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#$Date: 2024-09-24 00:08:31 +0200 (Tue 24 de Sep de 2024) $
#$Revision: 294856 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/26/1572672.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_1572672
loop_
_publ_author_name
'Tran, Ba'
'Fuller III, Jack'
'Erickson, Jeremy D.'
'Ginovska, Bojana'
'Raugei, Simone'
_publ_section_title
;
 Direct Observation of β-Alkynyl Eliminations from Unstrained Propargylic
 Alkoxide Cu(I) Complexes by C-C Bond Cleavage
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC02982H
_journal_year                    2024
_chemical_formula_moiety         '4(C104 H74 Cu2 P4), 4(C6 H6), 2[C6H12]'
_chemical_formula_sum            'C452 H344 Cu8 P16'
_chemical_formula_weight         6779.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.6127(7)
_cell_length_b                   24.0012(10)
_cell_length_c                   26.5094(14)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.724
_cell_measurement_theta_min      2.263
_cell_volume                     8660.9(7)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            222111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.742
_diffrn_reflns_theta_min         2.137
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1016 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.9475. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 14504 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0207(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2096
_refine_ls_number_reflns         33010
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+3.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                31509
_reflns_number_total             33010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02982h3.cif
_cod_data_source_block           ba145b_final_a
_cod_database_code               1572672
_shelx_shelxl_version_number     2018/3
_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   0.937
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P8-C187 \\sim P8-C1A
 with sigma of 0.02
 C187-C192 \\sim C1A-C1F
 with sigma of 0.02
 C187-C188 \\sim C1A-C1B
 with sigma of 0.02
 C192-C191 \\sim C1F-C1E
 with sigma of 0.02
 C191-C1D \\sim C1E-C190
 with sigma of 0.02
 C1D-C189 \\sim C190-C1C
 with sigma of 0.02
 C188-C189 \\sim C1B-C1C
 with sigma of 0.02
 P8-C192 \\sim P8-C1F
 with sigma of 0.04
 P8-C188 \\sim P8-C1B
 with sigma of 0.04
 C187-C191 \\sim C1A-C1E
 with sigma of 0.04
 C187-C189 \\sim C1A-C1C
 with sigma of 0.04
 C192-C1D \\sim C1F-C190
 with sigma of 0.04
 C192-C188 \\sim C1F-C1B
 with sigma of 0.04
 C191-C189 \\sim C1E-C1C
 with sigma of 0.04
 C1D-C188 \\sim C190-C1B
 with sigma of 0.04
 C194-C195 \\sim C194-C1G
 with sigma of 0.02
 C195-C200 \\sim C1G-C1H
 with sigma of 0.02
 C195-C196 \\sim C1G-C1L
 with sigma of 0.02
 C199-C200 \\sim C1I-C1H
 with sigma of 0.02
 C199-C198 \\sim C1I-C1J
 with sigma of 0.02
 C196-C197 \\sim C1L-C1K
 with sigma of 0.02
 C197-C198 \\sim C1K-C1J
 with sigma of 0.02
 C194-C200 \\sim C194-C1H
 with sigma of 0.04
 C194-C196 \\sim C194-C1L
 with sigma of 0.04
 C195-C199 \\sim C1G-C1I
 with sigma of 0.04
 C195-C197 \\sim C1G-C1K
 with sigma of 0.04
 C199-C197 \\sim C1I-C1K
 with sigma of 0.04
 C200-C196 \\sim C1H-C1L
 with sigma of 0.04
 C200-C198 \\sim C1H-C1J
 with sigma of 0.04
 C196-C198 \\sim C1L-C1J
 with sigma of 0.04
 C201-C04V \\sim C201-C202
 with sigma of 0.02
 C04V-C05V \\sim C202-C203
 with sigma of 0.02
 C05V-C2AA \\sim C203-C204
 with sigma of 0.02
 C05V-C236 \\sim C203-C208
 with sigma of 0.02
 C2AA-C1AA \\sim C204-C205
 with sigma of 0.02
 C1AA-C0AA \\sim C205-C206
 with sigma of 0.02
 C0AA-C237 \\sim C206-C207
 with sigma of 0.02
 C237-C236 \\sim C207-C208
 with sigma of 0.02
 C201-C05V \\sim C201-C203
 with sigma of 0.04
 C04V-C2AA \\sim C202-C204
 with sigma of 0.04
 C04V-C236 \\sim C202-C208
 with sigma of 0.04
 C05V-C1AA \\sim C203-C205
 with sigma of 0.04
 C05V-C237 \\sim C203-C207
 with sigma of 0.04
 C2AA-C0AA \\sim C204-C206
 with sigma of 0.04
 C2AA-C236 \\sim C204-C208
 with sigma of 0.04
 C1AA-C237 \\sim C205-C207
 with sigma of 0.04
 C0AA-C236 \\sim C206-C208
 with sigma of 0.04
3. Others
 Sof(C1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(H1F)=1-FVAR(1)
 Sof(C187)=Sof(C188)=Sof(H188)=Sof(C189)=Sof(H189)=Sof(C190)=Sof(H190)=
 Sof(C191)=Sof(H191)=Sof(C192)=Sof(H192)=FVAR(1)
 Sof(C1G)=Sof(C1L)=Sof(H1L)=Sof(C1K)=Sof(H1K)=Sof(C1J)=Sof(H1J)=Sof(C1I)=
 Sof(H1I)=Sof(C1H)=Sof(H1H)=1-FVAR(2)
 Sof(C195)=Sof(C196)=Sof(H196)=Sof(C197)=Sof(H197)=Sof(C198)=Sof(H198)=
 Sof(C199)=Sof(H199)=Sof(C200)=Sof(H200)=FVAR(2)
 Sof(C202)=Sof(C203)=Sof(C204)=Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=
 Sof(H206)=Sof(C207)=Sof(H207)=Sof(C208)=Sof(H208)=1-FVAR(3)
 Sof(C04V)=Sof(C05V)=Sof(C2AA)=Sof(H2AA)=Sof(C1AA)=Sof(H1AA)=Sof(C0AA)=
 Sof(H0AA)=Sof(C237)=Sof(H237)=Sof(C236)=Sof(H236)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C40(H40), C8(H8), C25(H25), C144(H144), C44(H44),
 C52(H52), C112(H112), C54(H54), C160(H160), C9(H9), C88(H88), C12(H12),
 C186(H186), C152(H152), C142(H142), C124(H124), C162(H162), C41(H41), C43(H43),
  C150(H150), C58(H58), C6(H6), C47(H47), C42(H42), C48(H48), C49(H49),
 C153(H153), C36(H36), C114(H114), C75(H75), C19(H19), C20(H20), C38(H38),
 C118(H118), C106(H106), C135(H135), C87(H87), C53(H53), C26(H26), C63(H63),
 C69(H69), C129(H129), C173(H173), C17(H17), C134(H134), C113(H113), C56(H56),
 C2(H2), C156(H156), C64(H64), C179(H179), C62(H62), C50(H50), C168(H168),
 C140(H140), C148(H148), C46(H46), C78(H78), C145(H145), C31(H31), C55(H55),
 C121(H121), C157(H157), C132(H132), C119(H119), C18(H18), C141(H141),
 C131(H131), C116(H116), C84(H84), C151(H151), C5(H5), C167(H167), C107(H107),
 C59(H59), C159(H159), C30(H30), C86(H86), C123(H123), C82(H82), C81(H81),
 C104(H104), C163(H163), C100(H100), C61(H61), C122(H122), C146(H146),
 C138(H138), C185(H185), C74(H74), C11(H11), C178(H178), C154(H154), C182(H182),
  C188(H188), C189(H189), C190(H190), C191(H191), C192(H192), C214(H214),
 C37(H37), C101(H101), C34(H34), C4(H4), C108(H108), C96(H96), C80(H80),
 C115(H115), C28(H28), C219(H219), C85(H85), C27(H27), C130(H130), C110(H110),
 C10(H10), C147(H147), C79(H79), C70(H70), C158(H158), C3(H3), C109(H109),
 C103(H103), C174(H174), C72(H72), C35(H35), C165(H165), C175(H175), C102(H102),
  C176(H176), C139(H139), C166(H166), C218(H218), C220(H220), C209(H209),
 C211(H211), C95(H95), C184(H184), C213(H213), C71(H71), C210(H210), C212(H212),
  C2AA(H2AA), C1AA(H1AA), C0AA(H0AA), C237(H237), C236(H236), C183(H183),
 C92(H92), C217(H217), C94(H94), C216(H216), C215(H215), C93(H93), C1B(H1B),
 C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C196(H196), C197(H197), C198(H198),
 C199(H199), C200(H200), C1L(H1L), C1K(H1K), C1J(H1J), C1I(H1I), C1H(H1H),
 C204(H204), C205(H205), C206(H206), C207(H207), C208(H208)
4.b Fitted hexagon refined as free rotating group:
 C187(C188,C189,C190,C191,C192), C05V(C2AA,C1AA,C0AA,C237,C236), C1A(C1B,C1C,
 C1D,C1E,C1F), C195(C196,C197,C198,C199,C200), C1G(C1L,C1K,C1J,C1I,C1H),
 C203(C204,C205,C206,C207,C208)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 112 electrons were 
found in a volume of 726Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2[C6H12] per formula unit 
which account for 96 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cu3 Cu 0.34414(3) 0.44760(2) 0.57198(2) 0.01786(8) Uani 1 1 d . . . . .
Cu1 Cu 0.43146(3) 0.04546(2) 0.91854(2) 0.01777(8) Uani 1 1 d . . . . .
Cu2 Cu 0.31307(3) 0.05939(2) 0.98612(2) 0.01875(8) Uani 1 1 d . . . . .
Cu4 Cu 0.22382(3) 0.43136(2) 0.50512(2) 0.01937(8) Uani 1 1 d . . . . .
P2 P 0.59871(6) 0.05297(3) 0.92012(3) 0.01722(15) Uani 1 1 d . . . . .
P1 P 0.41521(6) 0.02083(3) 0.83546(3) 0.01758(16) Uani 1 1 d . . . . .
P3 P 0.33494(6) 0.07457(3) 1.07056(3) 0.01850(16) Uani 1 1 d . . . . .
P6 P 0.31536(6) 0.46886(3) 0.65476(3) 0.01960(16) Uani 1 1 d . . . . .
P5 P 0.50982(6) 0.43886(3) 0.57819(3) 0.01732(15) Uani 1 1 d . . . . .
P7 P 0.22275(6) 0.40888(3) 0.42124(3) 0.01910(16) Uani 1 1 d . . . . .
P8 P 0.05796(6) 0.43626(4) 0.51648(3) 0.02304(17) Uani 1 1 d D . . . .
P4 P 0.14643(6) 0.06420(4) 0.98262(3) 0.02310(17) Uani 1 1 d . . . . .
C97 C 0.3664(2) 0.11963(14) 0.93473(12) 0.0226(7) Uani 1 1 d . . . . .
C90 C 0.3759(2) -0.06326(15) 0.97975(12) 0.0273(7) Uani 1 1 d . . . . .
C7 C 0.4058(2) 0.07582(13) 0.78790(12) 0.0214(6) Uani 1 1 d . . . . .
C137 C 0.5721(2) 0.40018(13) 0.52805(12) 0.0201(6) Uani 1 1 d . . . . .
C14 C 0.5104(3) -0.07973(13) 0.81349(12) 0.0227(7) Uani 1 1 d . . . . .
H14 H 0.447232 -0.095408 0.818818 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6517(2) 0.09455(13) 0.97189(12) 0.0196(6) Uani 1 1 d . . . . .
C15 C 0.5877(3) -0.11395(14) 0.80362(12) 0.0246(7) Uani 1 1 d . . . . .
H15 H 0.577767 -0.153124 0.803046 0.030 Uiso 1 1 calc R U . . .
C201 C 0.2904(3) 0.36987(14) 0.54823(13) 0.0276(7) Uani 1 1 d D . . . .
C111 C 0.3008(2) 0.41130(14) 0.69952(12) 0.0226(7) Uani 1 1 d . . . . .
C40 C 0.6308(3) -0.05744(14) 0.94342(12) 0.0266(7) Uani 1 1 d . . . . .
H40 H 0.564422 -0.056247 0.954123 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6741(2) -0.01010(13) 0.92307(11) 0.0201(6) Uani 1 1 d . . . . .
C23 C 0.6363(2) 0.06330(13) 0.81515(11) 0.0190(6) Uani 1 1 d . . . . .
C181 C -0.0078(3) 0.50023(15) 0.50061(13) 0.0274(7) Uani 1 1 d . . . . .
C89 C 0.3795(2) -0.01622(14) 0.96494(12) 0.0229(7) Uani 1 1 d . . . . .
C32 C 0.6370(2) 0.08886(13) 0.86218(12) 0.0194(6) Uani 1 1 d . . . . .
C21 C 0.6966(2) -0.03387(13) 0.79714(11) 0.0214(7) Uani 1 1 d . . . . .
C193 C 0.2957(2) 0.50720(15) 0.52053(12) 0.0245(7) Uani 1 1 d . . . . .
C8 C 0.4352(3) 0.06935(16) 0.73818(13) 0.0292(7) Uani 1 1 d . . . . .
H8 H 0.462473 0.034849 0.727679 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6820(3) -0.09242(14) 0.79424(11) 0.0231(7) Uani 1 1 d . . . . .
C25 C 0.6610(3) 0.07163(15) 0.72188(12) 0.0288(8) Uani 1 1 d . . . . .
H25 H 0.648686 0.032938 0.717644 0.035 Uiso 1 1 calc R U . . .
C144 C 0.6811(3) 0.50257(15) 0.60186(12) 0.0266(7) Uani 1 1 d . . . . .
H144 H 0.709867 0.469319 0.614574 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7716(2) -0.01288(14) 0.90760(12) 0.0246(7) Uani 1 1 d . . . . .
H44 H 0.802338 0.019264 0.894029 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3102(2) -0.02443(13) 0.81948(12) 0.0221(7) Uani 1 1 d . . . . .
C83 C 0.0742(2) 0.00317(15) 1.00147(12) 0.0258(7) Uani 1 1 d . . . . .
C155 C 0.1965(3) 0.33715(14) 0.40109(13) 0.0239(7) Uani 1 1 d . . . . .
C22 C 0.6152(2) 0.00186(13) 0.80940(11) 0.0194(6) Uani 1 1 d . . . . .
C52 C 0.3553(3) 0.18760(14) 1.05801(13) 0.0293(8) Uani 1 1 d . . . . .
H52 H 0.367960 0.177568 1.024013 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3352(2) 0.14658(13) 1.09325(12) 0.0206(6) Uani 1 1 d . . . . .
C45 C 0.4456(2) 0.04524(14) 1.10047(12) 0.0217(6) Uani 1 1 d . . . . .
C112 C 0.3102(3) 0.41913(14) 0.75144(12) 0.0272(7) Uani 1 1 d . . . . .
H112 H 0.326521 0.454907 0.764333 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5226(2) -0.02069(13) 0.81596(11) 0.0193(6) Uani 1 1 d . . . . .
C98 C 0.3469(3) 0.16772(15) 0.92775(13) 0.0277(7) Uani 1 1 d . . . . .
C54 C 0.3373(3) 0.25849(15) 1.12143(14) 0.0337(8) Uani 1 1 d . . . . .
H54 H 0.337550 0.296648 1.130947 0.040 Uiso 1 1 calc R U . . .
C160 C 0.2003(3) 0.29482(14) 0.43727(13) 0.0270(7) Uani 1 1 d . . . . .
H160 H 0.218015 0.303255 0.471145 0.032 Uiso 1 1 calc R U . . .
C161 C 0.1256(2) 0.44962(14) 0.38932(11) 0.0221(6) Uani 1 1 d . . . . .
C9 C 0.4254(3) 0.11232(17) 0.70364(14) 0.0342(8) Uani 1 1 d . . . . .
H9 H 0.446745 0.107215 0.669915 0.041 Uiso 1 1 calc R U . . .
C88 C -0.0262(3) 0.00509(17) 1.01204(13) 0.0310(8) Uani 1 1 d . . . . .
H88 H -0.060315 0.039585 1.010432 0.037 Uiso 1 1 calc R U . . .
C149 C 0.3356(2) 0.42646(14) 0.38709(12) 0.0257(7) Uani 1 1 d . . . . .
C127 C 0.5271(2) 0.42177(13) 0.68436(12) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.3653(3) 0.12619(16) 0.80233(14) 0.0358(9) Uani 1 1 d . . . . .
H12 H 0.344488 0.131403 0.836127 0.043 Uiso 1 1 calc R U . . .
C125 C 0.5915(3) 0.51718(14) 0.70866(12) 0.0252(7) Uani 1 1 d . . . . .
