#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:56:52 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346073.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_4346073
loop_
_publ_author_name
'Krytchankou, Ilya S.'
'Koshevoy, Igor O.'
'Gurzhiy, Vladislav V.'
'Pomogaev, Vladimir A.'
'Tunik, Sergey P.'
_publ_section_title
;
 Luminescence Solvato- and Vapochromism of Alkynyl-Phosphine Copper
 Clusters.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8288
_journal_page_last               8297
_journal_paper_doi               10.1021/acs.inorgchem.5b00239
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C106 H82 Cu6 P6, 2(F6 P), 4(C H2 Cl2), 2(Cl), C'
_chemical_formula_sum            'C111 H90 Cl10 Cu6 F12 P8'
_chemical_formula_weight         2635.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3259(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.98014(10)
_cell_length_b                   16.50234(15)
_cell_length_c                   23.7091(2)
_cell_measurement_reflns_used    37214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1420
_cell_measurement_theta_min      3.7540
_cell_volume                     5425.16(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0195265000
_diffrn_orient_matrix_UB_12      -0.0906020000
_diffrn_orient_matrix_UB_13      0.0093408000
_diffrn_orient_matrix_UB_21      -0.0446554000
_diffrn_orient_matrix_UB_22      -0.0077728000
_diffrn_orient_matrix_UB_23      -0.0626118000
_diffrn_orient_matrix_UB_31      0.0998147000
_diffrn_orient_matrix_UB_32      -0.0212214000
_diffrn_orient_matrix_UB_33      -0.0168663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.498
_diffrn_reflns_theta_min         3.187
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+23.3164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9542
_reflns_number_total             10747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00239_si_003.cif
_cod_data_source_block           3a
_cod_original_cell_volume        5425.15(8)
_cod_database_code               4346073
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 94.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C55B) = Uanis(C55A)
3. Others
 Fixed Sof: C55A(0.7) H55A(0.7) H55B(0.7) C55B(0.3) H55C(0.3) H55D(0.3)
 C56(0.5) Cl5(0.6) Cl6(0.4)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C55A(H55A,H55B), C55B(H55C,H55D), C54(H54A,H54B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
 C52(H52), C53(H53)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.82903(3) 1.02754(3) 0.49890(2) 0.01336(12) Uani 1 1 d . . . .
Cu2 Cu 0.90232(3) 0.88954(3) 0.47582(2) 0.01686(13) Uani 1 1 d . . . .
Cu3 Cu 0.99647(3) 1.02459(3) 0.44807(2) 0.01303(12) Uani 1 1 d . . . .
P1 P 0.71388(5) 1.01806(5) 0.42531(3) 0.01005(16) Uani 1 1 d . . . .
P2 P 0.81738(6) 0.86962(5) 0.39021(3) 0.01086(16) Uani 1 1 d . . . .
P3 P 0.89227(5) 1.03654(5) 0.36728(3) 0.00989(16) Uani 1 1 d . . . .
C1 C 0.7776(2) 0.97426(18) 0.36664(13) 0.0113(6) Uani 1 1 d . . . .
H1 H 0.7375 0.9747 0.3296 0.014 Uiso 1 1 calc R . . .
C2 C 1.0482(2) 0.9069(2) 0.47259(15) 0.0157(6) Uani 1 1 d . . . .
C3 C 1.1040(2) 0.8534(2) 0.46093(14) 0.0156(6) Uani 1 1 d . . . .
C4 C 1.1568(2) 0.7849(2) 0.44285(15) 0.0195(7) Uani 1 1 d . . . .
C5 C 1.1503(3) 0.7097(2) 0.46867(18) 0.0315(9) Uani 1 1 d . . . .
H5 H 1.1137 0.7038 0.4985 0.038 Uiso 1 1 calc R . . .
C6 C 1.1988(4) 0.6435(3) 0.4495(2) 0.0454(12) Uani 1 1 d . . . .
H6 H 1.1938 0.5931 0.4664 0.054 Uiso 1 1 calc R . . .
C7 C 1.2538(3) 0.6516(3) 0.4062(2) 0.0461(13) Uani 1 1 d . . . .
H7 H 1.2863 0.6070 0.3941 0.055 Uiso 1 1 calc R . . .
