?
C93 C94 C95 C96 -2.7(12) . . . . ?
C93 C94 C95 C97 176.6(7) . . . . ?
C93 C92 C91 C90 180.0(7) . . . . ?
C93 C92 C91 C96 0.9(11) . . . . ?
C121 C119 C118 C117 178.7(8) . . . . ?
C121 C119 C120 C115 175.7(8) . . . . ?
C112 C111 C110 C109 2.2(14) . . . . ?
C112 C111 C125 C126 -169.3(11) . . . . ?
C112 C111 C125 C128 60.6(14) . . . . ?
C112 C111 C125 C127 -56.4(13) . . . . ?
C112 C111 C125 C130 -127(2) . . . . ?
C112 C111 C125 C1A 4(3) . . . . ?
C112 C111 C125 C1B 120(2) . . . . ?
C112 C113 C115 C116 -171.4(8) . . . . ?
C112 C113 C115 C120 3.6(15) . . . . ?
C30 C29 B1 C45 5.8(13) . . . . ?
C30 C29 B1 C20 -171.0(7) . . . . ?
C105 C102 C103 C104 177.2(7) . . . . ?
C105 C102 C101 C90 -178.3(7) . . . . ?
C110 C111 C112 C113 -2.3(13) . . . . ?
C110 C111 C125 C126 21.5(15) . . . . ?
C110 C111 C125 C128 -108.6(14) . . . . ?
C110 C111 C125 C127 134.3(12) . . . . ?
C110 C111 C125 C130 64(2) . . . . ?
C110 C111 C125 C1A -166(2) . . . . ?
C110 C111 C125 C1B -49(2) . . . . ?
C110 C109 C114 N4 -174.7(7) . . . . ?
C110 C109 C114 C113 -0.4(11) . . . . ?
C110 C109 B2 C93 3.3(14) . . . . ?
C110 C109 B2 C82 179.9(8) . . . . ?
C57 C54 C50 C49 104.9(9) . . . . ?
C57 C54 C50 C51 -71.0(10) . . . . ?
C1 P1 C14 C13 118.7(5) . . . . ?
C1 P1 C14 C15 -60.5(7) . . . . ?
C1 P1 C7 C8 -116.1(7) . . . . ?
C1 P1 C7 C12 71.4(11) . . . . ?
C1 C2 C3 C4 -1.2(14) . . . . ?
C1 C6 C5 C4 4(2) . . . . ?
C72 C73 C78 P2 -0.2(7) . . . . ?
C72 C73 C78 C77 178.5(6) . . . . ?
C72 C71 C88 C87 -1.7(12) . . . . ?
C72 C85 C86 C87 -1.6(13) . . . . ?
C91 C90 C101 C102 -178.1(7) . . . . ?
C91 C92 C93 C94 0.0(11) . . . . ?
C91 C92 C93 B2 -177.3(7) . . . . ?
C91 C96 C95 C94 3.5(11) . . . . ?
C91 C96 C95 C97 -175.9(7) . . . . ?
C114 N4 C116 C117 -173.2(8) . . . . ?
C114 N4 C116 C115 4.4(8) . . . . ?
C114 N4 C83 C84 -176.9(6) . . . . ?
C114 N4 C83 C82 5.9(9) . . . . ?
C114 C109 C110 C111 -0.9(13) . . . . ?
C114 C109 B2 C93 -173.2(8) . . . . ?
C114 C109 B2 C82 3.5(10) . . . . ?
C114 C113 C115 C116 1.0(8) . . . . ?
C114 C113 C115 C120 176.0(8) . . . . ?
C51 C52 C53 N2 -173.5(7) . . . . ?
C51 C52 C53 C48 -1.7(9) . . . . ?
C51 C50 C49 C48 2.8(11) . . . . ?
C82 C81 C80 C79 1.3(10) . . . . ?
C82 C83 C84 C79 2.0(10) . . . . ?
C3 C2 C1 P1 175.8(7) . . . . ?
C3 C2 C1 C6 3.7(13) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C88 C71 C72 C73 -176.8(6) . . . . ?
C88 C71 C72 C85 1.5(11) . . . . ?
C88 C87 C86 C85 1.4(16) . . . . ?
C113 C115 C120 C119 -171.0(8) . . . . ?
C7 P1 C14 C13 5.4(6) . . . . ?
C7 P1 C14 C15 -173.8(7) . . . . ?
C7 P1 C1 C2 84.6(8) . . . . ?
C7 P1 C1 C6 -103.0(8) . . . . ?
C7 C8 C9 C10 -0.3(13) . . . . ?
C115 C116 C117 C118 -4.3(11) . . . . ?
C15 C16 C23 C24 -0.9(9) . . . . ?
