#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:17:36 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302736 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/39/7063958.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_7063958
loop_
_publ_author_name
'Rizbayeva, Tanzilya'
'Smolobochkin, Andrey'
'Gazizov, Almir'
'Babaeva, Olga'
'Lyubina, Anna'
'Sapunova, Anastasiia'
'Voloshina, Alexandra'
'Gerasimova, Daria'
'Burilov, Alexander'
'Pudovik, Michail'
_publ_section_title
;
 Diastereospecific cyclization of 3-arylidene-1-pyrrolinium salts
 containing an alkyltriarylphosphonium fragment: a path to the synthesis
 of new pyrrolizidine derivatives
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14718
_journal_page_last               14727
_journal_paper_doi               10.1039/D5NJ02552D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C34 H35 N O P, Br, 2(C3 H6 O)'
_chemical_formula_sum            'C40 H47 Br N O3 P'
_chemical_formula_weight         700.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-17 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.944(2)
_cell_angle_beta                 92.981(2)
_cell_angle_gamma                106.741(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3050(4)
_cell_length_b                   17.3919(7)
_cell_length_c                   21.4516(13)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      3.61
_cell_volume                     3605.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.870
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            128694
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_min         1.723
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.6524.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         18756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0466
_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)+(0.0484P)²+3.3777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14383
_reflns_number_total             18756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj02552d2.cif
_cod_data_source_block           dp280_0m
_cod_depositor_comments
'Adding full bibliography for 7063950--7063958.cif.'
_cod_database_code               7063958
_shelx_shelxl_version_number     2019/1
_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   0.898
_shelx_estimated_absorpt_t_min   0.599
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C4(H4), C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C57(H57A,H57B), C63(H63A,H63B), C71(H71A,H71B), C76(H76A,
 H76B), C2(H2A,H2B), C27(H27A,H27B), C33(H33A,H33B), C47(H47A,H47B), C53(H53A,
 H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C16(H16), C23(H23), C24(H24),
 C32(H32), C36(H36), C44(H44), C45(H45), C46(H46), C50(H50), C55(H55), C58(H58),
  C59(H59), C65(H65), C70(H70), C78(H78), C3(H3), C8(H8), C10(H10), C15(H15),
 C20(H20), C21(H21), C22(H22), C34(H34), C40(H40), C41(H41), C42(H42), C43(H43),
  C52(H52), C56(H56), C60(H60), C61(H61), C62(H62), C68(H68), C72(H72), C74(H74)
2.d Idealised Me refined as rotating group:
 C75(H75A,H75B,H75C), C69(H69A,H69B,H69C), C39(H39A,H39B,H39C), C79(H79A,H79B,
 H79C), C19(H19A,H19B,H19C), C37(H37A,H37B,H37C), C9(H9A,H9B,H9C), C77(H77A,
 H77B,H77C), C31(H31A,H31B,H31C), C67(H67A,H67B,H67C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.94285(2) 0.04073(2) 0.19913(2) 0.02440(6) Uani 1 1 d . . . . .
Br2 Br 0.53448(2) 0.45117(2) 0.32093(2) 0.02811(6) Uani 1 1 d . . . . .
P1 P 0.84508(5) 0.20589(3) 0.07307(3) 0.01466(10) Uani 1 1 d . . . . .
O4 O 0.7706(2) -0.38931(10) 0.06390(11) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.7429(2) 0.06323(11) -0.06067(10) 0.0258(4) Uani 1 1 d . . . . .
C5 C 1.0975(2) 0.22661(13) 0.13685(12) 0.0219(4) Uani 1 1 d . . . . .
H5 H 1.075932 0.168656 0.127000 0.026 Uiso 1 1 calc R U . . .
C6 C 1.2179(2) 0.27402(15) 0.17385(13) 0.0283(5) Uani 1 1 d . . . . .
H6 H 1.279021 0.248159 0.189365 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6434(3) 0.26627(17) -0.06858(15) 0.0336(6) Uani 1 1 d . . . . .
H7 H 0.551677 0.260574 -0.082875 0.040 Uiso 1 1 calc R U . . .
C11 C 1.2497(2) 0.35807(17) 0.18829(14) 0.0348(6) Uani 1 1 d . . . . .
H11 H 1.332113 0.389838 0.213752 0.042 Uiso 1 1 calc R U . . .
C12 C 0.84977(18) 0.10229(11) 0.04504(11) 0.0164(4) Uani 1 1 d . . . . .
H12 H 0.867439 0.077088 0.081872 0.020 Uiso 1 1 calc R U . . .
C13 C 0.9125(2) 0.28706(14) -0.02568(13) 0.0251(5) Uani 1 1 d . . . . .
H13 H 1.004697 0.295142 -0.010643 0.030 Uiso 1 1 calc R U . . .
C14 C 0.71950(19) 0.04759(12) 0.00313(11) 0.0186(4) Uani 1 1 d . . . . .
H14 H 0.638017 0.063043 0.017443 0.022 Uiso 1 1 calc R U . . .
C16 C 0.71784(19) -0.07974(12) 0.04614(11) 0.0191(4) Uani 1 1 d . . . . .
H16 H 0.737460 -0.044315 0.086712 0.023 Uiso 1 1 calc R U . . .
C17 C 0.8883(3) 0.07236(17) -0.06649(14) 0.0374(6) Uani 1 1 d . . . . .
H17A H 0.924353 0.111606 -0.094386 0.045 Uiso 1 1 calc R U . . .
H17B H 0.900516 0.018989 -0.084988 0.045 Uiso 1 1 calc R U . . .
C18 C 0.71660(19) -0.16454(12) 0.04684(11) 0.0192(4) Uani 1 1 d . . . . .
C23 C 0.7480(3) 0.30238(18) -0.10170(15) 0.0392(6) Uani 1 1 d . . . . .
H23 H 0.727579 0.320385 -0.139355 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5522(2) 0.22293(15) 0.22303(12) 0.0265(5) Uani 1 1 d . . . . .
H24 H 0.493587 0.227470 0.255313 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8079(2) 0.24947(12) 0.00763(11) 0.0194(4) Uani 1 1 d . . . . .
C30 C 0.69574(19) -0.04486(12) -0.00248(11) 0.0185(4) Uani 1 1 d . . . . .
C32 C 0.7683(2) -0.17962(13) 0.10367(12) 0.0230(4) Uani 1 1 d . . . . .