C105 C 0.2101(3) 0.51491(14) 0.66814(13) 0.0264(7) Uani 1 1 d . . . . .
C186 C -0.1090(3) 0.50293(18) 0.49438(13) 0.0344(9) Uani 1 1 d . . . . .
H186 H -0.147006 0.469795 0.495866 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6590(2) 0.09536(14) 0.77116(12) 0.0226(7) Uani 1 1 d . . . . .
C152 C 0.5159(3) 0.45211(18) 0.34354(16) 0.0431(10) Uani 1 1 d . . . . .
H152 H 0.578375 0.460265 0.329649 0.052 Uiso 1 1 calc R U . . .
C66 C 0.1379(2) 0.05993(15) 1.10212(12) 0.0261(7) Uani 1 1 d . . . . .
C120 C 0.5798(3) 0.57598(15) 0.71100(12) 0.0276(7) Uani 1 1 d . . . . .
C142 C 0.6729(3) 0.39231(18) 0.52659(18) 0.0434(10) Uani 1 1 d . . . . .
H142 H 0.712593 0.403402 0.554455 0.052 Uiso 1 1 calc R U . . .
C124 C 0.6840(3) 0.49439(17) 0.72205(13) 0.0310(8) Uani 1 1 d . . . . .
H124 H 0.693104 0.455154 0.721449 0.037 Uiso 1 1 calc R U . . .
C162 C 0.1545(3) 0.49678(15) 0.36076(13) 0.0297(8) Uani 1 1 d . . . . .
H162 H 0.222378 0.504044 0.356028 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6843(3) -0.10640(15) 0.94814(14) 0.0345(8) Uani 1 1 d . . . . .
H41 H 0.654408 -0.138490 0.962351 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8240(3) -0.06223(16) 0.91185(12) 0.0302(8) Uani 1 1 d . . . . .
H43 H 0.890045 -0.063886 0.900616 0.036 Uiso 1 1 calc R U . . .
C143 C 0.5851(2) 0.50180(13) 0.58246(11) 0.0208(6) Uani 1 1 d . . . . .
C169 C -0.0457(3) 0.47535(14) 0.37499(12) 0.0272(7) Uani 1 1 d . . . . .
C150 C 0.3908(3) 0.47014(18) 0.40467(18) 0.0457(11) Uani 1 1 d . . . . .
H150 H 0.367943 0.491695 0.432253 0.055 Uiso 1 1 calc R U . . .
C58 C 0.2530(3) -0.01265(15) 1.12627(13) 0.0294(8) Uani 1 1 d . . . . .
H58 H 0.318543 -0.026178 1.127249 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2629(3) -0.05202(17) 0.85784(14) 0.0348(8) Uani 1 1 d . . . . .
H6 H 0.286346 -0.048104 0.891490 0.042 Uiso 1 1 calc R U . . .
C67 C 0.1121(2) 0.11418(16) 1.07805(13) 0.0285(8) Uani 1 1 d . . . . .
C194 C 0.3014(3) 0.55398(15) 0.50917(12) 0.0284(7) Uani 1 1 d D . . . .
C47 C 0.5947(3) -0.00836(18) 1.08986(14) 0.0356(9) Uani 1 1 d . . . . .
H47 H 0.636952 -0.029720 1.069073 0.043 Uiso 1 1 calc R U . . .
C126 C 0.5103(2) 0.48346(13) 0.69166(11) 0.0214(7) Uani 1 1 d . . . . .
C42 C 0.7807(3) -0.10879(15) 0.93228(14) 0.0350(9) Uani 1 1 d . . . . .
H42 H 0.817001 -0.142439 0.935482 0.042 Uiso 1 1 calc R U . . .
C117 C 0.4202(3) 0.50806(13) 0.68065(11) 0.0217(7) Uani 1 1 d . . . . .
C48 C 0.6190(3) 0.00106(16) 1.13954(14) 0.0318(8) Uani 1 1 d . . . . .
H48 H 0.678345 -0.013833 1.152949 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5582(3) 0.03186(15) 1.17008(13) 0.0306(8) Uani 1 1 d . . . . .
H49 H 0.575902 0.038136 1.204346 0.037 Uiso 1 1 calc R U . . .
C91 C 0.3681(3) -0.12068(16) 0.99466(15) 0.0378(9) Uani 1 1 d . . . . .
C153 C 0.4612(3) 0.4094(2) 0.32491(15) 0.0440(10) Uani 1 1 d . . . . .
H153 H 0.484791 0.388292 0.297203 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7232(3) 0.14902(15) 1.05782(13) 0.0317(8) Uani 1 1 d . . . . .
H36 H 0.747308 0.167552 1.087057 0.038 Uiso 1 1 calc R U . . .
C114 C 0.2726(3) 0.32287(17) 0.76595(16) 0.0407(10) Uani 1 1 d . . . . .
H114 H 0.258993 0.293231 0.788595 0.049 Uiso 1 1 calc R U . . .
C76 C 0.1106(2) 0.12068(15) 1.02585(14) 0.0277(7) Uani 1 1 d . . . . .
C75 C 0.0957(3) 0.17459(17) 1.00510(16) 0.0355(9) Uani 1 1 d . . . . .
H75 H 0.097684 0.179288 0.969539 0.043 Uiso 1 1 calc R U . . .
C136 C 0.5325(2) 0.39867(13) 0.63615(12) 0.0192(6) Uani 1 1 d . . . . .
C19 C 0.8687(3) -0.04786(16) 0.77654(13) 0.0298(7) Uani 1 1 d . . . . .
H19 H 0.932191 -0.033028 0.770467 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7930(3) -0.01309(14) 0.78811(12) 0.0255(7) Uani 1 1 d . . . . .
H20 H 0.804685 0.025860 0.790212 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5885(3) 0.11613(17) 1.00689(15) 0.0362(9) Uani 1 1 d . . . . .
H38 H 0.519554 0.113291 1.001619 0.043 Uiso 1 1 calc R U . . .
C118 C 0.4115(3) 0.56719(14) 0.68475(12) 0.0256(7) Uani 1 1 d . . . . .
H118 H 0.349940 0.584198 0.677538 0.031 Uiso 1 1 calc R U . . .
C128 C 0.5346(2) 0.38605(14) 0.72773(12) 0.0235(7) Uani 1 1 d . . . . .
C106 C 0.1693(3) 0.54382(19) 0.62806(15) 0.0435(10) Uani 1 1 d . . . . .
H106 H 0.195494 0.538935 0.595228 0.052 Uiso 1 1 calc R U . . .
C170 C 0.0264(2) 0.43882(13) 0.39669(11) 0.0224(6) Uani 1 1 d . . . . .
C135 C 0.5379(3) 0.33969(14) 0.63080(13) 0.0252(7) Uani 1 1 d . . . . .
H135 H 0.541193 0.323894 0.597997 0.030 Uiso 1 1 calc R U . . .
C87 C -0.0759(3) -0.04274(19) 1.02476(14) 0.0373(9) Uani 1 1 d . . . . .
H87 H -0.144104 -0.041064 1.031926 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3570(4) 0.24340(16) 1.07219(15) 0.0408(10) Uani 1 1 d . . . . .
H53 H 0.371705 0.271259 1.047938 0.049 Uiso 1 1 calc R U . . .
C57 C 0.2337(2) 0.03985(14) 1.10410(12) 0.0231(7) Uani 1 1 d . . . . .
C26 C 0.6803(3) 0.10396(17) 0.68058(14) 0.0391(9) Uani 1 1 d . . . . .
H26 H 0.680137 0.087511 0.647978 0.047 Uiso 1 1 calc R U . . .
C63 C -0.1115(3) 0.0171(2) 1.14641(17) 0.0549(13) Uani 1 1 d . . . . .
H63 H -0.176798 0.031124 1.146890 0.066 Uiso 1 1 calc R U . . .
C69 C 0.0851(3) 0.1562(2) 1.16320(15) 0.0421(10) Uani 1 1 d . . . . .
H69 H 0.096500 0.121014 1.178572 0.051 Uiso 1 1 calc R U . . .
C172 C -0.0467(3) 0.34196(15) 0.39542(15) 0.0295(8) Uani 1 1 d . . . . .
C68 C 0.0897(3) 0.16142(17) 1.10974(15) 0.0353(9) Uani 1 1 d . . . . .
C129 C 0.5371(3) 0.40762(16) 0.77814(13) 0.0289(7) Uani 1 1 d . . . . .
H129 H 0.537492 0.446779 0.783337 0.035 Uiso 1 1 calc R U . . .
C99 C 0.3229(3) 0.22614(15) 0.92170(13) 0.0337(9) Uani 1 1 d . . . . .
C180 C 0.0028(2) 0.38215(14) 0.47661(13) 0.0246(7) Uani 1 1 d . . . . .
C173 C -0.0633(3) 0.34538(16) 0.34295(16) 0.0351(9) Uani 1 1 d . . . . .
H173 H -0.048050 0.378917 0.325660 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7627(3) -0.12752(15) 0.78251(12) 0.0288(8) Uani 1 1 d . . . . .
H17 H 0.753501 -0.166714 0.780896 0.035 Uiso 1 1 calc R U . . .
C134 C 0.5385(3) 0.30539(14) 0.67197(14) 0.0307(8) Uani 1 1 d . . . . .
H134 H 0.539619 0.266151 0.667328 0.037 Uiso 1 1 calc R U . . .
C113 C 0.2960(3) 0.37518(16) 0.78431(13) 0.0323(8) Uani 1 1 d . . . . .
H113 H 0.302193 0.380947 0.819637 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3160(2) 0.16214(15) 1.14291(13) 0.0257(7) Uani 1 1 d . . . . .
H56 H 0.301989 0.134410 1.167402 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2748(3) -0.03012(18) 0.77028(15) 0.0394(9) Uani 1 1 d . . . . .
H2 H 0.306262 -0.011210 0.743389 0.047 Uiso 1 1 calc R U . . .
C156 C 0.1699(3) 0.32393(15) 0.35163(13) 0.0270(7) Uani 1 1 d . . . . .
H156 H 0.165345 0.352571 0.326996 0.032 Uiso 1 1 calc R U . . .
C64 C -0.0376(3) 0.0481(2) 1.12607(14) 0.0425(10) Uani 1 1 d . . . . .
H64 H -0.052135 0.083778 1.112434 0.051 Uiso 1 1 calc R U . . .
C179 C -0.0182(3) 0.32993(16) 0.49994(15) 0.0319(8) Uani 1 1 d . . . . .
H179 H -0.008766 0.325867 0.535294 0.038 Uiso 1 1 calc R U . . .
C171 C -0.0069(2) 0.38757(14) 0.42470(13) 0.0235(7) Uani 1 1 d . . . . .
C62 C -0.0904(4) -0.0352(3) 1.16643(17) 0.0602(16) Uani 1 1 d . . . . .
H62 H -0.142283 -0.056768 1.180110 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4711(3) 0.05381(14) 1.15090(12) 0.0264(7) Uani 1 1 d . . . . .
H50 H 0.428971 0.074657 1.172177 0.032 Uiso 1 1 calc R U . . .
C168 C -0.1480(3) 0.46715(16) 0.38143(14) 0.0340(9) Uani 1 1 d . . . . .
H168 H -0.170475 0.436007 0.400226 0.041 Uiso 1 1 calc R U . . .
C140 C 0.6613(3) 0.35169(17) 0.44487(15) 0.0385(10) Uani 1 1 d . . . . .
H140 H 0.691539 0.334596 0.416631 0.046 Uiso 1 1 calc R U . . .
C148 C 0.5445(3) 0.55089(14) 0.56437(13) 0.0288(7) Uani 1 1 d . . . . .
H148 H 0.479305 0.550952 0.551354 0.035 Uiso 1 1 calc R U . . .
C133 C 0.5374(3) 0.32752(15) 0.72128(13) 0.0277(7) Uani 1 1 d . . . . .
C46 C 0.5079(3) 0.01350(16) 1.07015(13) 0.0299(8) Uani 1 1 d . . . . .
H46 H 0.490853 0.006827 1.035866 0.036 Uiso 1 1 calc R U . . .
C164 C -0.0142(3) 0.52251(15) 0.34663(13) 0.0326(8) Uani 1 1 d . . . . .
C78 C 0.1423(3) 0.07301(17) 0.87889(14) 0.0340(8) Uani 1 1 d . . . . .
H78 H 0.208778 0.061313 0.881655 0.041 Uiso 1 1 calc R U . . .
C145 C 0.7338(3) 0.55173(17) 0.60248(13) 0.0331(8) Uani 1 1 d . . . . .
H145 H 0.799091 0.552061 0.615341 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6560(2) 0.14734(14) 0.86588(13) 0.0246(7) Uani 1 1 d . . . . .
H31 H 0.653957 0.164990 0.897936 0.030 Uiso 1 1 calc R U . . .
C55 C 0.3172(3) 0.21775(16) 1.15671(13) 0.0295(8) Uani 1 1 d . . . . .
H55 H 0.304182 0.227970 1.190625 0.035 Uiso 1 1 calc R U . . .
C121 C 0.6619(3) 0.60993(17) 0.72481(13) 0.0352(9) Uani 1 1 d . . . . .
H121 H 0.655133 0.649313 0.725768 0.042 Uiso 1 1 calc R U . . .
C157 C 0.1500(3) 0.26926(16) 0.33819(14) 0.0333(8) Uani 1 1 d . . . . .
H157 H 0.134227 0.260379 0.304159 0.040 Uiso 1 1 calc R U . . .
C132 C 0.5366(3) 0.29189(16) 0.76478(14) 0.0350(8) Uani 1 1 d . . . . .
H132 H 0.535286 0.252589 0.760525 0.042 Uiso 1 1 calc R U . . .
C119 C 0.4883(3) 0.59965(14) 0.69860(13) 0.0294(8) Uani 1 1 d . . . . .
H119 H 0.480273 0.638941 0.699972 0.035 Uiso 1 1 calc R U . . .
C77 C 0.0887(3) 0.08267(15) 0.92216(13) 0.0284(7) Uani 1 1 d . . . . .
C18 C 0.8528(3) -0.10562(15) 0.77357(13) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.905783 -0.129602 0.765219 0.035 Uiso 1 1 calc R U . . .
C141 C 0.7164(3) 0.36814(18) 0.48437(18) 0.0447(11) Uani 1 1 d . . . . .
H141 H 0.785603 0.363294 0.483582 0.054 Uiso 1 1 calc R U . . .
C131 C 0.5376(3) 0.31419(17) 0.81247(14) 0.0383(9) Uani 1 1 d . . . . .
H131 H 0.537503 0.290366 0.841088 0.046 Uiso 1 1 calc R U . . .
C116 C 0.2825(3) 0.35808(16) 0.68105(14) 0.0364(9) Uani 1 1 d . . . . .
H116 H 0.278990 0.351785 0.645705 0.044 Uiso 1 1 calc R U . . .
C84 C 0.1229(3) -0.04781(17) 1.00388(15) 0.0361(8) Uani 1 1 d . . . . .
H84 H 0.191063 -0.049602 0.996606 0.043 Uiso 1 1 calc R U . . .
C151 C 0.4803(4) 0.4832(2) 0.3824(2) 0.0613(14) Uani 1 1 d . . . . .
H151 H 0.516965 0.514168 0.394389 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1814(3) -0.08554(19) 0.84825(17) 0.0450(10) Uani 1 1 d . . . . .
H5 H 0.150040 -0.104666 0.875072 0.054 Uiso 1 1 calc R U . . .
C167 C -0.2152(3) 0.50352(18) 0.36093(17) 0.0446(11) Uani 1 1 d . . . . .
H167 H -0.283393 0.497714 0.366307 0.053 Uiso 1 1 calc R U . . .
C107 C 0.0903(3) 0.5801(2) 0.63498(17) 0.0502(12) Uani 1 1 d . . . . .
H107 H 0.064614 0.600590 0.607196 0.060 Uiso 1 1 calc R U . . .
C59 C 0.1803(3) -0.04417(17) 1.14618(13) 0.0385(9) Uani 1 1 d . . . . .
H59 H 0.195311 -0.079570 1.160291 0.046 Uiso 1 1 calc R U . . .
C159 C 0.1780(3) 0.24014(15) 0.42346(15) 0.0359(9) Uani 1 1 d . . . . .
H159 H 0.179948 0.211474 0.448161 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6770(3) 0.17802(14) 0.82429(14) 0.0289(8) Uani 1 1 d . . . . .
H30 H 0.690079 0.216722 0.827721 0.035 Uiso 1 1 calc R U . . .
C86 C -0.0272(3) -0.0932(2) 1.02719(16) 0.0445(10) Uani 1 1 d . . . . .