C8 C 1.2614(3) 0.7257(3) 0.3804(2) 0.0412(12) Uani 1 1 d . . . .
H8 H 1.2987 0.7308 0.3508 0.049 Uiso 1 1 calc R . . .
C9 C 1.2134(3) 0.7932(3) 0.39853(18) 0.0277(8) Uani 1 1 d . . . .
H9 H 1.2190 0.8433 0.3813 0.033 Uiso 1 1 calc R . . .
C10 C 0.8644(2) 0.9188(2) 0.55073(14) 0.0146(6) Uani 1 1 d . . . .
C11 C 0.8192(2) 0.9239(2) 0.59146(14) 0.0139(6) Uani 1 1 d . . . .
C12 C 0.7708(2) 0.9282(2) 0.64148(14) 0.0153(6) Uani 1 1 d . . . .
C13 C 0.7000(2) 0.9865(2) 0.64743(15) 0.0186(7) Uani 1 1 d . . . .
H13 H 0.6808 1.0222 0.6177 0.022 Uiso 1 1 calc R . . .
C14 C 0.6586(3) 0.9914(2) 0.69731(16) 0.0235(8) Uani 1 1 d . . . .
H14 H 0.6122 1.0307 0.7012 0.028 Uiso 1 1 calc R . . .
C15 C 0.6860(3) 0.9376(3) 0.74156(16) 0.0258(8) Uani 1 1 d . . . .
H15 H 0.6581 0.9410 0.7750 0.031 Uiso 1 1 calc R . . .
C16 C 0.7549(3) 0.8791(2) 0.73578(16) 0.0271(8) Uani 1 1 d . . . .
H16 H 0.7726 0.8427 0.7652 0.032 Uiso 1 1 calc R . . .
C17 C 0.7978(3) 0.8744(2) 0.68614(15) 0.0222(7) Uani 1 1 d . . . .
H17 H 0.8446 0.8354 0.6826 0.027 Uiso 1 1 calc R . . .
C18 C 0.6503(2) 1.1102(2) 0.39994(13) 0.0133(6) Uani 1 1 d . . . .
C19 C 0.5714(2) 1.1113(2) 0.35734(14) 0.0175(7) Uani 1 1 d . . . .
H19 H 0.5520 1.0641 0.3378 0.021 Uiso 1 1 calc R . . .
C20 C 0.5219(3) 1.1833(2) 0.34432(16) 0.0236(8) Uani 1 1 d . . . .
H20 H 0.4693 1.1839 0.3160 0.028 Uiso 1 1 calc R . . .
C21 C 0.5501(3) 1.2542(2) 0.37326(17) 0.0254(8) Uani 1 1 d . . . .
H21 H 0.5163 1.3020 0.3646 0.030 Uiso 1 1 calc R . . .
C22 C 0.6288(3) 1.2535(2) 0.41507(16) 0.0218(7) Uani 1 1 d . . . .
H22 H 0.6485 1.3010 0.4342 0.026 Uiso 1 1 calc R . . .
C23 C 0.6786(2) 1.1817(2) 0.42849(14) 0.0161(6) Uani 1 1 d . . . .
H23 H 0.7312 1.1815 0.4568 0.019 Uiso 1 1 calc R . . .
C24 C 0.6162(2) 0.94983(19) 0.43661(14) 0.0125(6) Uani 1 1 d . . . .
C25 C 0.6044(2) 0.9318(2) 0.49287(14) 0.0154(6) Uani 1 1 d . . . .
H25 H 0.6472 0.9531 0.5224 0.019 Uiso 1 1 calc R . . .
C26 C 0.5294(3) 0.8823(2) 0.50504(15) 0.0201(7) Uani 1 1 d . . . .
H26 H 0.5222 0.8705 0.5426 0.024 Uiso 1 1 calc R . . .
C27 C 0.4653(3) 0.8504(2) 0.46124(16) 0.0217(7) Uani 1 1 d . . . .
H27 H 0.4152 0.8172 0.4694 0.026 Uiso 1 1 calc R . . .
C28 C 0.4760(2) 0.8682(2) 0.40508(15) 0.0193(7) Uani 1 1 d . . . .