H32 H 0.794765 -0.136575 0.140060 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6729(2) 0.27676(13) 0.13999(12) 0.0220(4) Uani 1 1 d . . . . .
H36 H 0.697376 0.318112 0.115291 0.026 Uiso 1 1 calc R U . . .
C38 C 0.72141(18) 0.20897(12) 0.12839(11) 0.0169(4) Uani 1 1 d . . . . .
C44 C 0.6002(2) 0.15562(14) 0.21185(12) 0.0242(5) Uani 1 1 d . . . . .
H44 H 0.574497 0.114281 0.236489 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6724(2) 0.23851(13) -0.01473(12) 0.0239(5) Uani 1 1 d . . . . .
H45 H 0.600423 0.211865 0.007286 0.029 Uiso 1 1 calc R U . . .
C46 C 0.6761(2) -0.23021(13) -0.00552(12) 0.0234(5) Uani 1 1 d . . . . .
H46 H 0.638519 -0.222334 -0.044445 0.028 Uiso 1 1 calc R U . . .
C48 C 1.00908(19) 0.26548(12) 0.11443(11) 0.0179(4) Uani 1 1 d . . . . .
C50 C 0.5889(2) 0.28331(14) 0.18762(12) 0.0256(5) Uani 1 1 d . . . . .
H50 H 0.556505 0.329582 0.195944 0.031 Uiso 1 1 calc R U . . .
C51 C 0.7448(2) -0.31884(13) 0.05489(14) 0.0267(5) Uani 1 1 d . . . . .
C55 C 1.0407(2) 0.35044(13) 0.12898(13) 0.0266(5) Uani 1 1 d . . . . .
H55 H 0.979858 0.376694 0.113819 0.032 Uiso 1 1 calc R U . . .
C57 C 0.6558(2) -0.08317(13) -0.07217(12) 0.0242(5) Uani 1 1 d . . . . .
H57A H 0.565121 -0.124947 -0.078815 0.029 Uiso 1 1 calc R U . . .
H57B H 0.723651 -0.108978 -0.089552 0.029 Uiso 1 1 calc R U . . .
C58 C 0.68584(19) 0.14848(13) 0.16469(11) 0.0201(4) Uani 1 1 d . . . . .
H58 H 0.719789 0.102756 0.157284 0.024 Uiso 1 1 calc R U . . .
C59 C 0.8821(3) 0.31264(17) -0.08067(15) 0.0359(6) Uani 1 1 d . . . . .
H59 H 0.953249 0.337241 -0.103982 0.043 Uiso 1 1 calc R U . . .
C63 C 0.6527(3) -0.01013(14) -0.10351(13) 0.0304(5) Uani 1 1 d . . . . .
H63A H 0.685812 -0.016399 -0.146030 0.036 Uiso 1 1 calc R U . . .
H63B H 0.558774 -0.006371 -0.108405 0.036 Uiso 1 1 calc R U . . .
C65 C 1.1613(2) 0.39626(15) 0.16566(15) 0.0356(6) Uani 1 1 d . . . . .
H65 H 1.183790 0.454260 0.175399 0.043 Uiso 1 1 calc R U . . .
C70 C 0.7822(2) -0.25523(13) 0.10843(13) 0.0260(5) Uani 1 1 d . . . . .
H70 H 0.816681 -0.263940 0.147680 0.031 Uiso 1 1 calc R U . . .
C71 C 0.7404(3) -0.45696(15) 0.01061(18) 0.0456(8) Uani 1 1 d . . . . .
H71A H 0.784424 -0.439098 -0.026553 0.055 Uiso 1 1 calc R U . . .
H71B H 0.640749 -0.479497 -0.001514 0.055 Uiso 1 1 calc R U . . .
C75 C 0.7962(5) -0.5207(2) 0.0323(2) 0.0702(12) Uani 1 1 d . . . . .
H75A H 0.779957 -0.567859 -0.002736 0.105 Uiso 1 1 calc R U . . .
H75B H 0.750306 -0.538470 0.068540 0.105 Uiso 1 1 calc R U . . .
H75C H 0.894319 -0.497025 0.045110 0.105 Uiso 1 1 calc R U . . .
C76 C 0.9622(2) 0.10375(13) -0.00008(12) 0.0212(4) Uani 1 1 d . . . . .
H76A H 1.023903 0.160152 0.003904 0.025 Uiso 1 1 calc R U . . .
H76B H 1.016603 0.068106 0.010014 0.025 Uiso 1 1 calc R U . . .
C78 C 0.6899(2) -0.30676(13) -0.00155(13) 0.0270(5) Uani 1 1 d . . . . .
H78 H 0.661651 -0.350437 -0.037466 0.032 Uiso 1 1 calc R U . . .
P2 P 0.65402(5) 0.28702(3) 0.43852(3) 0.01438(10) Uani 1 1 d . . . . .
O1 O 0.76355(18) 0.88772(9) 0.44487(9) 0.0289(4) Uani 1 1 d . . . . .
N2 N 0.7852(2) 0.42878(11) 0.57065(10) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.79301(19) 0.65766(12) 0.46310(11) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.6411(2) 0.40613(15) 0.58399(13) 0.0308(5) Uani 1 1 d . . . . .
H2A H 0.624638 0.450667 0.614985 0.037 Uiso 1 1 calc R U . . .
H2B H 0.617974 0.355685 0.601920 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7307(3) 0.18003(17) 0.61129(15) 0.0363(6) Uani 1 1 d . . . . .
H3 H 0.746029 0.160749 0.648995 0.044 Uiso 1 1 calc R U . . .
C4 C 0.65360(18) 0.39089(11) 0.46932(11) 0.0171(4) Uani 1 1 d . . . . .
H4 H 0.628163 0.416138 0.433888 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7441(2) 0.67356(13) 0.40631(12) 0.0236(4) Uani 1 1 d . . . . .
H8 H 0.715114 0.630389 0.370067 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8353(2) 0.72298(12) 0.51536(11) 0.0198(4) Uani 1 1 d . . . . .
H10 H 0.869803 0.714154 0.554560 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3484(2) 0.10060(14) 0.33368(13) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.330164 0.043361 0.319185 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8277(2) 0.80091(12) 0.51106(12) 0.0221(4) Uani 1 1 d . . . . .
H20 H 0.856787 0.844435 0.547060 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4661(2) 0.14519(13) 0.37314(12) 0.0225(4) Uani 1 1 d . . . . .