H86 H -0.061911 -0.126153 1.035951 0.053 Uiso 1 1 calc R U . . .
C73 C 0.0733(3) 0.21424(18) 1.08824(17) 0.0414(10) Uani 1 1 d . . . . .
C123 C 0.7608(3) 0.52832(18) 0.73589(15) 0.0396(9) Uani 1 1 d . . . . .
H123 H 0.822060 0.512216 0.745099 0.048 Uiso 1 1 calc R U . . .
C65 C 0.0607(3) 0.02811(18) 1.12486(13) 0.0337(9) Uani 1 1 d . . . . .
C82 C -0.0079(3) 0.1022(2) 0.91710(15) 0.0414(10) Uani 1 1 d . . . . .
H82 H -0.045095 0.110457 0.946364 0.050 Uiso 1 1 calc R U . . .
C81 C -0.0496(3) 0.1096(2) 0.86973(17) 0.0474(11) Uani 1 1 d . . . . .
H81 H -0.115336 0.122565 0.866637 0.057 Uiso 1 1 calc R U . . .
C104 C 0.3907(4) 0.26759(17) 0.93597(15) 0.0456(11) Uani 1 1 d . . . . .
H104 H 0.454078 0.257356 0.948053 0.055 Uiso 1 1 calc R U . . .
C163 C 0.0869(3) 0.53170(16) 0.34008(14) 0.0359(9) Uani 1 1 d . . . . .
H163 H 0.108275 0.562803 0.320898 0.043 Uiso 1 1 calc R U . . .
C177 C -0.0685(3) 0.29105(16) 0.41989(16) 0.0363(9) Uani 1 1 d . . . . .
C100 C 0.2326(4) 0.24267(19) 0.90250(15) 0.0440(10) Uani 1 1 d . . . . .
H100 H 0.187478 0.215300 0.890787 0.053 Uiso 1 1 calc R U . . .
C61 C 0.0037(4) -0.0565(2) 1.16697(15) 0.0521(12) Uani 1 1 d . . . . .
H61 H 0.016280 -0.092101 1.181183 0.062 Uiso 1 1 calc R U . . .
C122 C 0.7501(3) 0.58582(19) 0.73665(15) 0.0414(10) Uani 1 1 d . . . . .
H122 H 0.804593 0.608646 0.745464 0.050 Uiso 1 1 calc R U . . .
C146 C 0.6922(3) 0.60043(17) 0.58452(15) 0.0396(10) Uani 1 1 d . . . . .
H146 H 0.728476 0.634221 0.585609 0.048 Uiso 1 1 calc R U . . .
C138 C 0.5171(3) 0.3834(2) 0.48743(15) 0.0428(10) Uani 1 1 d . . . . .
H138 H 0.447735 0.387926 0.487666 0.051 Uiso 1 1 calc R U . . .
C185 C -0.1550(3) 0.5538(2) 0.48597(14) 0.0457(11) Uani 1 1 d . . . . .
H185 H -0.224282 0.555231 0.481535 0.055 Uiso 1 1 calc R U . . .
C74 C 0.0783(3) 0.22050(19) 1.03543(19) 0.0447(10) Uani 1 1 d . . . . .
H74 H 0.069709 0.256233 1.020631 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3550(4) 0.16912(17) 0.76762(16) 0.0467(11) Uani 1 1 d . . . . .
H11 H 0.327100 0.203559 0.777847 0.056 Uiso 1 1 calc R U . . .
C178 C -0.0514(3) 0.28589(17) 0.47241(17) 0.0407(9) Uani 1 1 d . . . . .
H178 H -0.063245 0.251263 0.488615 0.049 Uiso 1 1 calc R U . . .
C154 C 0.3710(3) 0.3963(2) 0.34605(14) 0.0415(10) Uani 1 1 d . . . . .
H154 H 0.333117 0.366543 0.332459 0.050 Uiso 1 1 calc R U . . .
C60 C 0.0819(3) -0.02470(19) 1.14609(14) 0.0412(10) Uani 1 1 d . . . . .
C29 C 0.6796(3) 0.15322(14) 0.77595(14) 0.0276(7) Uani 1 1 d . . . . .
C182 C 0.0471(3) 0.54903(18) 0.49760(19) 0.0507(11) Uani 1 1 d . . . . .
H182 H 0.116520 0.547722 0.501190 0.061 Uiso 1 1 calc R U . . .
C187 C 0.0168(3) 0.4238(2) 0.58133(11) 0.0291(15) Uani 0.706(7) 1 d DG . P A 1
C188 C -0.0648(3) 0.4501(2) 0.60167(13) 0.058(2) Uani 0.706(7) 1 d DG . P A 1
H188 H -0.103923 0.474011 0.581237 0.070 Uiso 0.706(7) 1 calc R U P A 1
C189 C -0.0890(3) 0.4415(3) 0.65190(14) 0.087(4) Uani 0.706(7) 1 d DG . P A 1
H189 H -0.144791 0.459458 0.665803 0.105 Uiso 0.706(7) 1 calc R U P A 1
C190 C -0.0317(4) 0.4065(3) 0.68180(11) 0.077(3) Uani 0.706(7) 1 d G . P A 1
H190 H -0.048335 0.400573 0.716130 0.093 Uiso 0.706(7) 1 calc R U P A 1
C191 C 0.0498(3) 0.3801(2) 0.66146(14) 0.063(2) Uani 0.706(7) 1 d DG . P A 1
H191 H 0.088990 0.356241 0.681892 0.075 Uiso 0.706(7) 1 calc R U P A 1
C192 C 0.0741(3) 0.3888(2) 0.61123(14) 0.0428(16) Uani 0.706(7) 1 d DG . P A 1
H192 H 0.129860 0.370793 0.597325 0.051 Uiso 0.706(7) 1 calc R U P A 1
C214 C 0.3816(4) 0.6826(2) 0.81535(19) 0.0551(13) Uani 1 1 d . . . . .
H214 H 0.438687 0.659911 0.813924 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6250(3) 0.1424(2) 1.05035(16) 0.0468(11) Uani 1 1 d . . . . .
H37 H 0.580474 0.155677 1.074994 0.056 Uiso 1 1 calc R U . . .
C101 C 0.2067(4) 0.2991(2) 0.90006(18) 0.0565(13) Uani 1 1 d . . . . .
H101 H 0.143567 0.309947 0.888140 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7515(3) 0.1007(2) 0.98044(18) 0.0514(13) Uani 1 1 d . . . . .
H34 H 0.796689 0.085508 0.957006 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1460(3) -0.09080(17) 0.79889(16) 0.0401(9) Uani 1 1 d . . . . .
H4 H 0.089809 -0.113045 0.791936 0.048 Uiso 1 1 calc R U . . .
C108 C 0.0502(3) 0.5862(2) 0.68154(17) 0.0489(11) Uani 1 1 d . . . . .
H108 H -0.006902 0.608343 0.685892 0.059 Uiso 1 1 calc R U . . .
C96 C 0.3396(4) -0.13698(19) 1.04212(17) 0.0492(11) Uani 1 1 d . . . . .
H96 H 0.328030 -0.109233 1.066931 0.059 Uiso 1 1 calc R U . . .
C80 C 0.0043(3) 0.0983(2) 0.82700(16) 0.0448(10) Uani 1 1 d . . . . .
H80 H -0.024762 0.102970 0.794573 0.054 Uiso 1 1 calc R U . . .
C04V C 0.3136(7) 0.3209(3) 0.5515(3) 0.0191(17) Uani 0.547(8) 1 d D . P B 1
C115 C 0.2693(4) 0.31397(18) 0.71450(17) 0.0470(11) Uani 1 1 d . . . . .
H115 H 0.257933 0.277502 0.701818 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7003(3) 0.18526(16) 0.73204(15) 0.0374(9) Uani 1 1 d . . . . .
H28 H 0.714156 0.223902 0.735188 0.045 Uiso 1 1 calc R U . . .
C219 C 0.6017(4) 0.2390(2) 0.3530(2) 0.0617(14) Uani 1 1 d . . . . .
H219 H 0.663535 0.233463 0.369020 0.074 Uiso 1 1 calc R U . . .
C85 C 0.0729(3) -0.0958(2) 1.01676(18) 0.0467(10) Uani 1 1 d . . . . .
H85 H 0.106709 -0.130369 1.018507 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7004(4) 0.16103(18) 0.68569(16) 0.0454(11) Uani 1 1 d . . . . .
H27 H 0.714156 0.182807 0.656664 0.054 Uiso 1 1 calc R U . . .
C130 C 0.5389(3) 0.37257(17) 0.81895(13) 0.0358(9) Uani 1 1 d . . . . .
H130 H 0.541084 0.387760 0.852035 0.043 Uiso 1 1 calc R U . . .
C110 C 0.1711(4) 0.5243(2) 0.71520(18) 0.0631(16) Uani 1 1 d . . . . .
H110 H 0.198558 0.505905 0.743710 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3852(3) 0.16215(17) 0.71790(15) 0.0377(9) Uani 1 1 d . . . . .
H10 H 0.377971 0.191583 0.694199 0.045 Uiso 1 1 calc R U . . .
C147 C 0.5984(3) 0.59996(16) 0.56510(15) 0.0386(9) Uani 1 1 d . . . . .
H147 H 0.570318 0.633306 0.552150 0.046 Uiso 1 1 calc R U . . .
C79 C 0.1001(3) 0.0802(2) 0.83132(15) 0.0467(11) Uani 1 1 d . . . . .
H79 H 0.137207 0.072619 0.801910 0.056 Uiso 1 1 calc R U . . .
C70 C 0.0643(3) 0.2016(2) 1.1926(2) 0.0553(13) Uani 1 1 d . . . . .
H70 H 0.059596 0.197240 1.228128 0.066 Uiso 1 1 calc R U . . .
C158 C 0.1532(3) 0.22737(15) 0.37441(16) 0.0386(9) Uani 1 1 d . . . . .
H158 H 0.138223 0.190017 0.365307 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1931(3) -0.0636(2) 0.76055(16) 0.0500(11) Uani 1 1 d . . . . .
H3 H 0.169706 -0.067638 0.726892 0.060 Uiso 1 1 calc R U . . .
C109 C 0.0924(4) 0.5603(3) 0.72165(19) 0.0729(18) Uani 1 1 d . . . . .
H109 H 0.067850 0.566832 0.754560 0.087 Uiso 1 1 calc R U . . .
C103 C 0.3648(5) 0.32392(19) 0.93238(16) 0.0568(14) Uani 1 1 d . . . . .
H103 H 0.410769 0.351829 0.941976 0.068 Uiso 1 1 calc R U . . .
C174 C -0.1012(3) 0.30107(19) 0.31639(18) 0.0485(11) Uani 1 1 d . . . . .
H174 H -0.113237 0.304748 0.281204 0.058 Uiso 1 1 calc R U . . .
C72 C 0.0539(3) 0.2610(2) 1.1204(2) 0.0539(13) Uani 1 1 d . . . . .
H72 H 0.043803 0.296927 1.106215 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7867(3) 0.1286(2) 1.02264(18) 0.0480(12) Uani 1 1 d . . . . .
H35 H 0.855484 0.133672 1.027122 0.058 Uiso 1 1 calc R U . . .
C165 C -0.0865(3) 0.55849(18) 0.32496(15) 0.0434(10) Uani 1 1 d . . . . .
H165 H -0.066195 0.589416 0.305245 0.052 Uiso 1 1 calc R U . . .
C175 C -0.1222(4) 0.25078(19) 0.3403(2) 0.0555(13) Uani 1 1 d . . . . .
H175 H -0.147966 0.220312 0.321569 0.067 Uiso 1 1 calc R U . . .
C102 C 0.2741(5) 0.3389(2) 0.91518(17) 0.0614(15) Uani 1 1 d . . . . .
H102 H 0.256869 0.377201 0.913570 0.074 Uiso 1 1 calc R U . . .
C176 C -0.1054(3) 0.24572(18) 0.3910(2) 0.0509(12) Uani 1 1 d . . . . .
H176 H -0.118591 0.211240 0.407138 0.061 Uiso 1 1 calc R U . . .
C139 C 0.5631(4) 0.3594(2) 0.44520(16) 0.0526(12) Uani 1 1 d . . . . .
H139 H 0.524734 0.348573 0.416777 0.063 Uiso 1 1 calc R U . . .
C166 C -0.1841(4) 0.54922(19) 0.33208(17) 0.0507(12) Uani 1 1 d . . . . .
H166 H -0.231197 0.573719 0.317512 0.061 Uiso 1 1 calc R U . . .
C218 C 0.5144(5) 0.2325(3) 0.3798(2) 0.0722(17) Uani 1 1 d . . . . .
H218 H 0.517648 0.221610 0.414276 0.087 Uiso 1 1 calc R U . . .
C220 C 0.5961(5) 0.2536(2) 0.3031(2) 0.0623(14) Uani 1 1 d . . . . .
H220 H 0.654218 0.258166 0.283926 0.075 Uiso 1 1 calc R U . . .
C209 C 0.2957(5) 0.6627(3) 0.7968(2) 0.0650(14) Uani 1 1 d . . . . .
H209 H 0.293223 0.626525 0.782380 0.078 Uiso 1 1 calc R U . . .
C211 C 0.2182(4) 0.7470(2) 0.8190(2) 0.0611(14) Uani 1 1 d . . . . .
H211 H 0.160020 0.768826 0.820167 0.073 Uiso 1 1 calc R U . . .
C95 C 0.3273(4) -0.1924(2) 1.05492(19) 0.0577(13) Uani 1 1 d . . . . .
H95 H 0.305590 -0.202320 1.087697 0.069 Uiso 1 1 calc R U . . .
C184 C -0.1015(4) 0.6016(2) 0.48406(19) 0.0603(15) Uani 1 1 d . . . . .
H184 H -0.133380 0.636423 0.479124 0.072 Uiso 1 1 calc R U . . .
C213 C 0.3881(4) 0.7355(3) 0.83650(19) 0.0621(15) Uani 1 1 d . . . . .
H213 H 0.448529 0.748836 0.849954 0.075 Uiso 1 1 calc R U . . .
C71 C 0.0499(3) 0.2538(2) 1.1713(2) 0.0605(15) Uani 1 1 d . . . . .
H71 H 0.037235 0.284857 1.192435 0.073 Uiso 1 1 calc R U . . .
C210 C 0.2140(4) 0.6939(2) 0.7986(2) 0.0617(14) Uani 1 1 d . . . . .
H210 H 0.153592 0.679637 0.785880 0.074 Uiso 1 1 calc R U . . .
C212 C 0.3035(4) 0.7688(2) 0.83754(19) 0.0593(13) Uani 1 1 d . . . . .
H212 H 0.305576 0.805517 0.850812 0.071 Uiso 1 1 calc R U . . .
C05V C 0.3341(4) 0.26209(13) 0.55999(18) 0.0289(18) Uani 0.547(8) 1 d DG . P B 1
C2AA C 0.2645(4) 0.2286(2) 0.5832(2) 0.044(2) Uani 0.547(8) 1 d DG . P B 1
H2AA H 0.204027 0.244161 0.593942 0.052 Uiso 0.547(8) 1 calc R U P B 1
C1AA C 0.2834(5) 0.17226(19) 0.5907(2) 0.069(4) Uani 0.547(8) 1 d DG . P B 1
H1AA H 0.235853 0.149351 0.606561 0.083 Uiso 0.547(8) 1 calc R U P B 1
C0AA C 0.3719(6) 0.14946(14) 0.5750(2) 0.085(5) Uani 0.547(8) 1 d DG . P B 1
H0AA H 0.384850 0.110965 0.580104 0.102 Uiso 0.547(8) 1 calc R U P B 1
C237 C 0.4415(5) 0.1830(2) 0.5518(2) 0.063(3) Uani 0.547(8) 1 d DG . P B 1
H237 H 0.502023 0.167388 0.541027 0.076 Uiso 0.547(8) 1 calc R U P B 1
C236 C 0.4226(4) 0.23929(19) 0.54427(18) 0.044(2) Uani 0.547(8) 1 d DG . P B 1
H236 H 0.470199 0.262198 0.528408 0.053 Uiso 0.547(8) 1 calc R U P B 1
C183 C 0.0004(5) 0.5994(2) 0.4894(2) 0.0726(19) Uani 1 1 d . . . . .
H183 H 0.038006 0.632659 0.487334 0.087 Uiso 1 1 calc R U . . .
C92 C 0.3970(5) -0.1628(2) 0.9610(2) 0.0650(15) Uani 1 1 d . . . . .
H92 H 0.424123 -0.152917 0.929270 0.078 Uiso 1 1 calc R U . . .