H28 H 0.4329 0.8468 0.3757 0.023 Uiso 1 1 calc R . . .
C29 C 0.5508(2) 0.9179(2) 0.39265(14) 0.0151(6) Uani 1 1 d . . . .
H29 H 0.5574 0.9299 0.3550 0.018 Uiso 1 1 calc R . . .
C30 C 0.7158(2) 0.7998(2) 0.38562(14) 0.0155(6) Uani 1 1 d . . . .
C31 C 0.6634(2) 0.7766(2) 0.33395(15) 0.0194(7) Uani 1 1 d . . . .
H53 H 0.6753 0.8014 0.3003 0.023 Uiso 1 1 calc R . . .
C32 C 0.5935(3) 0.7165(2) 0.33288(17) 0.0261(8) Uani 1 1 d . . . .
H52 H 0.5584 0.7014 0.2985 0.031 Uiso 1 1 calc R . . .
C33 C 0.5761(3) 0.6789(3) 0.38300(19) 0.0314(9) Uani 1 1 d . . . .
H51 H 0.5297 0.6383 0.3821 0.038 Uiso 1 1 calc R . . .
C34 C 0.6273(3) 0.7017(2) 0.43400(18) 0.0293(9) Uani 1 1 d . . . .
H50 H 0.6152 0.6765 0.4675 0.035 Uiso 1 1 calc R . . .
C35 C 0.6973(3) 0.7623(2) 0.43590(16) 0.0198(7) Uani 1 1 d . . . .
H49 H 0.7314 0.7777 0.4705 0.024 Uiso 1 1 calc R . . .
C36 C 0.8811(2) 0.82615(19) 0.33502(14) 0.0130(6) Uani 1 1 d . . . .
C37 C 0.9517(2) 0.7696(2) 0.35403(15) 0.0166(7) Uani 1 1 d . . . .
H43 H 0.9652 0.7585 0.3927 0.020 Uiso 1 1 calc R . . .
C38 C 1.0024(3) 0.7294(2) 0.31542(17) 0.0215(7) Uani 1 1 d . . . .
H44 H 1.0494 0.6914 0.3282 0.026 Uiso 1 1 calc R . . .
C39 C 0.9824(3) 0.7462(2) 0.25803(16) 0.0236(8) Uani 1 1 d . . . .
H45 H 1.0168 0.7202 0.2322 0.028 Uiso 1 1 calc R . . .
C40 C 0.9107(3) 0.8021(2) 0.23866(15) 0.0215(7) Uani 1 1 d . . . .
H46 H 0.8974 0.8131 0.2000 0.026 Uiso 1 1 calc R . . .
C41 C 0.8592(2) 0.8413(2) 0.27667(15) 0.0161(6) Uani 1 1 d . . . .
H47 H 0.8103 0.8774 0.2636 0.019 Uiso 1 1 calc R . . .
C42 C 0.9500(2) 1.00893(19) 0.30496(14) 0.0134(6) Uani 1 1 d . . . .
C43 C 1.0347(2) 0.9636(2) 0.31373(14) 0.0156(6) Uani 1 1 d . . . .
H31 H 1.0590 0.9471 0.3503 0.019 Uiso 1 1 calc R . . .
C44 C 1.0831(3) 0.9428(2) 0.26789(16) 0.0207(7) Uani 1 1 d . . . .
H32 H 1.1396 0.9124 0.2739 0.025 Uiso 1 1 calc R . . .
C45 C 1.0471(3) 0.9674(2) 0.21327(16) 0.0217(7) Uani 1 1 d . . . .
H33 H 1.0796 0.9538 0.1827 0.026 Uiso 1 1 calc R . . .
C46 C 0.9631(3) 1.0123(2) 0.20427(15) 0.0223(7) Uani 1 1 d . . . .
H34 H 0.9387 1.0282 0.1676 0.027 Uiso 1 1 calc R . . .
C47 C 0.9148(3) 1.0337(2) 0.24986(14) 0.0172(7) Uani 1 1 d . . . .
H35 H 0.8588 1.0646 0.2436 0.021 Uiso 1 1 calc R . . .
C48 C 0.8516(2) 1.13965(19) 0.35010(13) 0.0126(6) Uani 1 1 d . . . .