H21 H 0.529452 0.118755 0.385350 0.027 Uiso 1 1 calc R U . . .
C22 C 0.78971(19) 0.57273(12) 0.46401(11) 0.0185(4) Uani 1 1 d . . . . .
H22 H 0.770271 0.537260 0.423468 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7778(2) 0.81426(12) 0.45447(12) 0.0222(4) Uani 1 1 d . . . . .
C27 C 0.8475(2) 0.57512(13) 0.58243(12) 0.0244(5) Uani 1 1 d . . . . .
H27A H 0.772726 0.593269 0.601001 0.029 Uiso 1 1 calc R U . . .
H27B H 0.931212 0.622466 0.589187 0.029 Uiso 1 1 calc R U . . .
C28 C 0.80968(19) 0.53774(12) 0.51274(11) 0.0182(4) Uani 1 1 d . . . . .
C33 C 0.8005(3) 0.95529(14) 0.49770(15) 0.0333(6) Uani 1 1 d . . . . .
H33A H 0.896002 0.966066 0.515602 0.040 Uiso 1 1 calc R U . . .
H33B H 0.740251 0.943709 0.531576 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2821(2) 0.22253(15) 0.33666(13) 0.0265(5) Uani 1 1 d . . . . .
H34 H 0.218989 0.248759 0.323852 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9378(2) 0.26978(16) 0.28494(12) 0.0299(5) Uani 1 1 d . . . . .
H40 H 0.993361 0.264741 0.251433 0.036 Uiso 1 1 calc R U . . .
C41 C 0.39932(19) 0.26827(13) 0.37683(12) 0.0204(4) Uani 1 1 d . . . . .
H41 H 0.416177 0.325343 0.391674 0.024 Uiso 1 1 calc R U . . .
C42 C 0.2566(2) 0.13972(15) 0.31526(13) 0.0291(5) Uani 1 1 d . . . . .
H42 H 0.176137 0.109196 0.287851 0.035 Uiso 1 1 calc R U . . .
C43 C 0.8184(2) 0.25650(12) 0.53148(12) 0.0216(4) Uani 1 1 d . . . . .
H43 H 0.893129 0.288999 0.514143 0.026 Uiso 1 1 calc R U . . .
C47 C 0.5541(2) 0.39198(13) 0.52042(13) 0.0234(5) Uani 1 1 d . . . . .
H47A H 0.512738 0.436652 0.519559 0.028 Uiso 1 1 calc R U . . .
H47B H 0.480369 0.339230 0.513420 0.028 Uiso 1 1 calc R U . . .
C52 C 0.9132(2) 0.21292(15) 0.32415(13) 0.0281(5) Uani 1 1 d . . . . .
H52 H 0.950621 0.168607 0.317023 0.034 Uiso 1 1 calc R U . . .
C53 C 0.8712(3) 0.50481(13) 0.61173(13) 0.0300(5) Uani 1 1 d . . . . .
H53A H 0.968357 0.506908 0.612918 0.036 Uiso 1 1 calc R U . . .
H53B H 0.845122 0.508631 0.655672 0.036 Uiso 1 1 calc R U . . .
C54 C 0.49167(18) 0.22929(12) 0.39501(11) 0.0171(4) Uani 1 1 d . . . . .
C56 C 0.7368(2) 0.75062(13) 0.40137(13) 0.0262(5) Uani 1 1 d . . . . .
H56 H 0.703973 0.760063 0.362064 0.031 Uiso 1 1 calc R U . . .
C60 C 0.80031(19) 0.34154(13) 0.34275(11) 0.0201(4) Uani 1 1 d . . . . .
H60 H 0.760316 0.384784 0.348522 0.024 Uiso 1 1 calc R U . . .
C61 C 0.5992(3) 0.16171(16) 0.58230(15) 0.0342(6) Uani 1 1 d . . . . .
H61 H 0.524779 0.128750 0.599548 0.041 Uiso 1 1 calc R U . . .
C62 C 0.8342(2) 0.22054(13) 0.37373(12) 0.0224(4) Uani 1 1 d . . . . .
H62 H 0.818703 0.182186 0.401216 0.027 Uiso 1 1 calc R U . . .
C64 C 0.79048(19) 0.44543(11) 0.50621(11) 0.0176(4) Uani 1 1 d . . . . .
H64 H 0.868202 0.430884 0.486458 0.021 Uiso 1 1 calc R U . . .
C66 C 0.77736(18) 0.28521(12) 0.38312(11) 0.0172(4) Uani 1 1 d . . . . .
C68 C 0.5761(2) 0.19131(14) 0.52834(13) 0.0243(5) Uani 1 1 d . . . . .
H68 H 0.485755 0.179421 0.508847 0.029 Uiso 1 1 calc R U . . .
C69 C 0.7841(4) 1.02812(17) 0.4718(2) 0.0559(9) Uani 1 1 d . . . . .
H69A H 0.843480 1.038262 0.438005 0.084 Uiso 1 1 calc R U . . .
H69B H 0.809243 1.076574 0.506202 0.084 Uiso 1 1 calc R U . . .
H69C H 0.689058 1.016609 0.454611 0.084 Uiso 1 1 calc R U . . .
C72 C 0.8402(2) 0.22655(15) 0.58538(13) 0.0293(5) Uani 1 1 d . . . . .
H72 H 0.930408 0.237774 0.604803 0.035 Uiso 1 1 calc R U . . .
C74 C 0.8822(2) 0.33382(15) 0.29401(12) 0.0266(5) Uani 1 1 d . . . . .
H74 H 0.900002 0.372620 0.266898 0.032 Uiso 1 1 calc R U . . .
C80 C 0.68551(19) 0.23866(12) 0.50257(11) 0.0177(4) Uani 1 1 d . . . . .
O2 O 0.5984(4) 0.42589(19) -0.1461(2) 0.0985(14) Uani 1 1 d . . . . .
C39 C 0.4463(4) 0.3593(2) -0.2373(3) 0.0726(13) Uani 1 1 d . . . . .
H39A H 0.469128 0.384582 -0.274376 0.109 Uiso 1 1 calc R U . . .
H39B H 0.347118 0.336660 -0.239104 0.109 Uiso 1 1 calc R U . . .
H39C H 0.488116 0.315278 -0.237615 0.109 Uiso 1 1 calc R U . . .
C73 C 0.4992(4) 0.4225(2) -0.1776(2) 0.0571(10) Uani 1 1 d . . . . .