C217 C 0.4263(5) 0.2412(2) 0.3583(2) 0.0695(17) Uani 1 1 d . . . . .
H217 H 0.368052 0.237186 0.377418 0.083 Uiso 1 1 calc R U . . .
C94 C 0.3468(6) -0.2331(2) 1.0197(2) 0.0746(18) Uani 1 1 d . . . . .
H94 H 0.333403 -0.271127 1.026988 0.090 Uiso 1 1 calc R U . . .
C216 C 0.4210(5) 0.2558(2) 0.3087(2) 0.0729(17) Uani 1 1 d . . . . .
H216 H 0.358835 0.262012 0.293190 0.087 Uiso 1 1 calc R U . . .
C215 C 0.5047(5) 0.2615(2) 0.2811(2) 0.0773(19) Uani 1 1 d . . . . .
H215 H 0.500074 0.270991 0.246340 0.093 Uiso 1 1 calc R U . . .
C93 C 0.3863(6) -0.2179(2) 0.9734(2) 0.083(2) Uani 1 1 d . . . . .
H93 H 0.406022 -0.245926 0.950270 0.099 Uiso 1 1 calc R U . . .
C1A C -0.0010(6) 0.4138(4) 0.5774(3) 0.027(5) Uiso 0.294(7) 1 d DG . P A 2
C1B C -0.0988(6) 0.3984(4) 0.5827(3) 0.036(3) Uiso 0.294(7) 1 d DG . P A 2
H1B H -0.139837 0.394972 0.553683 0.043 Uiso 0.294(7) 1 calc R U P A 2
C1C C -0.1366(5) 0.3880(4) 0.6303(3) 0.040(4) Uiso 0.294(7) 1 d DG . P A 2
H1C H -0.203489 0.377419 0.633883 0.048 Uiso 0.294(7) 1 calc R U P A 2
C1D C -0.0766(7) 0.3930(4) 0.6727(3) 0.043(4) Uiso 0.294(7) 1 d G . P A 2
H1D H -0.102483 0.385861 0.705281 0.051 Uiso 0.294(7) 1 calc R U P A 2
C1E C 0.0212(7) 0.4084(5) 0.6675(3) 0.046(4) Uiso 0.294(7) 1 d DG . P A 2
H1E H 0.062176 0.411856 0.696480 0.056 Uiso 0.294(7) 1 calc R U P A 2
C1F C 0.0590(5) 0.4189(4) 0.6199(4) 0.033(3) Uiso 0.294(7) 1 d DG . P A 2
H1F H 0.125831 0.429409 0.616281 0.040 Uiso 0.294(7) 1 calc R U P A 2
C195 C 0.3217(4) 0.61255(13) 0.49631(17) 0.0228(15) Uani 0.539(5) 1 d DG . P C 1
C196 C 0.3773(4) 0.62838(16) 0.45495(16) 0.0374(18) Uani 0.539(5) 1 d DG . P C 1
H196 H 0.408092 0.600850 0.434731 0.045 Uiso 0.539(5) 1 calc R U P C 1
C197 C 0.3880(4) 0.68448(18) 0.44319(17) 0.0416(19) Uani 0.539(5) 1 d DG . P C 1
H197 H 0.425999 0.695295 0.414920 0.050 Uiso 0.539(5) 1 calc R U P C 1
C198 C 0.3430(5) 0.72476(13) 0.4728(2) 0.048(2) Uani 0.539(5) 1 d DG . P C 1
H198 H 0.350241 0.763100 0.464730 0.058 Uiso 0.539(5) 1 calc R U P C 1
C199 C 0.2873(5) 0.70893(16) 0.5141(2) 0.054(3) Uani 0.539(5) 1 d DG . P C 1
H199 H 0.256574 0.736459 0.534350 0.064 Uiso 0.539(5) 1 calc R U P C 1
C200 C 0.2767(4) 0.65283(18) 0.52590(17) 0.0372(18) Uani 0.539(5) 1 d DG . P C 1
H200 H 0.238666 0.642013 0.554162 0.045 Uiso 0.539(5) 1 calc R U P C 1
C1G C 0.2826(5) 0.61385(18) 0.4951(2) 0.022(2) Uiso 0.461(5) 1 d DG . P C 2
C1L C 0.2298(4) 0.62835(19) 0.45199(19) 0.0326(19) Uiso 0.461(5) 1 d DG . P C 2
H1L H 0.199936 0.600209 0.431865 0.039 Uiso 0.461(5) 1 calc R U P C 2
C1K C 0.2206(4) 0.6840(2) 0.43831(18) 0.038(2) Uiso 0.461(5) 1 d DG . P C 2
H1K H 0.184532 0.693940 0.408841 0.046 Uiso 0.461(5) 1 calc R U P C 2
C1J C 0.2643(5) 0.72521(17) 0.4678(2) 0.042(2) Uiso 0.461(5) 1 d DG . P C 2
H1J H 0.258010 0.763261 0.458405 0.051 Uiso 0.461(5) 1 calc R U P C 2
C1I C 0.3171(5) 0.7107(2) 0.5109(2) 0.043(3) Uiso 0.461(5) 1 d DG . P C 2
H1I H 0.346893 0.738851 0.530993 0.051 Uiso 0.461(5) 1 calc R U P C 2
C1H C 0.3262(5) 0.6550(3) 0.5245(2) 0.036(2) Uiso 0.461(5) 1 d DG . P C 2
H1H H 0.362298 0.645120 0.554017 0.043 Uiso 0.461(5) 1 calc R U P C 2
C202 C 0.2864(9) 0.3221(4) 0.5599(5) 0.026(3) Uiso 0.453(8) 1 d D . P B 2
C203 C 0.2876(5) 0.26204(17) 0.5687(2) 0.027(2) Uiso 0.453(8) 1 d DG . P B 2
C204 C 0.2170(4) 0.2397(2) 0.6004(2) 0.032(2) Uiso 0.453(8) 1 d DG . P B 2
H204 H 0.168666 0.263155 0.614972 0.038 Uiso 0.453(8) 1 calc R U P B 2
C205 C 0.2170(4) 0.1829(2) 0.6109(2) 0.040(2) Uiso 0.453(8) 1 d DG . P B 2
H205 H 0.168705 0.167617 0.632569 0.048 Uiso 0.453(8) 1 calc R U P B 2
C206 C 0.2877(5) 0.14853(17) 0.5897(2) 0.034(2) Uiso 0.453(8) 1 d DG . P B 2
H206 H 0.287709 0.109746 0.596794 0.041 Uiso 0.453(8) 1 calc R U P B 2
C207 C 0.3584(4) 0.1709(2) 0.5579(2) 0.038(2) Uiso 0.453(8) 1 d DG . P B 2
H207 H 0.406675 0.147413 0.543423 0.046 Uiso 0.453(8) 1 calc R U P B 2
C208 C 0.3583(4) 0.2277(2) 0.5475(2) 0.032(2) Uiso 0.453(8) 1 d DG . P B 2
H208 H 0.406637 0.242951 0.525825 0.038 Uiso 0.453(8) 1 calc 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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
P6 Cu3 Cu4 127.89(3) . . ?
P5 Cu3 Cu4 134.46(3) . . ?
P5 Cu3 P6 97.36(3) . . ?
C201 Cu3 Cu4 53.74(9) . . ?
C201 Cu3 P6 115.08(11) . . ?
C201 Cu3 P5 106.46(10) . . ?
C193 Cu3 Cu4 54.89(9) . . ?
C193 Cu3 P6 114.81(9) . . ?
C193 Cu3 P5 114.89(10) . . ?
C193 Cu3 C201 107.85(13) . . ?
P2 Cu1 Cu2 129.72(3) . . ?
P2 Cu1 P1 97.31(3) . . ?
P1 Cu1 Cu2 132.97(3) . . ?
C97 Cu1 Cu2 55.60(9) . . ?
C97 Cu1 P2 111.23(10) . . ?
C97 Cu1 P1 112.93(9) . . ?
C97 Cu1 C89 110.61(13) . . ?
C89 Cu1 Cu2 55.05(9) . . ?
C89 Cu1 P2 113.17(10) . . ?
C89 Cu1 P1 111.03(10) . . ?
P3 Cu2 Cu1 131.20(3) . . ?
P4 Cu2 Cu1 129.88(3) . . ?
P4 Cu2 P3 98.89(3) . . ?
C97 Cu2 Cu1 52.44(9) . . ?
C97 Cu2 P3 118.57(9) . . ?
C97 Cu2 P4 106.62(9) . . ?
C89 Cu2 Cu1 53.07(9) . . ?
C89 Cu2 P3 110.21(9) . . ?
C89 Cu2 P4 117.62(9) . . ?
C89 Cu2 C97 105.47(13) . . ?
P7 Cu4 Cu3 138.10(3) . . ?
P8 Cu4 Cu3 123.79(3) . . ?
P8 Cu4 P7 98.11(3) . . ?
C201 Cu4 Cu3 54.79(9) . . ?
C201 Cu4 P7 111.57(10) . . ?
C201 Cu4 P8 113.16(11) . . ?
C201 Cu4 C193 107.94(13) . . ?
C193 Cu4 Cu3 53.93(9) . . ?
C193 Cu4 P7 113.08(10) . . ?
C193 Cu4 P8 112.88(9) . . ?
C33 P2 Cu1 116.22(11) . . ?
C39 P2 Cu1 119.62(11) . . ?
C39 P2 C33 101.53(14) . . ?
C39 P2 C32 105.12(14) . . ?
C32 P2 Cu1 108.06(10) . . ?
C32 P2 C33 104.89(15) . . ?
C7 P1 Cu1 118.86(11) . . ?
C7 P1 C1 102.51(14) . . ?
C7 P1 C13 104.36(14) . . ?
C1 P1 Cu1 116.28(11) . . ?
C1 P1 C13 103.43(15) . . ?
C13 P1 Cu1 109.73(10) . . ?
C51 P3 Cu2 118.19(11) . . ?
C51 P3 C45 102.74(15) . . ?
C51 P3 C57 105.52(15) . . ?
C45 P3 Cu2 117.52(11) . . ?
C45 P3 C57 103.42(15) . . ?
C57 P3 Cu2 107.93(10) . . ?
C111 P6 Cu3 118.19(11) . . ?
C111 P6 C105 103.85(15) . . ?
C111 P6 C117 103.37(15) . . ?
C105 P6 Cu3 117.13(12) . . ?
C117 P6 Cu3 109.51(10) . . ?
C117 P6 C105 102.93(16) . . ?
C137 P5 Cu3 117.30(11) . . ?
C137 P5 C136 105.32(14) . . ?
C143 P5 Cu3 118.96(11) . . ?
C143 P5 C137 101.61(15) . . ?
C143 P5 C136 106.92(15) . . ?
C136 P5 Cu3 105.66(10) . . ?
C155 P7 Cu4 120.24(11) . . ?
C155 P7 C161 103.07(15) . . ?
C155 P7 C149 103.50(16) . . ?
C161 P7 Cu4 108.67(10) . . ?
C149 P7 Cu4 115.16(12) . . ?
C149 P7 C161 104.55(15) . . ?
C181 P8 Cu4 119.80(13) . . ?
C181 P8 C180 105.39(16) . . ?
C181 P8 C187 101.57(17) . . ?
C181 P8 C1A 103.1(3) . . ?
C180 P8 Cu4 106.78(11) . . ?
C180 P8 C187 107.3(2) . . ?
C180 P8 C1A 96.7(3) . . ?
C187 P8 Cu4 115.07(14) . . ?
C1A P8 Cu4 121.7(3) . . ?
C83 P4 Cu2 119.01(12) . . ?
C83 P4 C76 105.84(16) . . ?
C76 P4 Cu2 106.30(11) . . ?
C77 P4 Cu2 117.97(12) . . ?
C77 P4 C83 101.76(16) . . ?
C77 P4 C76 104.59(17) . . ?
Cu1 C97 Cu2 71.96(11) . . ?
C98 C97 Cu1 155.0(3) . . ?
C98 C97 Cu2 132.9(3) . . ?
C89 C90 C91 176.3(4) . . ?
C8 C7 P1 123.7(3) . . ?
C12 C7 P1 117.8(3) . . ?
C12 C7 C8 118.6(3) . . ?
C142 C137 P5 123.5(3) . . ?
C138 C137 P5 117.8(3) . . ?
C138 C137 C142 118.3(3) . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C38 C33 P2 117.7(3) . . ?
C38 C33 C34 118.0(3) . . ?
C34 C33 P2 124.0(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
Cu4 C201 Cu3 71.47(11) . . ?
C04V C201 Cu3 138.2(4) . . ?
C04V C201 Cu4 146.9(4) . . ?
C202 C201 Cu3 142.7(7) . . ?
C202 C201 Cu4 144.1(7) . . ?
C112 C111 P6 121.9(3) . . ?
C116 C111 P6 119.0(3) . . ?
C116 C111 C112 119.1(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C40 C39 P2 116.9(3) . . ?
C40 C39 C44 118.8(3) . . ?
C44 C39 P2 124.2(3) . . ?
C32 C23 C22 121.5(3) . . ?
C32 C23 C24 119.5(3) . . ?
C24 C23 C22 119.0(3) . . ?
C186 C181 P8 123.5(3) . . ?
C186 C181 C182 119.1(3) . . ?
C182 C181 P8 117.3(3) . . ?
Cu1 C89 Cu2 71.88(11) . . ?
C90 C89 Cu1 153.1(3) . . ?
C90 C89 Cu2 135.0(3) . . ?
C23 C32 P2 122.8(2) . . ?
C23 C32 C31 119.6(3) . . ?
C31 C32 P2 117.0(2) . . ?
C16 C21 C22 119.6(3) . . ?
C16 C21 C20 117.8(3) . . ?
C20 C21 C22 122.7(3) . . ?
Cu3 C193 Cu4 71.17(11) . . ?
C194 C193 Cu3 144.2(3) . . ?
C194 C193 Cu4 144.5(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C15 C16 C21 118.8(3) . . ?
C15 C16 C17 121.9(3) . . ?
C17 C16 C21 119.3(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C143 119.9(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C6 C1 P1 118.7(2) . . ?
C6 C1 C2 118.9(3) . . ?
C2 C1 P1 122.4(3) . . ?
C88 C83 P4 123.7(3) . . ?
C84 C83 P4 117.2(3) . . ?
C84 C83 C88 119.0(3) . . ?
C160 C155 P7 118.4(3) . . ?
C156 C155 P7 122.4(3) . . ?
C156 C155 C160 119.2(3) . . ?
C21 C22 C23 117.3(3) . . ?
C13 C22 C23 122.8(3) . . ?
C13 C22 C21 119.9(3) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C51 P3 116.7(2) . . ?
C52 C51 C56 119.0(3) . . ?
C56 C51 P3 124.3(3) . . ?
C50 C45 P3 123.7(3) . . ?
C50 C45 C46 118.9(3) . . ?
C46 C45 P3 117.3(2) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 C111 120.5(3) . . ?
C113 C112 H112 119.8 . . ?
C14 C13 P1 117.1(3) . . ?
C22 C13 P1 123.2(2) . . ?
C22 C13 C14 119.2(3) . . ?
C97 C98 C99 177.5(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C155 C160 H160 120.1 . . ?
C159 C160 C155 119.8(3) . . ?
C159 C160 H160 120.1 . . ?
C162 C161 P7 117.8(3) . . ?
C170 C161 P7 122.0(2) . . ?
C170 C161 C162 119.8(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C83 C88 H88 119.8 . . ?
C87 C88 C83 120.3(4) . . ?
C87 C88 H88 119.8 . . ?
C150 C149 P7 117.8(3) . . ?
C150 C149 C154 118.1(3) . . ?
C154 C149 P7 124.0(3) . . ?
C136 C127 C126 121.0(3) . . ?
C136 C127 C128 119.5(3) . . ?
C128 C127 C126 119.5(3) . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C120 C125 C126 119.0(3) . . ?
C124 C125 C120 118.2(3) . . ?
C124 C125 C126 122.7(3) . . ?
C106 C105 P6 117.4(3) . . ?
C110 C105 P6 125.2(3) . . ?
C110 C105 C106 117.3(3) . . ?
C181 C186 H186 119.8 . . ?
C181 C186 C185 120.4(4) . . ?
C185 C186 H186 119.8 . . ?
C25 C24 C23 122.5(3) . . ?
C29 C24 C23 119.7(3) . . ?
C29 C24 C25 117.8(3) . . ?
C153 C152 H152 120.3 . . ?
C153 C152 C151 119.4(4) . . ?
C151 C152 H152 120.3 . . ?
C57 C66 C67 122.4(3) . . ?
C57 C66 C65 119.3(4) . . ?
C65 C66 C67 118.3(3) . . ?