C15 C14 C13 C8 175.8(6) . . . . ?
C15 C14 C13 C24 -4.8(10) . . . . ?
C34 C33 C31 C32 -62.1(9) . . . . ?
C34 C33 C31 C30 117.6(9) . . . . ?
C36 C33 C31 C32 -179.9(7) . . . . ?
C36 C33 C31 C30 -0.2(10) . . . . ?
C95 C94 C93 C92 1.0(11) . . . . ?
C95 C94 C93 B2 177.8(8) . . . . ?
C95 C96 C91 C90 178.5(8) . . . . ?
C95 C96 C91 C92 -2.7(11) . . . . ?
C86 C85 C72 C73 178.3(7) . . . . ?
C86 C85 C72 C71 0.2(11) . . . . ?
C61 C59 C60 C45 -177.8(7) . . . . ?
C103 C102 C105 C106 -121.1(8) . . . . ?
C103 C102 C105 C108 -0.6(11) . . . . ?
C103 C102 C105 C107 121.0(8) . . . . ?
C103 C102 C101 C90 -0.1(11) . . . . ?
C120 C119 C118 C117 -5.1(12) . . . . ?
C120 C119 C121 C122 167.0(9) . . . . ?
C120 C119 C121 C124 -71.1(12) . . . . ?
C120 C119 C121 C123 46.0(12) . . . . ?
B1 C45 C46 N2 -3.3(10) . . . . ?
B1 C45 C46 C47 -178.0(6) . . . . ?
B1 C45 C60 C59 178.8(8) . . . . ?
B1 C20 C21 N2 5.6(8) . . . . ?
B1 C20 C21 C22 -173.8(6) . . . . ?
B1 C29 C30 C31 -178.4(7) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C35 C33 C31 C32 59.1(10) . . . . ?
C35 C33 C31 C30 -121.2(9) . . . . ?
C56 C54 C50 C49 -14.4(12) . . . . ?
C56 C54 C50 C51 169.7(8) . . . . ?
C125 C111 C112 C113 -172.1(8) . . . . ?
C125 C111 C110 C109 171.5(9) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C65 P2 C78 C73 112.6(5) . . . . ?
C65 P2 C78 C77 -66.0(6) . . . . ?
C65 P2 C71 C72 -111.6(6) . . . . ?
C65 P2 C71 C88 67.7(7) . . . . ?
C65 C70 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C69 C70 C65 P2 176.8(6) . . . . ?
C69 C70 C65 C66 0.0 . . . . ?
C98 C97 C95 C94 67.3(12) . . . . ?
C98 C97 C95 C96 -113.3(10) . . . . ?
B2 C109 C110 C111 -177.4(9) . . . . ?
B2 C109 C114 N4 2.4(11) . . . . ?
B2 C109 C114 C113 176.8(7) . . . . ?
C100 C97 C95 C94 -171.0(9) . . . . ?
C100 C97 C95 C96 8.3(12) . . . . ?
C99 C97 C95 C94 -56.8(12) . . . . ?
C99 C97 C95 C96 122.5(11) . . . . ?
C104 C89 C90 C91 174.6(6) . . . . ?
C104 C89 C90 C101 -7.0(10) . . . . ?
C101 C90 C91 C92 -175.8(8) . . . . ?
C101 C90 C91 C96 3.1(14) . . . . ?
C101 C102 C105 C106 56.9(10) . . . . ?
C101 C102 C105 C108 177.4(8) . . . . ?
C101 C102 C105 C107 -61.0(10) . . . . ?
C101 C102 C103 C104 -1.0(10) . . . . ?
C98A C97 C95 C94 10(2) . . . . ?
C98A C97 C95 C96 -170.6(19) . . . . ?
C129 C97 C95 C94 126(2) . . . . ?
C129 C97 C95 C96 -54(2) . . . . ?
C99A C97 C95 C94 -116(2) . . . . ?
C99A C97 C95 C96 63(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.009 -0.002 9154 2169 '48 CH2Cl2,12 CH3OH'
2 0.231 0.686 0.951 30 2 ' '
3 0.219 0.540 0.099 12 1 ' '
4 0.314 0.545 0.617 30 2 ' '
5 0.322 0.781 0.433 13 2 ' '
6 0.455 0.768 0.283 30 2 ' '
7 0.459 0.679 0.768 13 1 ' '
8 0.545 0.313 0.382 31 2 ' '
9 0.541 0.220 0.898 13 1 ' '
10 0.686 0.231 0.051 31 3 ' '
11 0.679 0.459 0.232 13 2 ' '
12 0.769 0.455 0.717 30 2 ' '
13 0.781 0.322 0.567 13 2 ' '