C79 C 0.4231(4) 0.4834(2) -0.1624(2) 0.0617(10) Uani 1 1 d . . . . .
H79A H 0.466222 0.521939 -0.122840 0.093 Uiso 1 1 calc R U . . .
H79B H 0.328515 0.454786 -0.157244 0.093 Uiso 1 1 calc R U . . .
H79C H 0.424504 0.513398 -0.197195 0.093 Uiso 1 1 calc R U . . .
O3 O 0.5246(3) 0.05297(17) 0.69688(16) 0.0681(8) Uani 1 1 d . . . . .
C19 C 0.4893(4) 0.1002(4) 0.8014(2) 0.0850(15) Uani 1 1 d . . . . .
H19A H 0.576994 0.091422 0.811694 0.127 Uiso 1 1 calc R U . . .
H19B H 0.418954 0.066228 0.822485 0.127 Uiso 1 1 calc R U . . .
H19C H 0.496618 0.158049 0.816054 0.127 Uiso 1 1 calc R U . . .
C29 C 0.4525(3) 0.07792(17) 0.73261(16) 0.0374(6) Uani 1 1 d . . . . .
C37 C 0.3214(3) 0.0907(3) 0.7114(2) 0.0643(11) Uani 1 1 d . . . . .
H37A H 0.309644 0.081937 0.664792 0.097 Uiso 1 1 calc R U . . .
H37B H 0.322961 0.146765 0.729376 0.097 Uiso 1 1 calc R U . . .
H37C H 0.245606 0.051830 0.725982 0.097 Uiso 1 1 calc R U . . .
O5 O 0.9666(4) 0.5124(2) 0.1980(2) 0.1042(15) Uani 1 1 d . . . . .
C9 C 0.9072(4) 0.5835(2) 0.2902(2) 0.0565(9) Uani 1 1 d . . . . .
H9A H 0.889459 0.635589 0.288593 0.085 Uiso 1 1 calc R U . . .
H9B H 0.949578 0.585829 0.332752 0.085 Uiso 1 1 calc R U . . .
H9C H 0.821080 0.538921 0.281061 0.085 Uiso 1 1 calc R U . . .
C35 C 1.0006(4) 0.5686(2) 0.2420(2) 0.0539(9) Uani 1 1 d . . . . .
C77 C 1.1420(4) 0.6270(2) 0.2546(3) 0.0697(12) Uani 1 1 d . . . . .
H77A H 1.200455 0.606845 0.225533 0.105 Uiso 1 1 calc R U . . .
H77B H 1.178084 0.631460 0.298680 0.105 Uiso 1 1 calc R U . . .
H77C H 1.139959 0.680984 0.247828 0.105 Uiso 1 1 calc R U . . .
O6 O 0.0657(3) 0.21431(13) 0.72852(15) 0.0641(7) Uani 1 1 d . . . . .
C31 C -0.0194(3) 0.07956(16) 0.66716(15) 0.0348(6) Uani 1 1 d . . . . .
H31A H 0.046015 0.101269 0.638217 0.052 Uiso 1 1 calc R U . . .
H31B H -0.111464 0.059090 0.644510 0.052 Uiso 1 1 calc R U . . .
H31C H 0.003792 0.034714 0.682439 0.052 Uiso 1 1 calc R U . . .
C49 C -0.0142(3) 0.14588(15) 0.72239(15) 0.0330(6) Uani 1 1 d . . . . .
C67 C -0.1117(3) 0.12397(17) 0.77004(15) 0.0385(6) Uani 1 1 d . . . . .
H67A H -0.092975 0.080448 0.789110 0.058 Uiso 1 1 calc R U . . .
H67B H -0.205117 0.104797 0.748958 0.058 Uiso 1 1 calc R U . . .
H67C H -0.101075 0.172261 0.803378 0.058 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 P1 C12 110.22(10) . . ?
C25 P1 C38 109.49(10) . . ?
C25 P1 C48 109.83(10) . . ?
C38 P1 C12 111.70(9) . . ?
C38 P1 C48 107.28(10) . . ?
C48 P1 C12 108.26(9) . . ?
C51 O4 C71 118.3(2) . . ?
C14 N1 C17 106.12(19) . . ?
C14 N1 C63 104.44(18) . . ?
C63 N1 C17 112.3(2) . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C48 118.9(2) . . ?
C48 C5 H5 120.5 . . ?
C5 C6 H6 119.6 . . ?
C11 C6 C5 120.8(2) . . ?
C11 C6 H6 119.6 . . ?
C23 C7 H7 120.1 . . ?
C45 C7 H7 120.1 . . ?
C45 C7 C23 119.8(2) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C65 120.0(2) . . ?
C65 C11 H11 120.0 . . ?
P1 C12 H12 110.3 . . ?
C14 C12 P1 113.00(13) . . ?
C14 C12 H12 110.3 . . ?
C14 C12 C76 103.40(17) . . ?
C76 C12 P1 109.44(14) . . ?
C76 C12 H12 110.3 . . ?
C25 C13 H13 120.0 . . ?
C59 C13 H13 120.0 . . ?
C59 C13 C25 119.9(2) . . ?
N1 C14 C12 104.28(16) . . ?
N1 C14 H14 110.7 . . ?
N1 C14 C30 105.28(17) . . ?
C12 C14 H14 110.7 . . ?
C12 C14 C30 114.75(17) . . ?
C30 C14 H14 110.7 . . ?
C18 C16 H16 114.9 . . ?
C30 C16 H16 114.9 . . ?
C30 C16 C18 130.2(2) . . ?
N1 C17 H17A 110.4 . . ?
N1 C17 H17B 110.4 . . ?
N1 C17 C76 106.8(2) . . ?
H17A C17 H17B 108.6 . . ?
C76 C17 H17A 110.4 . . ?
C76 C17 H17B 110.4 . . ?
C32 C18 C16 116.93(19) . . ?
C32 C18 C46 117.3(2) . . ?
C46 C18 C16 125.7(2) . . ?
C7 C23 H23 119.6 . . ?
C7 C23 C59 120.7(3) . . ?
C59 C23 H23 119.6 . . ?
C44 C24 H24 119.8 . . ?
C50 C24 H24 119.8 . . ?
C50 C24 C44 120.4(2) . . ?
C13 C25 P1 120.00(16) . . ?
C13 C25 C45 119.5(2) . . ?
C45 C25 P1 120.16(18) . . ?