C125 C120 C121 119.3(4) . . ?
C119 C120 C125 119.4(3) . . ?
C119 C120 C121 121.3(3) . . ?
C137 C142 H142 119.9 . . ?
C137 C142 C141 120.3(4) . . ?
C141 C142 H142 119.9 . . ?
C125 C124 H124 119.6 . . ?
C123 C124 C125 120.8(4) . . ?
C123 C124 H124 119.6 . . ?
C161 C162 H162 119.4 . . ?
C163 C162 C161 121.3(4) . . ?
C163 C162 H162 119.4 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C144 C143 P5 123.7(3) . . ?
C148 C143 P5 117.4(3) . . ?
C148 C143 C144 119.0(3) . . ?
C168 C169 C170 122.5(3) . . ?
C168 C169 C164 118.2(3) . . ?
C164 C169 C170 119.3(3) . . ?
C149 C150 H150 119.8 . . ?
C149 C150 C151 120.4(4) . . ?
C151 C150 H150 119.8 . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C59 C58 C57 121.7(4) . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C76 C67 C66 121.7(3) . . ?
C76 C67 C68 119.2(4) . . ?
C68 C67 C66 119.1(3) . . ?
C193 C194 C195 172.8(4) . . ?
C193 C194 C1G 166.4(4) . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C125 C126 C127 118.3(3) . . ?
C117 C126 C127 121.6(3) . . ?
C117 C126 C125 120.1(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C126 C117 P6 122.8(2) . . ?
C126 C117 C118 118.7(3) . . ?
C118 C117 P6 118.2(3) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C96 C91 C90 123.1(4) . . ?
C96 C91 C92 117.3(4) . . ?
C92 C91 C90 119.5(4) . . ?
C152 C153 H153 119.7 . . ?
C152 C153 C154 120.5(4) . . ?
C154 C153 H153 119.7 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C115 C114 C113 119.6(3) . . ?
C67 C76 P4 122.2(3) . . ?
C67 C76 C75 119.2(3) . . ?
C75 C76 P4 117.8(3) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 C76 121.6(4) . . ?
C74 C75 H75 119.2 . . ?
C127 C136 P5 123.2(2) . . ?
C127 C136 C135 119.3(3) . . ?
C135 C136 P5 116.5(2) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C33 C38 H38 119.8 . . ?
C33 C38 C37 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C117 C118 H118 119.1 . . ?
C119 C118 C117 121.9(3) . . ?
C119 C118 H118 119.1 . . ?
C129 C128 C127 122.1(3) . . ?
C133 C128 C127 119.8(3) . . ?
C133 C128 C129 118.1(3) . . ?
C105 C106 H106 119.4 . . ?
C105 C106 C107 121.1(4) . . ?
C107 C106 H106 119.4 . . ?
C161 C170 C169 119.5(3) . . ?
C161 C170 C171 121.1(3) . . ?
C169 C170 C171 119.3(3) . . ?
C136 C135 H135 119.4 . . ?
C134 C135 C136 121.3(3) . . ?
C134 C135 H135 119.4 . . ?
C88 C87 H87 119.8 . . ?
C88 C87 C86 120.4(4) . . ?
C86 C87 H87 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.9 . . ?
C66 C57 P3 121.9(3) . . ?
C66 C57 C58 119.7(3) . . ?
C58 C57 P3 117.8(3) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C64 C63 H63 120.3 . . ?
C64 C63 C62 119.4(5) . . ?
C62 C63 H63 120.3 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C68 120.5(5) . . ?
C173 C172 C171 122.9(3) . . ?
C173 C172 C177 118.0(3) . . ?
C177 C172 C171 119.1(3) . . ?
C69 C68 C67 121.4(4) . . ?
C73 C68 C67 120.3(4) . . ?
C73 C68 C69 118.3(4) . . ?
C128 C129 H129 119.5 . . ?
C130 C129 C128 121.0(3) . . ?
C130 C129 H129 119.5 . . ?
C104 C99 C98 120.5(4) . . ?
C100 C99 C98 121.1(4) . . ?
C100 C99 C104 118.4(4) . . ?
C179 C180 P8 117.1(3) . . ?
C171 C180 P8 122.8(3) . . ?
C171 C180 C179 119.6(3) . . ?
C172 C173 H173 119.4 . . ?
C174 C173 C172 121.2(4) . . ?
C174 C173 H173 119.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C135 C134 H134 119.6 . . ?
C135 C134 C133 120.9(3) . . ?
C133 C134 H134 119.6 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.3(3) . . ?
C114 C113 H113 119.9 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C155 C156 H156 119.8 . . ?
C157 C156 C155 120.4(3) . . ?
C157 C156 H156 119.8 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.5(5) . . ?
C65 C64 H64 119.3 . . ?
C180 C179 H179 119.4 . . ?
C178 C179 C180 121.1(4) . . ?
C178 C179 H179 119.4 . . ?
C172 C171 C170 117.8(3) . . ?
C180 C171 C170 122.6(3) . . ?
C180 C171 C172 119.6(3) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 C63 121.8(4) . . ?
C61 C62 H62 119.1 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C169 C168 H168 119.5 . . ?
C167 C168 C169 121.1(4) . . ?
C167 C168 H168 119.5 . . ?
C141 C140 H140 119.9 . . ?
C141 C140 C139 120.1(4) . . ?
C139 C140 H140 119.9 . . ?
C143 C148 H148 119.7 . . ?
C143 C148 C147 120.5(3) . . ?
C147 C148 H148 119.7 . . ?
C128 C133 C132 119.6(3) . . ?
C134 C133 C128 119.1(3) . . ?
C134 C133 C132 121.3(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C163 C164 C169 119.2(3) . . ?
C163 C164 C165 121.9(4) . . ?
C165 C164 C169 118.9(4) . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.9(4) . . ?
C79 C78 H78 119.6 . . ?
C144 C145 H145 119.8 . . ?
C144 C145 C146 120.5(3) . . ?
C146 C145 H145 119.8 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 120.1(4) . . ?
C122 C121 H121 120.0 . . ?
C156 C157 H157 119.9 . . ?
C156 C157 C158 120.1(3) . . ?
C158 C157 H157 119.9 . . ?
C133 C132 H132 119.8 . . ?
C131 C132 C133 120.5(4) . . ?
C131 C132 H132 119.8 . . ?
C120 C119 H119 119.6 . . ?
C118 C119 C120 120.8(3) . . ?
C118 C119 H119 119.6 . . ?
C78 C77 P4 117.3(3) . . ?
C78 C77 C82 118.5(3) . . ?
C82 C77 P4 124.1(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C142 C141 H141 119.7 . . ?
C140 C141 C142 120.7(4) . . ?
C140 C141 H141 119.7 . . ?
C132 C131 H131 120.0 . . ?
C132 C131 C130 119.9(3) . . ?
C130 C131 H131 120.0 . . ?
C111 C116 H116 120.1 . . ?
C111 C116 C115 119.8(4) . . ?
C115 C116 H116 120.1 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.6(4) . . ?
C85 C84 H84 119.7 . . ?
C152 C151 C150 121.0(4) . . ?
C152 C151 H151 119.5 . . ?
C150 C151 H151 119.5 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C168 C167 H167 119.7 . . ?
C168 C167 C166 120.6(4) . . ?
C166 C167 H167 119.7 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0(4) . . ?
C108 C107 H107 120.0 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(4) . . ?
C60 C59 H59 119.8 . . ?
C160 C159 H159 119.7 . . ?
C158 C159 C160 120.6(4) . . ?
C158 C159 H159 119.7 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C87 C86 H86 120.1 . . ?
C87 C86 C85 119.9(4) . . ?
C85 C86 H86 120.1 . . ?
C68 C73 C74 119.3(4) . . ?
C68 C73 C72 119.6(4) . . ?
C74 C73 C72 121.1(5) . . ?
C124 C123 H123 119.5 . . ?
C124 C123 C122 121.0(4) . . ?
C122 C123 H123 119.5 . . ?
C64 C65 C66 121.5(4) . . ?
C60 C65 C66 119.7(4) . . ?
C60 C65 C64 118.8(4) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 C77 120.5(4) . . ?
C81 C82 H82 119.8 . . ?
C82 C81 H81 119.9 . . ?
C80 C81 C82 120.1(4) . . ?
C80 C81 H81 119.9 . . ?
C99 C104 H104 120.0 . . ?
C103 C104 C99 120.0(5) . . ?
C103 C104 H104 120.0 . . ?
C162 C163 C164 121.0(4) . . ?
C162 C163 H163 119.5 . . ?
C164 C163 H163 119.5 . . ?
C172 C177 C176 119.2(4) . . ?
C178 C177 C172 119.5(3) . . ?
C178 C177 C176 121.3(4) . . ?
C99 C100 H100 119.5 . . ?
C99 C100 C101 121.1(5) . . ?
C101 C100 H100 119.5 . . ?
C62 C61 H61 120.2 . . ?
C62 C61 C60 119.6(5) . . ?
C60 C61 H61 120.2 . . ?
C121 C122 C123 120.6(4) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C145 C146 H146 120.0 . . ?
C147 C146 C145 120.0(3) . . ?
C147 C146 H146 120.0 . . ?
C137 C138 H138 120.0 . . ?
C137 C138 C139 120.1(4) . . ?
C139 C138 H138 120.0 . . ?
C186 C185 H185 119.8 . . ?
C184 C185 C186 120.4(4) . . ?
C184 C185 H185 119.8 . . ?
C75 C74 C73 120.1(4) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C179 C178 C177 120.8(4) . . ?
C179 C178 H178 119.6 . . ?
C177 C178 H178 119.6 . . ?
C149 C154 H154 119.7 . . ?
C153 C154 C149 120.5(4) . . ?
C153 C154 H154 119.7 . . ?
C59 C60 C61 122.1(5) . . ?
C65 C60 C59 119.0(3) . . ?
C65 C60 C61 118.9(4) . . ?
C24 C29 C28 119.6(3) . . ?
C30 C29 C24 119.1(3) . . ?
C30 C29 C28 121.3(3) . . ?
C181 C182 H182 120.0 . . ?
C183 C182 C181 119.9(4) . . ?
C183 C182 H182 120.0 . . ?
C188 C187 P8 122.6(2) . . ?
C188 C187 C192 120.0 . . ?
C192 C187 P8 117.3(2) . . ?
C187 C188 H188 120.0 . . ?
C187 C188 C189 120.0 . . ?
C189 C188 H188 120.0 . . ?
C188 C189 H189 120.0 . . ?
C190 C189 C188 120.0 . . ?
C190 C189 H189 120.0 . . ?
C189 C190 H190 120.0 . . ?
C189 C190 C191 120.0 . . ?
C191 C190 H190 120.0 . . ?
C190 C191 H191 120.0 . . ?
C192 C191 C190 120.0 . . ?
C192 C191 H191 120.0 . . ?
C187 C192 H192 120.0 . . ?
C191 C192 C187 120.0 . . ?
C191 C192 H192 120.0 . . ?
C209 C214 H214 119.3 . . ?
C209 C214 C213 121.4(5) . . ?
C213 C214 H214 119.3 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C100 C101 H101 120.4 . . ?
C102 C101 C100 119.3(5) . . ?
C102 C101 H101 120.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C107 C108 H108 120.3 . . ?
C109 C108 C107 119.5(4) . . ?
C109 C108 H108 120.3 . . ?
C91 C96 H96 118.9 . . ?
C91 C96 C95 122.2(4) . . ?
C95 C96 H96 118.9 . . ?
C81 C80 H80 119.9 . . ?
C79 C80 C81 120.1(4) . . ?
C79 C80 H80 119.9 . . ?
C201 C04V C05V 173.9(9) . . ?
C114 C115 C116 120.5(4) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C218 C219 H219 120.7 . . ?
C220 C219 H219 120.7 . . ?
C220 C219 C218 118.7(6) . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C129 C130 C131 120.9(4) . . ?
C129 C130 H130 119.6 . . ?
C131 C130 H130 119.6 . . ?
C105 C110 H110 119.4 . . ?
C105 C110 C109 121.1(4) . . ?
C109 C110 H110 119.4 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C148 C147 H147 119.9 . . ?
C146 C147 C148 120.1(4) . . ?
C146 C147 H147 119.9 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.9(4) . . ?
C80 C79 H79 120.1 . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 121.0(5) . . ?
C71 C70 H70 119.5 . . ?
C157 C158 H158 120.1 . . ?
C159 C158 C157 119.8(3) . . ?
C159 C158 H158 120.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C108 C109 C110 120.8(4) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C104 C103 H103 119.8 . . ?
C102 C103 C104 120.3(5) . . ?
C102 C103 H103 119.8 . . ?
C173 C174 H174 119.5 . . ?
C173 C174 C175 121.0(4) . . ?
C175 C174 H174 119.5 . . ?
C73 C72 H72 120.1 . . ?
C71 C72 C73 119.8(5) . . ?
C71 C72 H72 120.1 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C164 C165 H165 119.5 . . ?
C166 C165 C164 121.1(4) . . ?
C166 C165 H165 119.5 . . ?
C174 C175 H175 120.3 . . ?
C176 C175 C174 119.4(4) . . ?
C176 C175 H175 120.3 . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 120.9(4) . . ?
C103 C102 H102 119.5 . . ?
C177 C176 H176 119.4 . . ?
C175 C176 C177 121.2(4) . . ?
C175 C176 H176 119.4 . . ?
C140 C139 C138 120.5(4) . . ?
C140 C139 H139 119.8 . . ?
C138 C139 H139 119.8 . . ?
C167 C166 H166 119.9 . . ?
C165 C166 C167 120.1(4) . . ?
C165 C166 H166 119.9 . . ?
C219 C218 H218 119.2 . . ?
C217 C218 C219 121.7(6) . . ?
C217 C218 H218 119.2 . . ?
C219 C220 H220 120.5 . . ?
C219 C220 C215 119.1(5) . . ?
C215 C220 H220 120.5 . . ?
C214 C209 H209 119.8 . . ?
C210 C209 C214 120.4(6) . . ?
C210 C209 H209 119.8 . . ?
C210 C211 H211 119.1 . . ?
C212 C211 H211 119.1 . . ?
C212 C211 C210 121.8(5) . . ?
C96 C95 H95 120.3 . . ?
C94 C95 C96 119.4(5) . . ?
C94 C95 H95 120.3 . . ?
C185 C184 H184 120.1 . . ?
C185 C184 C183 119.8(4) . . ?
C183 C184 H184 120.1 . . ?
C214 C213 H213 120.7 . . ?
C214 C213 C212 118.6(5) . . ?
C212 C213 H213 120.7 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(4) . . ?
C72 C71 H71 119.6 . . ?
C209 C210 C211 119.6(6) . . ?
C209 C210 H210 120.2 . . ?
C211 C210 H210 120.2 . . ?
C211 C212 C213 118.3(5) . . ?
C211 C212 H212 120.9 . . ?
C213 C212 H212 120.9 . . ?
C2AA C05V C04V 119.9(5) . . ?
C2AA C05V C236 120.0 . . ?
C236 C05V C04V 120.1(5) . . ?
C05V C2AA H2AA 120.0 . . ?
C1AA C2AA C05V 120.0 . . ?
C1AA C2AA H2AA 120.0 . . ?
C2AA C1AA H1AA 120.0 . . ?
C2AA C1AA C0AA 120.0 . . ?
C0AA C1AA H1AA 120.0 . . ?
C1AA C0AA H0AA 120.0 . . ?
C1AA C0AA C237 120.0 . . ?
C237 C0AA H0AA 120.0 . . ?
C0AA C237 H237 120.0 . . ?
C236 C237 C0AA 120.0 . . ?
C236 C237 H237 120.0 . . ?
C05V C236 H236 120.0 . . ?
C237 C236 C05V 120.0 . . ?
C237 C236 H236 120.0 . . ?
C182 C183 C184 120.3(5) . . ?
C182 C183 H183 119.8 . . ?
C184 C183 H183 119.8 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.6(5) . . ?
C93 C92 H92 119.7 . . ?
C218 C217 H217 120.2 . . ?
C218 C217 C216 119.5(6) . . ?
C216 C217 H217 120.2 . . ?
C95 C94 H94 120.4 . . ?
C95 C94 C93 119.2(5) . . ?
C93 C94 H94 120.4 . . ?
C217 C216 H216 119.8 . . ?
C217 C216 C215 120.3(6) . . ?
C215 C216 H216 119.8 . . ?
C220 C215 H215 119.6 . . ?
C216 C215 C220 120.7(6) . . ?
C216 C215 H215 119.6 . . ?
C92 C93 C94 120.5(6) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C1B C1A P8 125.1(5) . . ?
C1B C1A C1F 120.0 . . ?