C16 C30 C14 124.04(19) . . ?
C16 C30 C57 129.18(19) . . ?
C57 C30 C14 106.60(19) . . ?
C18 C32 H32 119.0 . . ?
C70 C32 C18 122.0(2) . . ?
C70 C32 H32 119.0 . . ?
C38 C36 H36 120.2 . . ?
C50 C36 H36 120.2 . . ?
C50 C36 C38 119.6(2) . . ?
C36 C38 P1 119.68(17) . . ?
C58 C38 P1 119.74(15) . . ?
C58 C38 C36 120.2(2) . . ?
C24 C44 H44 119.9 . . ?
C24 C44 C58 120.1(2) . . ?
C58 C44 H44 119.9 . . ?
C7 C45 C25 120.1(2) . . ?
C7 C45 H45 119.9 . . ?
C25 C45 H45 119.9 . . ?
C18 C46 H46 119.3 . . ?
C78 C46 C18 121.4(2) . . ?
C78 C46 H46 119.3 . . ?
C5 C48 P1 120.11(15) . . ?
C55 C48 P1 119.09(16) . . ?
C55 C48 C5 120.52(19) . . ?
C24 C50 C36 120.2(2) . . ?
C24 C50 H50 119.9 . . ?
C36 C50 H50 119.9 . . ?
O4 C51 C70 114.5(2) . . ?
O4 C51 C78 125.4(2) . . ?
C78 C51 C70 120.1(2) . . ?
C48 C55 H55 120.3 . . ?
C65 C55 C48 119.5(2) . . ?
C65 C55 H55 120.3 . . ?
C30 C57 H57A 111.0 . . ?
C30 C57 H57B 111.0 . . ?
C30 C57 C63 103.64(18) . . ?
H57A C57 H57B 109.0 . . ?
C63 C57 H57A 111.0 . . ?
C63 C57 H57B 111.0 . . ?
C38 C58 H58 120.3 . . ?
C44 C58 C38 119.4(2) . . ?
C44 C58 H58 120.3 . . ?
C13 C59 H59 120.0 . . ?
C23 C59 C13 119.9(2) . . ?
C23 C59 H59 120.0 . . ?
N1 C63 C57 106.0(2) . . ?
N1 C63 H63A 110.5 . . ?
N1 C63 H63B 110.5 . . ?
C57 C63 H63A 110.5 . . ?
C57 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
C11 C65 H65 119.8 . . ?
C55 C65 C11 120.4(2) . . ?
C55 C65 H65 119.8 . . ?
C32 C70 C51 119.4(2) . . ?
C32 C70 H70 120.3 . . ?
C51 C70 H70 120.3 . . ?
O4 C71 H71A 110.5 . . ?
O4 C71 H71B 110.5 . . ?
O4 C71 C75 106.1(3) . . ?
H71A C71 H71B 108.7 . . ?
C75 C71 H71A 110.5 . . ?
C75 C71 H71B 110.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C12 C76 H76A 110.6 . . ?
C12 C76 H76B 110.6 . . ?
C17 C76 C12 105.75(17) . . ?
C17 C76 H76A 110.6 . . ?
C17 C76 H76B 110.6 . . ?
H76A C76 H76B 108.7 . . ?
C46 C78 H78 120.1 . . ?
C51 C78 C46 119.8(2) . . ?
C51 C78 H78 120.1 . . ?
C54 P2 C4 109.56(9) . . ?
C66 P2 C4 111.30(9) . . ?
C66 P2 C54 106.02(10) . . ?
C66 P2 C80 110.45(10) . . ?
C80 P2 C4 110.27(10) . . ?
C80 P2 C54 109.13(10) . . ?
C26 O1 C33 118.1(2) . . ?
C53 N2 C2 113.6(2) . . ?
C64 N2 C2 108.24(18) . . ?
C64 N2 C53 104.84(18) . . ?
C8 C1 C10 117.37(19) . . ?
C8 C1 C22 117.24(19) . . ?
C10 C1 C22 125.3(2) . . ?
N2 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
N2 C2 C47 106.9(2) . . ?
H2A C2 H2B 108.6 . . ?
C47 C2 H2A 110.3 . . ?
C47 C2 H2B 110.3 . . ?
C61 C3 H3 119.9 . . ?
C61 C3 C72 120.2(3) . . ?
C72 C3 H3 119.9 . . ?
P2 C4 H4 110.2 . . ?
C47 C4 P2 110.69(14) . . ?
C47 C4 H4 110.2 . . ?
C64 C4 P2 113.06(13) . . ?
C64 C4 H4 110.2 . . ?
C64 C4 C47 102.39(17) . . ?
C1 C8 H8 119.1 . . ?
C56 C8 C1 121.8(2) . . ?
C56 C8 H8 119.1 . . ?
C1 C10 H10 119.3 . . ?
C20 C10 C1 121.4(2) . . ?
C20 C10 H10 119.3 . . ?
C21 C15 H15 120.0 . . ?
C21 C15 C42 119.9(2) . . ?
C42 C15 H15 120.0 . . ?
C10 C20 H20 120.2 . . ?
C26 C20 C10 119.7(2) . . ?
C26 C20 H20 120.2 . . ?
C15 C21 H21 120.1 . . ?
C15 C21 C54 119.8(2) . . ?
C54 C21 H21 120.1 . . ?
C1 C22 H22 114.9 . . ?
C28 C22 C1 130.2(2) . . ?
C28 C22 H22 114.9 . . ?
O1 C26 C20 124.9(2) . . ?
O1 C26 C56 115.0(2) . . ?
C20 C26 C56 120.2(2) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C28 C27 C53 103.58(17) . . ?
C53 C27 H27A 111.0 . . ?
C53 C27 H27B 111.0 . . ?
C22 C28 C27 129.63(18) . . ?
C22 C28 C64 123.68(19) . . ?
C27 C28 C64 106.65(18) . . ?
O1 C33 H33A 110.5 . . ?
O1 C33 H33B 110.5 . . ?
O1 C33 C69 106.0(3) . . ?
H33A C33 H33B 108.7 . . ?
C69 C33 H33A 110.5 . . ?
C69 C33 H33B 110.5 . . ?
C41 C34 H34 119.6 . . ?
C42 C34 H34 119.6 . . ?
C42 C34 C41 120.8(2) . . ?
C52 C40 H40 119.7 . . ?
C74 C40 H40 119.7 . . ?
C74 C40 C52 120.7(2) . . ?
C34 C41 H41 120.4 . . ?
C34 C41 C54 119.1(2) . . ?
C54 C41 H41 120.4 . . ?
C15 C42 H42 119.9 . . ?
C34 C42 C15 120.1(2) . . ?
C34 C42 H42 119.9 . . ?
C72 C43 H43 120.2 . . ?
C72 C43 C80 119.6(2) . . ?
C80 C43 H43 120.2 . . ?
C2 C47 C4 105.17(17) . . ?
C2 C47 H47A 110.7 . . ?
C2 C47 H47B 110.7 . . ?
C4 C47 H47A 110.7 . . ?
C4 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C40 C52 H52 120.0 . . ?
C62 C52 C40 120.1(2) . . ?
C62 C52 H52 120.0 . . ?
N2 C53 C27 106.05(19) . . ?
N2 C53 H53A 110.5 . . ?
N2 C53 H53B 110.5 . . ?
C27 C53 H53A 110.5 . . ?
C27 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C21 C54 P2 118.41(15) . . ?
C41 C54 P2 120.99(15) . . ?
C41 C54 C21 120.17(19) . . ?
C8 C56 C26 119.6(2) . . ?
C8 C56 H56 120.2 . . ?
C26 C56 H56 120.2 . . ?
C66 C60 H60 120.3 . . ?
C74 C60 H60 120.3 . . ?
C74 C60 C66 119.4(2) . . ?
C3 C61 H61 120.0 . . ?
C68 C61 C3 120.1(2) . . ?
C68 C61 H61 120.0 . . ?
C52 C62 H62 120.2 . . ?
C52 C62 C66 119.6(2) . . ?
C66 C62 H62 120.2 . . ?
N2 C64 C4 105.18(17) . . ?
N2 C64 C28 106.27(17) . . ?
N2 C64 H64 110.6 . . ?
C4 C64 C28 113.50(16) . . ?
C4 C64 H64 110.6 . . ?
C28 C64 H64 110.6 . . ?
C60 C66 P2 119.04(15) . . ?
C60 C66 C62 120.2(2) . . ?
C62 C66 P2 120.06(17) . . ?
C61 C68 H68 120.1 . . ?
C61 C68 C80 119.9(2) . . ?
C80 C68 H68 120.1 . . ?
C33 C69 H69A 109.5 . . ?
C33 C69 H69B 109.5 . . ?
C33 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C3 C72 H72 119.9 . . ?
C43 C72 C3 120.2(2) . . ?
C43 C72 H72 119.9 . . ?
C40 C74 C60 120.1(2) . . ?
C40 C74 H74 120.0 . . ?
C60 C74 H74 120.0 . . ?
C43 C80 P2 119.82(16) . . ?
C68 C80 P2 119.68(16) . . ?
C68 C80 C43 120.0(2) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C73 C39 H39A 109.5 . . ?
C73 C39 H39B 109.5 . . ?
C73 C39 H39C 109.5 . . ?
O2 C73 C39 121.7(4) . . ?
O2 C73 C79 122.2(4) . . ?
C79 C73 C39 116.1(3) . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C19 H19A 109.5 . . ?
C29 C19 H19B 109.5 . . ?
C29 C19 H19C 109.5 . . ?
O3 C29 C19 122.0(3) . . ?
O3 C29 C37 124.0(4) . . ?
C19 C29 C37 114.0(3) . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C9 H9A 109.5 . . ?
C35 C9 H9B 109.5 . . ?
C35 C9 H9C 109.5 . . ?
O5 C35 C9 122.3(4) . . ?
O5 C35 C77 122.5(4) . . ?
C9 C35 C77 115.1(3) . . ?
C35 C77 H77A 109.5 . . ?
C35 C77 H77B 109.5 . . ?
C35 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C49 C31 H31A 109.5 . . ?
C49 C31 H31B 109.5 . . ?
C49 C31 H31C 109.5 . . ?
O6 C49 C31 121.9(3) . . ?
O6 C49 C67 121.6(3) . . ?
C67 C49 C31 116.5(2) . . ?
C49 C67 H67A 109.5 . . ?
C49 C67 H67B 109.5 . . ?
C49 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
P1 C12 1.8137(19) . ?
P1 C25 1.781(2) . ?
P1 C38 1.792(2) . ?
P1 C48 1.7986(19) . ?
O4 C51 1.369(3) . ?
O4 C71 1.441(4) . ?
N1 C14 1.460(3) . ?
N1 C17 1.475(3) . ?
N1 C63 1.469(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C48 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C11 1.378(4) . ?
C7 H7 0.9500 . ?
C7 C23 1.380(4) . ?
C7 C45 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C65 1.385(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.536(3) . ?
C12 C76 1.545(3) . ?
C13 H13 0.9500 . ?
C13 C25 1.391(3) . ?
C13 C59 1.382(4) . ?
C14 H14 1.0000 . ?
C14 C30 1.537(3) . ?
C16 H16 0.9500 . ?
C16 C18 1.474(3) . ?
C16 C30 1.335(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C76 1.512(4) . ?
C18 C32 1.401(3) . ?
C18 C46 1.405(3) . ?
C23 H23 0.9500 . ?
C23 C59 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C44 1.386(3) . ?
C24 C50 1.378(4) . ?
C25 C45 1.400(3) . ?
C30 C57 1.511(3) . ?
C32 H32 0.9500 . ?
C32 C70 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C38 1.398(3) . ?
C36 C50 1.383(3) . ?
C38 C58 1.392(3) . ?
C44 H44 0.9500 . ?
C44 C58 1.389(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C78 1.395(3) . ?
C48 C55 1.393(3) . ?
C50 H50 0.9500 . ?
C51 C70 1.400(3) . ?
C51 C78 1.384(4) . ?
C55 H55 0.9500 . ?
C55 C65 1.382(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C63 1.543(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 H65 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C75 1.514(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C78 H78 0.9500 . ?
P2 C4 1.8144(19) . ?
P2 C54 1.7957(19) . ?
P2 C66 1.788(2) . ?
P2 C80 1.792(2) . ?
O1 C26 1.376(3) . ?
O1 C33 1.431(3) . ?
N2 C2 1.480(3) . ?
N2 C53 1.467(3) . ?
N2 C64 1.461(3) . ?
C1 C8 1.395(3) . ?
C1 C10 1.400(3) . ?
C1 C22 1.471(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C47 1.534(4) . ?