C1F C1A P8 114.6(5) . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1A C1F H1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C196 C195 C194 123.2(3) . . ?
C196 C195 C200 120.0 . . ?
C200 C195 C194 116.7(3) . . ?
C195 C196 H196 120.0 . . ?
C197 C196 C195 120.0 . . ?
C197 C196 H196 120.0 . . ?
C196 C197 H197 120.0 . . ?
C196 C197 C198 120.0 . . ?
C198 C197 H197 120.0 . . ?
C197 C198 H198 120.0 . . ?
C199 C198 C197 120.0 . . ?
C199 C198 H198 120.0 . . ?
C198 C199 H199 120.0 . . ?
C198 C199 C200 120.0 . . ?
C200 C199 H199 120.0 . . ?
C195 C200 H200 120.0 . . ?
C199 C200 C195 120.0 . . ?
C199 C200 H200 120.0 . . ?
C1L C1G C194 121.9(4) . . ?
C1L C1G C1H 120.0 . . ?
C1H C1G C194 117.9(4) . . ?
C1G C1L H1L 120.0 . . ?
C1G C1L C1K 120.0 . . ?
C1K C1L H1L 120.0 . . ?
C1L C1K H1K 120.0 . . ?
C1J C1K C1L 120.0 . . ?
C1J C1K H1K 120.0 . . ?
C1K C1J H1J 120.0 . . ?
C1K C1J C1I 120.0 . . ?
C1I C1J H1J 120.0 . . ?
C1J C1I H1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1G C1H H1H 120.0 . . ?
C1I C1H C1G 120.0 . . ?
C1I C1H H1H 120.0 . . ?
C201 C202 C203 173.2(11) . . ?
C204 C203 C202 118.1(6) . . ?
C204 C203 C208 120.0 . . ?
C208 C203 C202 121.9(6) . . ?
C203 C204 H204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 H206 120.0 . . ?
C205 C206 C207 120.0 . . ?
C207 C206 H206 120.0 . . ?
C206 C207 H207 120.0 . . ?
C208 C207 C206 120.0 . . ?
C208 C207 H207 120.0 . . ?
C203 C208 H208 120.0 . . ?
C207 C208 C203 120.0 . . ?
C207 C208 H208 120.0 . . ?
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
Cu3 Cu4 2.4357(5) . ?
Cu3 P6 2.2897(9) . ?
Cu3 P5 2.2699(9) . ?
Cu3 C201 2.099(3) . ?
Cu3 C193 2.080(3) . ?
Cu1 Cu2 2.4415(5) . ?
Cu1 P2 2.2840(8) . ?
Cu1 P1 2.2895(8) . ?
Cu1 C97 2.035(3) . ?
Cu1 C89 2.053(3) . ?
Cu2 P3 2.2852(9) . ?
Cu2 P4 2.2725(9) . ?
Cu2 C97 2.119(3) . ?
Cu2 C89 2.106(3) . ?
Cu4 P7 2.2883(9) . ?
Cu4 P8 2.2829(9) . ?
Cu4 C201 2.071(3) . ?
Cu4 C193 2.105(3) . ?
P2 C33 1.840(3) . ?
P2 C39 1.830(3) . ?
P2 C32 1.839(3) . ?
P1 C7 1.829(3) . ?
P1 C1 1.842(3) . ?
P1 C13 1.846(3) . ?
P3 C51 1.830(3) . ?
P3 C45 1.838(3) . ?
P3 C57 1.844(3) . ?
P6 C111 1.833(3) . ?
P6 C105 1.846(3) . ?
P6 C117 1.838(4) . ?
P5 C137 1.834(3) . ?
P5 C143 1.828(3) . ?
P5 C136 1.839(3) . ?
P7 C155 1.837(3) . ?
P7 C161 1.845(3) . ?
P7 C149 1.838(3) . ?
P8 C181 1.825(3) . ?
P8 C180 1.832(3) . ?
P8 C187 1.837(3) . ?
P8 C1A 1.888(6) . ?
P4 C83 1.835(4) . ?
P4 C76 1.843(4) . ?
P4 C77 1.834(4) . ?
C97 C98 1.198(5) . ?
C90 C89 1.196(5) . ?
C90 C91 1.438(5) . ?
C7 C8 1.389(5) . ?
C7 C12 1.384(5) . ?
C137 C142 1.386(5) . ?
C137 C138 1.368(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(5) . ?
C14 C13 1.428(4) . ?
C33 C38 1.372(5) . ?
C33 C34 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(5) . ?
C201 C04V 1.220(7) . ?
C201 C202 1.190(10) . ?
C111 C112 1.394(5) . ?
C111 C116 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.391(5) . ?
C40 C41 1.387(5) . ?
C39 C44 1.392(5) . ?
C23 C32 1.390(4) . ?
C23 C22 1.510(4) . ?
C23 C24 1.433(4) . ?
C181 C186 1.387(5) . ?
C181 C182 1.392(6) . ?
C32 C31 1.431(5) . ?
C21 C16 1.421(5) . ?
C21 C22 1.440(4) . ?
C21 C20 1.425(5) . ?
C193 C194 1.165(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C16 C17 1.421(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.426(5) . ?
C25 C26 1.369(5) . ?
C144 H144 0.9500 . ?
C144 C143 1.401(5) . ?
C144 C145 1.381(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(5) . ?
C1 C6 1.377(5) . ?
C1 C2 1.394(5) . ?
C83 C88 1.398(5) . ?
C83 C84 1.393(6) . ?
C155 C160 1.398(5) . ?
C155 C156 1.394(5) . ?
C22 C13 1.384(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(5) . ?
C52 C53 1.391(5) . ?
C51 C56 1.395(5) . ?
C45 C50 1.394(5) . ?
C45 C46 1.398(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.383(5) . ?
C98 C99 1.448(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.383(5) . ?
C54 C55 1.382(5) . ?
C160 H160 0.9500 . ?
C160 C159 1.395(5) . ?
C161 C162 1.419(5) . ?
C161 C170 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(6) . ?
C88 H88 0.9500 . ?
C88 C87 1.375(5) . ?
C149 C150 1.370(5) . ?
C149 C154 1.396(5) . ?
C127 C126 1.511(4) . ?
C127 C136 1.396(4) . ?
C127 C128 1.437(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(5) . ?
C125 C120 1.422(5) . ?
C125 C124 1.416(5) . ?
C125 C126 1.440(5) . ?
C105 C106 1.382(5) . ?
C105 C110 1.378(6) . ?
C186 H186 0.9500 . ?
C186 C185 1.390(6) . ?
C24 C29 1.422(5) . ?
C152 H152 0.9500 . ?
C152 C153 1.358(6) . ?
C152 C151 1.363(7) . ?
C66 C67 1.491(5) . ?
C66 C57 1.391(5) . ?
C66 C65 1.435(5) . ?
C120 C121 1.428(5) . ?
C120 C119 1.406(5) . ?
C142 H142 0.9500 . ?
C142 C141 1.396(5) . ?
C124 H124 0.9500 . ?
C124 C123 1.372(6) . ?
C162 H162 0.9500 . ?
C162 C163 1.357(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.376(6) . ?
C143 C148 1.385(5) . ?
C169 C170 1.434(5) . ?
C169 C168 1.418(5) . ?
C169 C164 1.427(5) . ?
C150 H150 0.9500 . ?
C150 C151 1.393(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.414(5) . ?
C58 C59 1.356(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(5) . ?
C67 C76 1.393(5) . ?
C67 C68 1.445(5) . ?
C194 C195 1.473(5) . ?
C194 C1G 1.506(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(5) . ?
C47 C46 1.391(5) . ?
C126 C117 1.390(5) . ?
C42 H42 0.9500 . ?
C117 C118 1.428(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(5) . ?
C91 C96 1.376(6) . ?
C91 C92 1.407(6) . ?
C153 H153 0.9500 . ?
C153 C154 1.389(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(6) . ?
C36 C35 1.367(6) . ?
C114 H114 0.9500 . ?
C114 C113 1.382(6) . ?
C114 C115 1.381(6) . ?
C76 C75 1.420(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.386(6) . ?
C136 C135 1.425(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(5) . ?
C19 C18 1.405(5) . ?
C20 H20 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.401(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.353(5) . ?
C128 C129 1.433(5) . ?
C128 C133 1.416(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.397(5) . ?
C170 C171 1.508(5) . ?
C135 H135 0.9500 . ?
C135 C134 1.367(5) . ?
C87 H87 0.9500 . ?
C87 C86 1.383(7) . ?
C53 H53 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.403(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.366(6) . ?
C63 C62 1.391(8) . ?
C69 H69 0.9500 . ?
C69 C68 1.425(6) . ?
C69 C70 1.370(6) . ?
C172 C173 1.410(6) . ?
C172 C171 1.445(5) . ?
C172 C177 1.416(5) . ?
C68 C73 1.407(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.371(5) . ?
C99 C104 1.407(6) . ?
C99 C100 1.385(6) . ?
C180 C179 1.428(5) . ?
C180 C171 1.387(5) . ?
C173 H173 0.9500 . ?
C173 C174 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(5) . ?
C134 H134 0.9500 . ?
C134 C133 1.411(5) . ?
C113 H113 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.384(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C156 H156 0.9500 . ?
C156 C157 1.386(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.422(6) . ?
C179 H179 0.9500 . ?
C179 C178 1.360(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.379(8) . ?
C50 H50 0.9500 . ?
C168 H168 0.9500 . ?
C168 C167 1.374(5) . ?
C140 H140 0.9500 . ?
C140 C141 1.343(6) . ?
C140 C139 1.350(6) . ?
C148 H148 0.9500 . ?
C148 C147 1.387(5) . ?
C133 C132 1.436(5) . ?
C46 H46 0.9500 . ?
C164 C163 1.407(6) . ?
C164 C165 1.426(5) . ?
C78 H78 0.9500 . ?
C78 C77 1.383(5) . ?
C78 C79 1.392(5) . ?
C145 H145 0.9500 . ?
C145 C146 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.358(5) . ?
C55 H55 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.368(6) . ?
C157 H157 0.9500 . ?
C157 C158 1.391(6) . ?
C132 H132 0.9500 . ?
C132 C131 1.373(6) . ?
C119 H119 0.9500 . ?
C77 C82 1.402(5) . ?
C18 H18 0.9500 . ?
C141 H141 0.9500 . ?
C131 H131 0.9500 . ?
C131 C130 1.412(6) . ?
C116 H116 0.9500 . ?
C116 C115 1.393(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.381(6) . ?
C151 H151 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.397(6) . ?
C167 H167 0.9500 . ?
C167 C166 1.404(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.361(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.418(6) . ?
C159 H159 0.9500 . ?
C159 C158 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.414(5) . ?
C86 H86 0.9500 . ?
C86 C85 1.394(6) . ?
C73 C74 1.410(7) . ?
C73 C72 1.435(6) . ?
C123 H123 0.9500 . ?
C123 C122 1.388(6) . ?
C65 C60 1.415(6) . ?
C82 H82 0.9500 . ?
C82 C81 1.386(6) . ?
C81 H81 0.9500 . ?
C81 C80 1.381(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.400(6) . ?
C163 H163 0.9500 . ?
C177 C178 1.415(6) . ?
C177 C176 1.420(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.402(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.424(6) . ?
C122 H122 0.9500 . ?
C146 H146 0.9500 . ?
C146 C147 1.373(6) . ?
C138 H138 0.9500 . ?
C138 C139 1.410(6) . ?
C185 H185 0.9500 . ?
C185 C184 1.361(8) . ?
C74 H74 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.394(6) . ?
C178 H178 0.9500 . ?
C154 H154 0.9500 . ?
C29 C28 1.425(5) . ?
C182 H182 0.9500 . ?
C182 C183 1.382(6) . ?
C187 C188 1.3900 . ?
C187 C192 1.3900 . ?
C188 H188 0.9500 . ?
C188 C189 1.3900 . ?
C189 H189 0.9500 . ?
C189 C190 1.3900 . ?
C190 H190 0.9500 . ?
C190 C191 1.3900 . ?
C191 H191 0.9500 . ?
C191 C192 1.3900 . ?
C192 H192 0.9500 . ?
C214 H214 0.9500 . ?
C214 C209 1.351(8) . ?
C214 C213 1.391(8) . ?
C37 H37 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.370(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.356(7) . ?
C96 H96 0.9500 . ?
C96 C95 1.384(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.379(6) . ?
C04V C05V 1.456(7) . ?
C115 H115 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.359(6) . ?
C219 H219 0.9500 . ?
C219 C218 1.398(8) . ?
C219 C220 1.369(8) . ?
C85 H85 0.9500 . ?
C27 H27 0.9500 . ?
C130 H130 0.9500 . ?
C110 H110 0.9500 . ?
C110 C109 1.386(6) . ?
C10 H10 0.9500 . ?
C147 H147 0.9500 . ?
C79 H79 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.388(8) . ?
C158 H158 0.9500 . ?
C3 H3 0.9500 . ?
C109 H109 0.9500 . ?
C103 H103 0.9500 . ?
C103 C102 1.362(8) . ?
C174 H174 0.9500 . ?
C174 C175 1.394(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.361(8) . ?
C35 H35 0.9500 . ?
C165 H165 0.9500 . ?
C165 C166 1.361(7) . ?
C175 H175 0.9500 . ?
C175 C176 1.365(7) . ?
C102 H102 0.9500 . ?
C176 H176 0.9500 . ?
C139 H139 0.9500 . ?
C166 H166 0.9500 . ?
C218 H218 0.9500 . ?
C218 C217 1.342(9) . ?
C220 H220 0.9500 . ?
C220 C215 1.385(9) . ?
C209 H209 0.9500 . ?
C209 C210 1.341(8) . ?
C211 H211 0.9500 . ?
C211 C210 1.387(8) . ?
C211 C212 1.360(8) . ?
C95 H95 0.9500 . ?
C95 C94 1.378(8) . ?
C184 H184 0.9500 . ?
C184 C183 1.394(8) . ?
C213 H213 0.9500 . ?
C213 C212 1.402(7) . ?
C71 H71 0.9500 . ?
C210 H210 0.9500 . ?
C212 H212 0.9500 . ?
C05V C2AA 1.3900 . ?
C05V C236 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C1AA 1.3900 . ?
C1AA H1AA 0.9500 . ?
C1AA C0AA 1.3900 . ?
C0AA H0AA 0.9500 . ?
C0AA C237 1.3900 . ?
C237 H237 0.9500 . ?
C237 C236 1.3900 . ?
C236 H236 0.9500 . ?
C183 H183 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.372(7) . ?
C217 H217 0.9500 . ?
C217 C216 1.362(9) . ?
C94 H94 0.9500 . ?
C94 C93 1.393(8) . ?
C216 H216 0.9500 . ?
C216 C215 1.364(9) . ?
C215 H215 0.9500 . ?
C93 H93 0.9500 . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C195 C196 1.3900 . ?
C195 C200 1.3900 . ?
C196 H196 0.9500 . ?
C196 C197 1.3900 . ?
C197 H197 0.9500 . ?
C197 C198 1.3900 . ?
C198 H198 0.9500 . ?
C198 C199 1.3900 . ?
C199 H199 0.9500 . ?
C199 C200 1.3900 . ?
C200 H200 0.9500 . ?
C1G C1L 1.3900 . ?
C1G C1H 1.3900 . ?
C1L H1L 0.9500 . ?
C1L C1K 1.3900 . ?
C1K H1K 0.9500 . ?
C1K C1J 1.3900 . ?
C1J H1J 0.9500 . ?
C1J C1I 1.3900 . ?
C1I H1I 0.9500 . ?
C1I C1H 1.3900 . ?
C1H H1H 0.9500 . ?
C202 C203 1.459(10) . ?
C203 C204 1.3900 . ?
C203 C208 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 H206 0.9500 . ?
C206 C207 1.3900 . ?
C207 H207 0.9500 . ?
C207 C208 1.3900 . ?
C208 H208 0.9500 . ?
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
Cu3 P6 C111 C112 162.0(2) . . . . ?
Cu3 P6 C111 C116 -16.3(3) . . . . ?
Cu3 P6 C105 C106 -14.5(4) . . . . ?
Cu3 P6 C105 C110 168.0(4) . . . . ?
Cu3 P6 C117 C126 -73.0(3) . . . . ?
Cu3 P6 C117 C118 100.5(2) . . . . ?
Cu3 P5 C137 C142 179.0(3) . . . . ?
Cu3 P5 C137 C138 6.1(3) . . . . ?
Cu3 P5 C143 C144 159.2(2) . . . . ?
Cu3 P5 C143 C148 -22.2(3) . . . . ?
Cu3 P5 C136 C127 -77.2(3) . . . . ?