C3 H3 0.9500 . ?
C3 C61 1.386(4) . ?
C3 C72 1.390(4) . ?
C4 H4 1.0000 . ?
C4 C47 1.541(3) . ?
C4 C64 1.539(3) . ?
C8 H8 0.9500 . ?
C8 C56 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C20 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C21 1.384(3) . ?
C15 C42 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C26 1.376(3) . ?
C21 H21 0.9500 . ?
C21 C54 1.399(3) . ?
C22 H22 0.9500 . ?
C22 C28 1.332(3) . ?
C26 C56 1.395(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.506(3) . ?
C27 C53 1.540(3) . ?
C28 C64 1.540(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C69 1.515(4) . ?
C34 H34 0.9500 . ?
C34 C41 1.391(3) . ?
C34 C42 1.377(3) . ?
C40 H40 0.9500 . ?
C40 C52 1.384(4) . ?
C40 C74 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C54 1.393(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C72 1.381(4) . ?
C43 C80 1.399(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C62 1.384(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C56 H56 0.9500 . ?
C60 H60 0.9500 . ?
C60 C66 1.395(3) . ?
C60 C74 1.390(3) . ?
C61 H61 0.9500 . ?
C61 C68 1.382(4) . ?
C62 H62 0.9500 . ?
C62 C66 1.401(3) . ?
C64 H64 1.0000 . ?
C68 H68 0.9500 . ?
C68 C80 1.394(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
O2 C73 1.177(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C73 1.498(6) . ?
C73 C79 1.492(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O3 C29 1.208(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C29 1.459(6) . ?
C29 C37 1.492(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O5 C35 1.191(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C35 1.490(5) . ?
C35 C77 1.496(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
O6 C49 1.217(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C49 1.491(4) . ?
C49 C67 1.490(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
P1 C12 C14 N1 85.72(18) . . . . ?
P1 C12 C14 C30 -159.65(16) . . . . ?
P1 C12 C76 C17 -105.10(18) . . . . ?
P1 C25 C45 C7 -174.55(19) . . . . ?
P1 C38 C58 C44 173.70(16) . . . . ?
P1 C48 C55 C65 174.3(2) . . . . ?
O4 C51 C70 C32 176.2(2) . . . . ?
O4 C51 C78 C46 -176.2(2) . . . . ?
N1 C14 C30 C16 155.37(19) . . . . ?
N1 C14 C30 C57 -20.3(2) . . . . ?
N1 C17 C76 C12 6.6(3) . . . . ?
C5 C6 C11 C65 -0.2(4) . . . . ?
C5 C48 C55 C65 0.4(4) . . . . ?
C6 C5 C48 P1 -173.93(19) . . . . ?
C6 C5 C48 C55 -0.1(3) . . . . ?
C6 C11 C65 C55 0.5(4) . . . . ?
C7 C23 C59 C13 -0.4(4) . . . . ?
C12 P1 C25 C13 -85.22(19) . . . . ?
C12 P1 C25 C45 87.99(18) . . . . ?
C12 P1 C38 C36 -160.29(16) . . . . ?
C12 P1 C38 C58 26.9(2) . . . . ?
C12 P1 C48 C5 -19.3(2) . . . . ?
C12 P1 C48 C55 166.82(19) . . . . ?
C12 C14 C30 C16 41.3(3) . . . . ?
C12 C14 C30 C57 -134.30(19) . . . . ?
C13 C25 C45 C7 -1.3(3) . . . . ?
C14 N1 C17 C76 -27.8(3) . . . . ?
C14 N1 C63 C57 -37.4(2) . . . . ?
C14 C12 C76 C17 15.6(2) . . . . ?
C14 C30 C57 C63 -2.3(2) . . . . ?
C16 C18 C32 C70 -174.87(19) . . . . ?
C16 C18 C46 C78 174.25(19) . . . . ?
C16 C30 C57 C63 -177.6(2) . . . . ?
C17 N1 C14 C12 37.7(2) . . . . ?
C17 N1 C14 C30 -83.43(19) . . . . ?
C17 N1 C63 C57 77.2(3) . . . . ?
C18 C16 C30 C14 -171.37(18) . . . . ?
C18 C16 C30 C57 3.2(4) . . . . ?
C18 C32 C70 C51 0.7(3) . . . . ?
C18 C46 C78 C51 -0.2(3) . . . . ?
C23 C7 C45 C25 2.3(4) . . . . ?
C24 C44 C58 C38 -0.8(3) . . . . ?
C25 P1 C12 C14 -54.13(18) . . . . ?
C25 P1 C12 C76 60.50(17) . . . . ?
C25 P1 C38 C36 -37.92(19) . . . . ?
C25 P1 C38 C58 149.26(16) . . . . ?
C25 P1 C48 C5 -139.67(19) . . . . ?
C25 P1 C48 C55 46.4(2) . . . . ?
C25 C13 C59 C23 1.4(4) . . . . ?
C30 C16 C18 C32 168.4(2) . . . . ?
C30 C16 C18 C46 -7.3(3) . . . . ?
C30 C57 C63 N1 24.0(2) . . . . ?
C32 C18 C46 C78 -1.5(3) . . . . ?
C36 C38 C58 C44 0.9(3) . . . . ?
C38 P1 C12 C14 67.82(18) . . . . ?
C38 P1 C12 C76 -177.54(14) . . . . ?
C38 P1 C25 C13 151.53(17) . . . . ?
C38 P1 C25 C45 -35.3(2) . . . . ?
C38 P1 C48 C5 101.41(19) . . . . ?
C38 P1 C48 C55 -72.5(2) . . . . ?
C38 C36 C50 C24 -0.7(3) . . . . ?
C44 C24 C50 C36 0.8(3) . . . . ?
C45 C7 C23 C59 -1.4(4) . . . . ?
C46 C18 C32 C70 1.3(3) . . . . ?
C48 P1 C12 C14 -174.28(16) . . . . ?
C48 P1 C12 C76 -59.64(17) . . . . ?
C48 P1 C25 C13 34.0(2) . . . . ?
C48 P1 C25 C45 -152.81(17) . . . . ?
C48 P1 C38 C36 81.22(18) . . . . ?
C48 P1 C38 C58 -91.60(18) . . . . ?
C48 C5 C6 C11 0.0(4) . . . . ?
C48 C55 C65 C11 -0.6(4) . . . . ?
C50 C24 C44 C58 -0.1(3) . . . . ?