Cu3 P5 C136 C135 91.1(3) . . . . ?
Cu3 C193 C194 C1G -126.9(15) . . . . ?
Cu1 P2 C33 C38 2.6(3) . . . . ?
Cu1 P2 C33 C34 175.9(3) . . . . ?
Cu1 P2 C39 C40 -24.3(3) . . . . ?
Cu1 P2 C39 C44 157.5(2) . . . . ?
Cu1 P2 C32 C23 -74.0(3) . . . . ?
Cu1 P2 C32 C31 98.0(2) . . . . ?
Cu1 P1 C7 C8 152.7(3) . . . . ?
Cu1 P1 C7 C12 -28.6(3) . . . . ?
Cu1 P1 C1 C6 -16.0(3) . . . . ?
Cu1 P1 C1 C2 161.6(3) . . . . ?
Cu1 P1 C13 C14 100.8(2) . . . . ?
Cu1 P1 C13 C22 -71.7(3) . . . . ?
Cu2 P3 C51 C52 -21.2(3) . . . . ?
Cu2 P3 C51 C56 158.4(2) . . . . ?
Cu2 P3 C45 C50 176.3(2) . . . . ?
Cu2 P3 C45 C46 -2.5(3) . . . . ?
Cu2 P3 C57 C66 -71.2(3) . . . . ?
Cu2 P3 C57 C58 99.9(2) . . . . ?
Cu2 P4 C83 C88 164.6(2) . . . . ?
Cu2 P4 C83 C84 -17.1(3) . . . . ?
Cu2 P4 C76 C67 -75.5(3) . . . . ?
Cu2 P4 C76 C75 94.8(3) . . . . ?
Cu2 P4 C77 C78 23.0(4) . . . . ?
Cu2 P4 C77 C82 -161.5(3) . . . . ?
Cu4 P7 C155 C160 -14.8(3) . . . . ?
Cu4 P7 C155 C156 163.0(2) . . . . ?
Cu4 P7 C161 C162 102.5(2) . . . . ?
Cu4 P7 C161 C170 -70.9(3) . . . . ?
Cu4 P7 C149 C150 -27.6(3) . . . . ?
Cu4 P7 C149 C154 148.9(3) . . . . ?
Cu4 P8 C181 C186 163.6(3) . . . . ?
Cu4 P8 C181 C182 -20.2(4) . . . . ?
Cu4 P8 C180 C179 95.5(3) . . . . ?
Cu4 P8 C180 C171 -76.0(3) . . . . ?
Cu4 P8 C187 C188 147.0(3) . . . . ?
Cu4 P8 C187 C192 -29.4(4) . . . . ?
Cu4 P8 C1A C1B -158.2(4) . . . . ?
Cu4 P8 C1A C1F 27.9(6) . . . . ?
Cu4 C193 C194 C1G 47.1(19) . . . . ?
P2 C33 C38 C37 172.3(3) . . . . ?
P2 C33 C34 C35 -174.4(4) . . . . ?
P2 C39 C44 C43 179.0(2) . . . . ?
P2 C32 C31 C30 -174.7(3) . . . . ?
P1 C7 C8 C9 179.4(3) . . . . ?
P1 C7 C12 C11 -179.0(3) . . . . ?
P1 C1 C6 C5 178.2(3) . . . . ?
P1 C1 C2 C3 -178.0(3) . . . . ?
P3 C51 C56 C55 -179.7(3) . . . . ?
P3 C45 C50 C49 -177.5(3) . . . . ?
P3 C45 C46 C47 177.8(3) . . . . ?
P6 C111 C112 C113 178.1(3) . . . . ?
P6 C111 C116 C115 -178.7(3) . . . . ?
P6 C105 C106 C107 -179.1(4) . . . . ?
P6 C105 C110 C109 179.2(5) . . . . ?
P6 C117 C118 C119 -173.3(3) . . . . ?
P5 C137 C142 C141 -172.5(3) . . . . ?
P5 C137 C138 C139 172.5(4) . . . . ?
P5 C143 C148 C147 -178.2(3) . . . . ?
P5 C136 C135 C134 -169.2(3) . . . . ?
P7 C155 C160 C159 178.2(3) . . . . ?
P7 C155 C156 C157 -179.5(3) . . . . ?
P7 C161 C162 C163 -173.9(3) . . . . ?
P7 C161 C170 C169 173.7(2) . . . . ?
P7 C161 C170 C171 -9.8(4) . . . . ?
P7 C149 C150 C151 175.8(4) . . . . ?
P7 C149 C154 C153 -174.5(3) . . . . ?
P8 C181 C186 C185 175.2(3) . . . . ?
P8 C181 C182 C183 -175.3(4) . . . . ?
P8 C180 C179 C178 -174.4(3) . . . . ?
P8 C180 C171 C170 -0.6(5) . . . . ?
P8 C180 C171 C172 176.9(3) . . . . ?
P8 C187 C188 C189 -176.3(5) . . . . ?
P8 C187 C192 C191 176.5(5) . . . . ?
P8 C1A C1B C1C -173.6(8) . . . . ?
P8 C1A C1F C1E 174.2(7) . . . . ?
P4 C83 C88 C87 178.4(3) . . . . ?
P4 C83 C84 C85 -178.7(3) . . . . ?
P4 C76 C75 C74 -173.5(3) . . . . ?
P4 C77 C82 C81 -173.1(4) . . . . ?
C90 C91 C96 C95 176.3(5) . . . . ?
C90 C91 C92 C93 -177.2(6) . . . . ?
C7 P1 C1 C6 -147.4(3) . . . . ?
C7 P1 C1 C2 30.3(3) . . . . ?
C7 P1 C13 C14 -130.8(2) . . . . ?
C7 P1 C13 C22 56.6(3) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C7 C12 C11 C10 0.0(7) . . . . ?
C137 P5 C143 C144 -70.4(3) . . . . ?
C137 P5 C143 C148 108.3(3) . . . . ?
C137 P5 C136 C127 158.0(3) . . . . ?
C137 P5 C136 C135 -33.8(3) . . . . ?
C137 C142 C141 C140 -0.7(7) . . . . ?
C137 C138 C139 C140 1.4(8) . . . . ?
C14 C15 C16 C21 2.4(5) . . . . ?
C14 C15 C16 C17 -178.2(3) . . . . ?
C33 P2 C39 C40 105.1(3) . . . . ?
C33 P2 C39 C44 -73.1(3) . . . . ?
C33 P2 C32 C23 161.4(3) . . . . ?
C33 P2 C32 C31 -26.6(3) . . . . ?
C33 C38 C37 C36 2.7(7) . . . . ?
C33 C34 C35 C36 2.5(8) . . . . ?
C15 C14 C13 P1 -174.4(2) . . . . ?
C15 C14 C13 C22 -1.6(5) . . . . ?
C15 C16 C17 C18 179.9(3) . . . . ?
C111 P6 C105 C106 -146.9(3) . . . . ?
C111 P6 C105 C110 35.7(5) . . . . ?
C111 P6 C117 C126 53.8(3) . . . . ?
C111 P6 C117 C118 -132.6(3) . . . . ?
C111 C112 C113 C114 0.3(6) . . . . ?
C111 C116 C115 C114 1.1(7) . . . . ?
C40 C39 C44 C43 0.8(5) . . . . ?
C40 C41 C42 C43 0.2(6) . . . . ?
C39 P2 C33 C38 -128.9(3) . . . . ?
C39 P2 C33 C34 44.4(4) . . . . ?
C39 P2 C32 C23 54.8(3) . . . . ?
C39 P2 C32 C31 -133.2(3) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C39 C44 C43 C42 -1.2(5) . . . . ?
C23 C32 C31 C30 -2.4(5) . . . . ?
C23 C22 C13 P1 -3.0(4) . . . . ?
C23 C22 C13 C14 -175.4(3) . . . . ?
C23 C24 C29 C30 -0.1(5) . . . . ?
C23 C24 C29 C28 -178.7(3) . . . . ?
C181 P8 C180 C179 -136.1(3) . . . . ?
C181 P8 C180 C171 52.5(3) . . . . ?
C181 P8 C187 C188 16.0(4) . . . . ?
C181 P8 C187 C192 -160.3(3) . . . . ?
C181 P8 C1A C1B 63.8(6) . . . . ?
C181 P8 C1A C1F -110.1(5) . . . . ?
C181 C186 C185 C184 -0.4(6) . . . . ?
C181 C182 C183 C184 0.0(9) . . . . ?
C32 P2 C33 C38 121.8(3) . . . . ?
C32 P2 C33 C34 -64.9(4) . . . . ?
C32 P2 C39 C40 -145.8(2) . . . . ?
C32 P2 C39 C44 36.0(3) . . . . ?
C32 C23 C22 C21 -107.3(3) . . . . ?
C32 C23 C22 C13 71.9(4) . . . . ?
C32 C23 C24 C25 179.1(3) . . . . ?
C32 C23 C24 C29 -1.6(5) . . . . ?
C32 C31 C30 C29 0.7(5) . . . . ?
C21 C16 C17 C18 -0.7(5) . . . . ?
C21 C22 C13 P1 176.2(2) . . . . ?
C21 C22 C13 C14 3.8(4) . . . . ?
C193 C194 C1G C1L -61.7(18) . . . . ?
C193 C194 C1G C1H 123.2(16) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C16 C21 C22 C23 176.3(3) . . . . ?
C16 C21 C22 C13 -3.0(4) . . . . ?
C16 C21 C20 C19 0.7(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C25 C24 C29 C30 179.2(3) . . . . ?
C25 C24 C29 C28 0.6(5) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C144 C143 C148 C147 0.5(5) . . . . ?
C144 C145 C146 C147 -1.1(6) . . . . ?
C44 C43 C42 C41 0.7(5) . . . . ?
C1 P1 C7 C8 -77.5(3) . . . . ?
C1 P1 C7 C12 101.2(3) . . . . ?
C1 P1 C13 C14 -23.9(3) . . . . ?
C1 P1 C13 C22 163.6(3) . . . . ?
C1 C6 C5 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C83 P4 C76 C67 52.0(3) . . . . ?
C83 P4 C76 C75 -137.8(3) . . . . ?
C83 P4 C77 C78 -109.1(3) . . . . ?
C83 P4 C77 C82 66.4(4) . . . . ?
C83 C88 C87 C86 -0.1(5) . . . . ?
C83 C84 C85 C86 0.3(6) . . . . ?
C155 P7 C161 C162 -128.9(3) . . . . ?
C155 P7 C161 C170 57.7(3) . . . . ?
C155 P7 C149 C150 -160.9(3) . . . . ?
C155 P7 C149 C154 15.7(3) . . . . ?
C155 C160 C159 C158 0.6(6) . . . . ?
C155 C156 C157 C158 2.2(6) . . . . ?
C22 C23 C32 P2 -7.4(4) . . . . ?
C22 C23 C32 C31 -179.2(3) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C22 C23 C24 C29 -179.6(3) . . . . ?
C22 C21 C16 C15 -0.1(5) . . . . ?
C22 C21 C16 C17 -179.5(3) . . . . ?
C22 C21 C20 C19 -180.0(3) . . . . ?
C52 C51 C56 C55 -0.1(5) . . . . ?
C51 P3 C45 C50 44.7(3) . . . . ?
C51 P3 C45 C46 -134.1(3) . . . . ?
C51 P3 C57 C66 56.0(3) . . . . ?
C51 P3 C57 C58 -132.9(3) . . . . ?
C51 C52 C53 C54 -0.9(7) . . . . ?
C51 C56 C55 C54 0.1(5) . . . . ?
C45 P3 C51 C52 110.0(3) . . . . ?
C45 P3 C51 C56 -70.4(3) . . . . ?
C45 P3 C57 C66 163.6(3) . . . . ?
C45 P3 C57 C58 -25.4(3) . . . . ?
C112 C111 C116 C115 2.9(6) . . . . ?
C13 P1 C7 C8 30.1(3) . . . . ?
C13 P1 C7 C12 -151.2(3) . . . . ?
C13 P1 C1 C6 104.3(3) . . . . ?
C13 P1 C1 C2 -78.0(3) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C98 C99 C104 C103 -176.7(4) . . . . ?
C98 C99 C100 C101 175.3(4) . . . . ?
C160 C155 C156 C157 -1.7(5) . . . . ?
C160 C159 C158 C157 -0.1(6) . . . . ?
C161 P7 C155 C160 -135.9(3) . . . . ?
C161 P7 C155 C156 41.9(3) . . . . ?
C161 P7 C149 C150 91.5(3) . . . . ?
C161 P7 C149 C154 -92.0(3) . . . . ?
C161 C162 C163 C164 0.5(6) . . . . ?
C161 C170 C171 C172 -104.2(4) . . . . ?
C161 C170 C171 C180 73.4(4) . . . . ?
C88 C83 C84 C85 -0.3(6) . . . . ?
C88 C87 C86 C85 0.1(6) . . . . ?
C149 P7 C155 C160 115.4(3) . . . . ?
C149 P7 C155 C156 -66.8(3) . . . . ?
C149 P7 C161 C162 -21.0(3) . . . . ?
C149 P7 C161 C170 165.7(3) . . . . ?
C149 C150 C151 C152 -1.6(8) . . . . ?
C127 C126 C117 P6 -1.8(4) . . . . ?
C127 C126 C117 C118 -175.3(3) . . . . ?
C127 C136 C135 C134 -0.4(5) . . . . ?
C127 C128 C129 C130 176.4(3) . . . . ?
C127 C128 C133 C134 3.7(5) . . . . ?
C127 C128 C133 C132 -174.8(3) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C12 C11 C10 C9 -0.1(7) . . . . ?
C125 C120 C121 C122 -1.4(5) . . . . ?
C125 C120 C119 C118 0.3(5) . . . . ?
C125 C124 C123 C122 -0.7(6) . . . . ?
C125 C126 C117 P6 175.8(2) . . . . ?
C125 C126 C117 C118 2.3(4) . . . . ?
C105 P6 C111 C112 -66.3(3) . . . . ?
C105 P6 C111 C116 115.4(3) . . . . ?
C105 P6 C117 C126 161.7(3) . . . . ?
C105 P6 C117 C118 -24.8(3) . . . . ?
C105 C106 C107 C108 -2.1(8) . . . . ?
C105 C110 C109 C108 1.6(10) . . . . ?
C186 C181 C182 C183 1.1(7) . . . . ?
C186 C185 C184 C183 1.5(7) . . . . ?
C24 C23 C32 P2 174.7(2) . . . . ?
C24 C23 C32 C31 2.8(5) . . . . ?
C24 C23 C22 C21 70.7(4) . . . . ?
C24 C23 C22 C13 -110.1(3) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C24 C29 C28 C27 0.1(6) . . . . ?
C152 C153 C154 C149 -0.6(7) . . . . ?
C66 C67 C76 P4 -3.3(5) . . . . ?
C66 C67 C76 C75 -173.4(3) . . . . ?
C66 C67 C68 C69 -4.4(5) . . . . ?
C66 C67 C68 C73 174.6(3) . . . . ?
C66 C65 C60 C59 2.4(5) . . . . ?
C66 C65 C60 C61 -177.9(3) . . . . ?
C120 C125 C124 C123 -1.3(5) . . . . ?
C120 C125 C126 C127 173.9(3) . . . . ?
C120 C125 C126 C117 -3.8(5) . . . . ?
C120 C121 C122 C123 -0.6(6) . . . . ?
C142 C137 C138 C139 -0.8(7) . . . . ?
C124 C125 C120 C121 2.3(5) . . . . ?
C124 C125 C120 C119 -179.1(3) . . . . ?
C124 C125 C126 C127 -4.5(5) . . . . ?
C124 C125 C126 C117 177.9(3) . . . . ?
C124 C123 C122 C121 1.7(6) . . . . ?
C162 C161 C170 C169 0.4(5) . . . . ?
C162 C161 C170 C171 177.0(3) . . . . ?
C41 C40 C39 P2 -178.3(3) . . . . ?
C41 C40 C39 C44 0.1(5) . . . . ?
C143 P5 C137 C142 47.5(4) . . . . ?
C143 P5 C137 C138 -125.4(3) . . . . ?
C143 P5 C136 C127 50.4(3) . . . . ?
C143 P5 C136 C135 -141.3(3) . . . . ?
C143 C144 C145 C146 0.6(5) . . . . ?
C143 C148 C147 C146 -1.0(6) . . . . ?
C169 C170 C171 C172 72.4(4) . . . . ?
C169 C170 C171 C180 -110.0(4) . . . . ?
C169 C168 C167 C166 1.4(6) . . . . ?
C169 C164 C163 C162 -0.7(5) . . . . ?
C169 C164 C165 C166 1.7(5) . . . . ?
C150 C149 C154 C153 2.0(6) . . . . ?
C58 C59 C60 C65 0.1(5) . . . . ?
C58 C59 C60 C61 -179.5(4) . . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
C6 C5 C4 C3 1.0(7) . . . . ?
C67 C66 C57 P3 -7.4(4) . . . . ?
C67 C66 C57 C58 -178.3(3) . . . . ?
C67 C66 C65 C64 -2.0(5) . . . . ?
C67 C66 C65 C60 177.2(3) . . . . ?
C67 C76 C75 C74 -2.9(5) . . . . ?
C67 C68 C73 C74 0.5(6) . . . . ?
C67 C68 C73 C72 -178.2(4) . . . . ?
C194 C195 C196 C197 175.7(5) . . . . ?
C194 C195 C200 C199 -175.9(5) . . . . ?
C194 C1G C1L C1K -175.0(6) . . . . ?
C194 C1G C1H C1I 175.2(5) . . . . ?
C47 C48 C49 C50 0.1(6) . . . . ?
C126 C127 C136 P5 -5.4(4) . . . . ?
C126 C127 C136 C135 -173.4(3) . . . . ?
C126 C127 C128 C129 -6.7(5) . . . . ?
C126 C127 C128 C133 171.7(3) . . . . ?
C126 C125 C120 C121 -176.1(3) . . . . ?
C126 C125 C120 C119 2.5(5) . . . . ?
C126 C125 C124 C123 177.1(3) . . . . ?
C126 C117 C118 C119 0.5(5) . . . . ?
C117 P6 C111 C112 40.9(3) . . . . ?
C117 P6 C111 C116 -137.4(3) . . . . ?
C117 P6 C105 C106 105.6(3) . . . . ?
C117 P6 C105 C110 -71.9(5) . . . . ?
C117 C118 C119 C120 -1.8(5) . . . . ?
C48 C47 C46 C45 0.4(6) . . . . ?
C48 C49 C50 C45 -0.8(5) . . . . ?
C91 C96 C95 C94 2.0(9) . . . . ?
C91 C92 C93 C94 -0.1(11) . . . . ?
C153 C152 C151 C150 3.0(8) . . . . ?
C76 P4 C83 C88 45.2(3) . . . . ?
C76 P4 C83 C84 -136.5(3) . . . . ?
C76 P4 C77 C78 140.8(3) . . . . ?
C76 P4 C77 C82 -43.6(4) . . . . ?
C76 C67 C68 C69 176.6(3) . . . . ?
C76 C67 C68 C73 -4.4(5) . . . . ?
C76 C75 C74 C73 -1.1(6) . . . . ?
C136 P5 C137 C142 -63.8(4) . . . . ?
C136 P5 C137 C138 123.3(3) . . . . ?
C136 P5 C143 C144 39.8(3) . . . . ?
C136 P5 C143 C148 -141.6(3) . . . . ?
C136 C127 C126 C125 -106.9(4) . . . . ?
C136 C127 C126 C117 70.8(4) . . . . ?
C136 C127 C128 C129 175.1(3) . . . . ?
C136 C127 C128 C133 -6.4(5) . . . . ?
C136 C135 C134 C133 -2.4(6) . . . . ?
C20 C21 C16 C15 179.2(3) . . . . ?
C20 C21 C16 C17 -0.2(5) . . . . ?
C20 C21 C22 C23 -3.0(4) . . . . ?
C20 C21 C22 C13 177.7(3) . . . . ?
C20 C19 C18 C17 -0.5(5) . . . . ?
C38 C33 C34 C35 -1.1(7) . . . . ?
C128 C127 C126 C125 75.0(4) . . . . ?
C128 C127 C126 C117 -107.4(4) . . . . ?
C128 C127 C136 P5 172.8(2) . . . . ?
C128 C127 C136 C135 4.8(5) . . . . ?
C128 C129 C130 C131 -0.5(6) . . . . ?
C128 C133 C132 C131 -3.0(6) . . . . ?
C106 C105 C110 C109 1.7(8) . . . . ?
C106 C107 C108 C109 5.3(9) . . . . ?
C170 C161 C162 C163 -0.4(5) . . . . ?
C170 C169 C168 C167 178.8(3) . . . . ?
C170 C169 C164 C163 0.8(5) . . . . ?
C170 C169 C164 C165 179.7(3) . . . . ?
C135 C134 C133 C128 0.7(6) . . . . ?
C135 C134 C133 C132 179.1(4) . . . . ?
C87 C86 C85 C84 -0.2(7) . . . . ?
C53 C52 C51 P3 -179.9(3) . . . . ?
C53 C52 C51 C56 0.5(6) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C57 P3 C51 C52 -141.9(3) . . . . ?
C57 P3 C51 C56 37.6(3) . . . . ?
C57 P3 C45 C50 -64.9(3) . . . . ?
C57 P3 C45 C46 116.3(3) . . . . ?
C57 C66 C67 C76 74.0(4) . . . . ?
C57 C66 C67 C68 -105.0(4) . . . . ?
C57 C66 C65 C64 176.8(3) . . . . ?
C57 C66 C65 C60 -4.0(5) . . . . ?
C57 C58 C59 C60 -1.1(5) . . . . ?
C26 C25 C24 C23 178.1(3) . . . . ?
C26 C25 C24 C29 -1.2(5) . . . . ?
C63 C64 C65 C66 178.1(4) . . . . ?
C63 C64 C65 C60 -1.1(5) . . . . ?
C63 C62 C61 C60 -0.7(6) . . . . ?
C69 C68 C73 C74 179.5(4) . . . . ?
C69 C68 C73 C72 0.8(6) . . . . ?
C69 C70 C71 C72 1.6(7) . . . . ?
C172 C173 C174 C175 -1.6(7) . . . . ?
C172 C177 C178 C179 2.8(6) . . . . ?
C172 C177 C176 C175 -1.5(7) . . . . ?
C68 C67 C76 P4 175.7(3) . . . . ?
C68 C67 C76 C75 5.6(5) . . . . ?
C68 C69 C70 C71 -1.8(6) . . . . ?
C68 C73 C74 C75 2.3(6) . . . . ?
C68 C73 C72 C71 -1.0(6) . . . . ?
C129 C128 C133 C134 -177.8(3) . . . . ?
C129 C128 C133 C132 3.8(5) . . . . ?
C99 C104 C103 C102 0.1(6) . . . . ?
C99 C100 C101 C102 2.6(6) . . . . ?
C180 P8 C181 C186 43.4(3) . . . . ?
C180 P8 C181 C182 -140.4(3) . . . . ?
C180 P8 C187 C188 -94.3(3) . . . . ?
C180 P8 C187 C192 89.3(3) . . . . ?
C180 P8 C1A C1B -43.7(6) . . . . ?
C180 P8 C1A C1F 142.4(5) . . . . ?
C180 C179 C178 C177 -1.6(6) . . . . ?
C173 C172 C171 C170 -5.6(5) . . . . ?
C173 C172 C171 C180 176.7(3) . . . . ?
C173 C172 C177 C178 179.1(4) . . . . ?
C173 C172 C177 C176 0.4(6) . . . . ?
C173 C174 C175 C176 0.4(7) . . . . ?
C134 C133 C132 C131 178.6(4) . . . . ?
C113 C114 C115 C116 -4.5(7) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C156 C155 C160 C159 0.3(5) . . . . ?
C156 C157 C158 C159 -1.3(6) . . . . ?
C64 C63 C62 C61 0.9(7) . . . . ?
C64 C65 C60 C59 -178.3(3) . . . . ?
C64 C65 C60 C61 1.3(5) . . . . ?
C179 C180 C171 C170 -171.8(3) . . . . ?
C179 C180 C171 C172 5.7(5) . . . . ?
C171 C172 C173 C174 179.9(4) . . . . ?
C171 C172 C177 C178 0.3(5) . . . . ?
C171 C172 C177 C176 -178.4(4) . . . . ?
C171 C180 C179 C178 -2.7(5) . . . . ?
C62 C63 C64 C65 0.0(6) . . . . ?
C62 C61 C60 C59 179.2(4) . . . . ?
C62 C61 C60 C65 -0.4(6) . . . . ?
C50 C45 C46 C47 -1.0(5) . . . . ?
C168 C169 C170 C161 -179.3(3) . . . . ?
C168 C169 C170 C171 4.0(5) . . . . ?
C168 C169 C164 C163 179.5(3) . . . . ?
C168 C169 C164 C165 -1.6(5) . . . . ?
C168 C167 C166 C165 -1.2(6) . . . . ?
C133 C128 C129 C130 -2.1(5) . . . . ?
C133 C132 C131 C130 0.4(6) . . . . ?
C46 C45 C50 C49 1.2(5) . . . . ?
C46 C47 C48 C49 0.1(6) . . . . ?
C164 C169 C170 C161 -0.7(5) . . . . ?
C164 C169 C170 C171 -177.3(3) . . . . ?
C164 C169 C168 C167 0.1(5) . . . . ?
C164 C165 C166 C167 -0.3(6) . . . . ?
C78 C77 C82 C81 2.4(6) . . . . ?
C145 C144 C143 P5 178.3(3) . . . . ?
C145 C144 C143 C148 -0.3(5) . . . . ?
C145 C146 C147 C148 1.3(6) . . . . ?
C31 C30 C29 C24 0.6(5) . . . . ?
C31 C30 C29 C28 179.2(4) . . . . ?
C55 C54 C53 C52 0.9(7) . . . . ?
C121 C120 C119 C118 178.9(3) . . . . ?
C132 C131 C130 C129 1.4(6) . . . . ?
C119 C120 C121 C122 -179.9(3) . . . . ?
C77 P4 C83 C88 -63.8(3) . . . . ?
C77 P4 C83 C84 114.4(3) . . . . ?
C77 P4 C76 C67 159.0(3) . . . . ?
C77 P4 C76 C75 -30.7(3) . . . . ?
C77 C78 C79 C80 1.4(7) . . . . ?
C77 C82 C81 C80 -0.6(7) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C141 C140 C139 C138 -1.7(7) . . . . ?
C116 C111 C112 C113 -3.6(5) . . . . ?
C84 C83 C88 C87 0.2(5) . . . . ?
C151 C152 C153 C154 -1.9(7) . . . . ?
C5 C4 C3 C2 -1.0(7) . . . . ?
C107 C108 C109 C110 -5.1(10) . . . . ?
C59 C58 C57 P3 -171.8(3) . . . . ?
C59 C58 C57 C66 -0.5(5) . . . . ?
C30 C29 C28 C27 -178.5(4) . . . . ?
C73 C72 C71 C70 -0.2(7) . . . . ?
C65 C66 C67 C76 -107.3(4) . . . . ?
C65 C66 C67 C68 73.7(4) . . . . ?
C65 C66 C57 P3 173.9(2) . . . . ?
C65 C66 C57 C58 3.0(5) . . . . ?
C82 C81 C80 C79 -0.8(8) . . . . ?
C81 C80 C79 C78 0.4(7) . . . . ?
C104 C99 C100 C101 -3.8(6) . . . . ?
C104 C103 C102 C101 -1.3(7) . . . . ?
C163 C164 C165 C166 -179.4(4) . . . . ?
C177 C172 C173 C174 1.1(6) . . . . ?
C177 C172 C171 C170 173.2(3) . . . . ?
C177 C172 C171 C180 -4.5(5) . . . . ?
C100 C99 C104 C103 2.4(6) . . . . ?
C100 C101 C102 C103 0.0(7) . . . . ?
C138 C137 C142 C141 0.4(6) . . . . ?
C185 C184 C183 C182 -1.3(9) . . . . ?
C74 C73 C72 C71 -179.7(4) . . . . ?
C178 C177 C176 C175 179.8(4) . . . . ?
C154 C149 C150 C151 -0.9(7) . . . . ?
C29 C28 C27 C26 -0.2(7) . . . . ?
C182 C181 C186 C185 -0.9(6) . . . . ?
C187 P8 C181 C186 -68.4(4) . . . . ?
C187 P8 C181 C182 107.8(4) . . . . ?
C187 P8 C180 C179 -28.4(3) . . . . ?
C187 P8 C180 C171 160.1(3) . . . . ?
C187 C188 C189 C190 0.0 . . . . ?
C188 C187 C192 C191 0.0 . . . . ?
C188 C189 C190 C191 0.0 . . . . ?
C189 C190 C191 C192 0.0 . . . . ?
C190 C191 C192 C187 0.0 . . . . ?
C192 C187 C188 C189 0.0 . . . . ?
C214 C209 C210 C211 0.8(8) . . . . ?
C214 C213 C212 C211 1.8(7) . . . . ?
C37 C36 C35 C34 -1.2(7) . . . . ?
C34 C33 C38 C37 -1.4(6) . . . . ?
C96 C91 C92 C93 7.1(9) . . . . ?
C96 C95 C94 C93 5.3(10) . . . . ?
C04V C05V C2AA C1AA 179.1(5) . . . . ?
C04V C05V C236 C237 -179.1(5) . . . . ?
C115 C114 C113 C112 3.8(6) . . . . ?
C219 C218 C217 C216 1.2(9) . . . . ?
C219 C220 C215 C216 1.0(9) . . . . ?
C110 C105 C106 C107 -1.4(7) . . . . ?
C79 C78 C77 P4 173.0(3) . . . . ?
C79 C78 C77 C82 -2.7(6) . . . . ?
C70 C69 C68 C67 179.6(4) . . . . ?
C70 C69 C68 C73 0.6(6) . . . . ?
C174 C175 C176 C177 1.1(7) . . . . ?
C72 C73 C74 C75 -179.0(4) . . . . ?
C35 C36 C37 C38 -1.4(7) . . . . ?
C165 C164 C163 C162 -179.6(4) . . . . ?
C176 C177 C178 C179 -178.5(4) . . . . ?
C139 C140 C141 C142 1.3(7) . . . . ?
C218 C219 C220 C215 0.2(8) . . . . ?
C218 C217 C216 C215 0.1(9) . . . . ?
C220 C219 C218 C217 -1.3(9) . . . . ?
C209 C214 C213 C212 -1.0(7) . . . . ?
C95 C94 C93 C92 -6.2(11) . . . . ?
C213 C214 C209 C210 -0.3(8) . . . . ?
C210 C211 C212 C213 -1.3(8) . . . . ?
C212 C211 C210 C209 0.0(8) . . . . ?
C05V C2AA C1AA C0AA 0.0 . . . . ?
C2AA C05V C236 C237 0.0 . . . . ?
C2AA C1AA C0AA C237 0.0 . . . . ?
C1AA C0AA C237 C236 0.0 . . . . ?
C0AA C237 C236 C05V 0.0 . . . . ?
C236 C05V C2AA C1AA 0.0 . . . . ?
C92 C91 C96 C95 -8.1(8) . . . . ?
C217 C216 C215 C220 -1.2(9) . . . . ?
C1A P8 C181 C186 -57.4(4) . . . . ?
C1A P8 C181 C182 118.8(4) . . . . ?
C1A P8 C180 C179 -30.5(4) . . . . ?
C1A P8 C180 C171 158.0(4) . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1A C1F C1E 0.0 . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1C C1D C1E C1F 0.0 . . . . ?
C1D C1E C1F C1A 0.0 . . . . ?
C1F C1A C1B C1C 0.0 . . . . ?
C195 C196 C197 C198 0.0 . . . . ?
C196 C195 C200 C199 0.0 . . . . ?
C196 C197 C198 C199 0.0 . . . . ?
C197 C198 C199 C200 0.0 . . . . ?
C198 C199 C200 C195 0.0 . . . . ?
C200 C195 C196 C197 0.0 . . . . ?
C1G C1L C1K C1J 0.0 . . . . ?
C1L C1G C1H C1I 0.0 . . . . ?
C1L C1K C1J C1I 0.0 . . . . ?
C1K C1J C1I C1H 0.0 . . . . ?
C1J C1I C1H C1G 0.0 . . . . ?
C1H C1G C1L C1K 0.0 . . . . ?
C202 C203 C204 C205 -178.4(8) . . . . ?
C202 C203 C208 C207 178.3(8) . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C203 C208 C207 0.0 . . . . ?
C204 C205 C206 C207 0.0 . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C203 0.0 . . . . ?
C208 C203 C204 C205 0.0 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.067 0.257 0.803 326.5 50.9 '1 C6H12'
2 0.067 0.757 0.197 326.5 51.4 '1 C6H12'
3 0.324 0.869 0.699 24.8 2.6 ?
4 0.356 0.995 0.541 12.2 2.1 ?
5 0.644 0.495 0.459 12.2 1.9 ?
6 0.676 0.369 0.301 24.8 2.6 ?