C50 C36 C38 P1 -172.98(17) . . . . ?
C50 C36 C38 C58 -0.2(3) . . . . ?
C51 O4 C71 C75 172.7(3) . . . . ?
C59 C13 C25 P1 172.74(19) . . . . ?
C59 C13 C25 C45 -0.5(3) . . . . ?
C63 N1 C14 C12 156.62(17) . . . . ?
C63 N1 C14 C30 35.5(2) . . . . ?
C63 N1 C17 C76 -141.4(2) . . . . ?
C70 C51 C78 C46 2.2(3) . . . . ?
C71 O4 C51 C70 -177.6(2) . . . . ?
C71 O4 C51 C78 0.9(4) . . . . ?
C76 C12 C14 N1 -32.5(2) . . . . ?
C76 C12 C14 C30 82.1(2) . . . . ?
C78 C51 C70 C32 -2.4(3) . . . . ?
P2 C4 C47 C2 93.06(18) . . . . ?
P2 C4 C64 N2 -83.92(18) . . . . ?
P2 C4 C64 C28 160.33(16) . . . . ?
O1 C26 C56 C8 -178.6(2) . . . . ?
N2 C2 C47 C4 10.9(2) . . . . ?
C1 C8 C56 C26 -0.6(3) . . . . ?
C1 C10 C20 C26 0.0(3) . . . . ?
C1 C22 C28 C27 -2.6(4) . . . . ?
C1 C22 C28 C64 174.56(18) . . . . ?
C2 N2 C53 C27 -81.4(3) . . . . ?
C2 N2 C64 C4 -29.6(2) . . . . ?
C2 N2 C64 C28 91.08(18) . . . . ?
C3 C61 C68 C80 0.9(4) . . . . ?
C4 P2 C54 C21 -173.27(18) . . . . ?
C4 P2 C54 C41 14.2(2) . . . . ?
C4 P2 C66 C60 -35.86(19) . . . . ?
C4 P2 C66 C62 153.85(16) . . . . ?
C4 P2 C80 C43 -78.45(18) . . . . ?
C4 P2 C80 C68 93.82(19) . . . . ?
C8 C1 C10 C20 0.6(3) . . . . ?
C8 C1 C22 C28 -168.7(2) . . . . ?
C10 C1 C8 C56 -0.2(3) . . . . ?
C10 C1 C22 C28 8.1(3) . . . . ?
C10 C20 C26 O1 178.9(2) . . . . ?
C10 C20 C26 C56 -0.9(3) . . . . ?
C15 C21 C54 P2 -173.01(19) . . . . ?
C15 C21 C54 C41 -0.4(4) . . . . ?
C20 C26 C56 C8 1.2(3) . . . . ?
C21 C15 C42 C34 -0.6(4) . . . . ?
C22 C1 C8 C56 176.9(2) . . . . ?
C22 C1 C10 C20 -176.28(19) . . . . ?
C22 C28 C64 N2 -164.84(19) . . . . ?
C22 C28 C64 C4 -49.7(3) . . . . ?
C26 O1 C33 C69 175.9(2) . . . . ?
C27 C28 C64 N2 12.9(2) . . . . ?
C27 C28 C64 C4 128.02(19) . . . . ?
C28 C27 C53 N2 -27.8(3) . . . . ?
C33 O1 C26 C20 -1.3(3) . . . . ?
C33 O1 C26 C56 178.5(2) . . . . ?
C34 C41 C54 P2 172.23(19) . . . . ?
C34 C41 C54 C21 -0.2(3) . . . . ?
C40 C52 C62 C66 1.2(3) . . . . ?
C41 C34 C42 C15 0.0(4) . . . . ?
C42 C15 C21 C54 0.8(4) . . . . ?
C42 C34 C41 C54 0.4(4) . . . . ?
C47 C4 C64 N2 35.21(19) . . . . ?
C47 C4 C64 C28 -80.5(2) . . . . ?
C52 C40 C74 C60 -0.2(3) . . . . ?
C52 C62 C66 P2 170.14(16) . . . . ?
C52 C62 C66 C60 0.0(3) . . . . ?
C53 N2 C2 C47 127.6(2) . . . . ?
C53 N2 C64 C4 -151.15(17) . . . . ?
C53 N2 C64 C28 -30.5(2) . . . . ?
C53 C27 C28 C22 -173.5(2) . . . . ?
C53 C27 C28 C64 8.9(2) . . . . ?
C54 P2 C4 C47 67.02(18) . . . . ?
C54 P2 C4 C64 -178.77(16) . . . . ?
C54 P2 C66 C60 83.20(17) . . . . ?
C54 P2 C66 C62 -87.08(18) . . . . ?
C54 P2 C80 C43 161.15(16) . . . . ?
C54 P2 C80 C68 -26.6(2) . . . . ?
C61 C3 C72 C43 1.6(4) . . . . ?
C61 C68 C80 P2 -172.57(19) . . . . ?
C61 C68 C80 C43 -0.3(3) . . . . ?
C64 N2 C2 C47 11.6(2) . . . . ?
C64 N2 C53 C27 36.6(2) . . . . ?
C64 C4 C47 C2 -27.7(2) . . . . ?
C66 P2 C4 C47 -176.05(15) . . . . ?
C66 P2 C4 C64 -61.84(19) . . . . ?
C66 P2 C54 C21 66.5(2) . . . . ?
C66 P2 C54 C41 -106.02(19) . . . . ?
C66 P2 C80 C43 44.98(19) . . . . ?
C66 P2 C80 C68 -142.74(18) . . . . ?
C66 C60 C74 C40 1.4(3) . . . . ?
C72 C3 C61 C68 -1.6(4) . . . . ?
C72 C43 C80 P2 172.58(17) . . . . ?
C72 C43 C80 C68 0.3(3) . . . . ?
C74 C40 C52 C62 -1.1(3) . . . . ?
C74 C60 C66 P2 -171.54(15) . . . . ?
C74 C60 C66 C62 -1.3(3) . . . . ?
C80 P2 C4 C47 -53.11(17) . . . . ?
C80 P2 C4 C64 61.10(18) . . . . ?
C80 P2 C54 C21 -52.4(2) . . . . ?
C80 P2 C54 C41 135.02(18) . . . . ?
C80 P2 C66 C60 -158.70(16) . . . . ?
C80 P2 C66 C62 31.02(19) . . . . ?
C80 C43 C72 C3 -1.0(3) . . . . ?