C49 C 0.7742(2) 1.1578(2) 0.30836(14) 0.0157(6) Uani 1 1 d . . . .
H37 H 0.7396 1.1162 0.2888 0.019 Uiso 1 1 calc R . . .
C50 C 0.7494(3) 1.2379(2) 0.29635(15) 0.0207(7) Uani 1 1 d . . . .
H38 H 0.6977 1.2498 0.2688 0.025 Uiso 1 1 calc R . . .
C51 C 0.8011(3) 1.3005(2) 0.32516(16) 0.0237(8) Uani 1 1 d . . . .
H39 H 0.7841 1.3541 0.3170 0.028 Uiso 1 1 calc R . . .
C52 C 0.8784(3) 1.2827(2) 0.36612(16) 0.0229(8) Uani 1 1 d . . . .
H40 H 0.9136 1.3245 0.3851 0.028 Uiso 1 1 calc R . . .
C53 C 0.9035(3) 1.2026(2) 0.37881(14) 0.0169(7) Uani 1 1 d . . . .
H41 H 0.9549 1.1910 0.4065 0.020 Uiso 1 1 calc R . . .
Cl3 Cl 0.8468(2) 0.59586(17) 0.55911(10) 0.1082(9) Uani 1 1 d . . . .
Cl4 Cl 0.71836(18) 0.71940(11) 0.59174(8) 0.0829(6) Uani 1 1 d . . . .
C55A C 0.7489(6) 0.6172(4) 0.5941(3) 0.0405(14) Uani 0.7 1 d . P A 1
H55A H 0.7633 0.6006 0.6335 0.049 Uiso 0.7 1 calc R P A 1
H55B H 0.6940 0.5859 0.5771 0.049 Uiso 0.7 1 calc R P A 1
C55B C 0.8418(13) 0.7168(10) 0.5799(7) 0.0405(14) Uani 0.3 1 d . P A 2
H55C H 0.8853 0.7300 0.6139 0.049 Uiso 0.3 1 calc R P A 2
H55D H 0.8545 0.7518 0.5488 0.049 Uiso 0.3 1 calc R P A 2
P4 P 0.41297(8) 0.48007(6) 0.30191(4) 0.0273(2) Uani 1 1 d . . . .
F1 F 0.3886(2) 0.38808(17) 0.31345(13) 0.0456(7) Uani 1 1 d . . . .
F2 F 0.4115(3) 0.5040(3) 0.36624(14) 0.0721(11) Uani 1 1 d . . . .
F3 F 0.5233(2) 0.4634(3) 0.3136(2) 0.0794(12) Uani 1 1 d . . . .
F4 F 0.4353(3) 0.5725(2) 0.28816(16) 0.0730(12) Uani 1 1 d . . . .
F5 F 0.4111(4) 0.4608(2) 0.23633(13) 0.0765(13) Uani 1 1 d . . . .
F6 F 0.3003(2) 0.4978(2) 0.2894(2) 0.0714(11) Uani 1 1 d . . . .
Cl1 Cl 0.05098(13) 0.44136(16) 0.56587(6) 0.0835(6) Uani 1 1 d . . . .
Cl2 Cl 0.24331(17) 0.50500(11) 0.60039(8) 0.0797(5) Uani 1 1 d . . . .
C54 C 0.1652(4) 0.4228(3) 0.6010(3) 0.0553(14) Uani 1 1 d . . . .
H54A H 0.1927 0.3768 0.5833 0.066 Uiso 1 1 calc R . . .
H54B H 0.1598 0.4085 0.6401 0.066 Uiso 1 1 calc R . . .
C56 C 0.5254(16) 1.5140(8) 0.4932(8) 0.091(6) Uani 0.5 1 d . P . .
Cl5 Cl 0.5389(2) 1.41530(19) 0.49044(14) 0.0741(9) Uani 0.6 1 d . P B 1
Cl6 Cl 0.5971(4) 1.4717(4) 0.4868(2) 0.094(2) Uani 0.4 1 d . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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
Cu2 Cu1 Cu3 60.785(18) . .
Cu2 Cu1 Cu3 57.723(18) . 3_776
Cu3 Cu1 Cu3 55.966(19) 3_776 .
P1 Cu1 Cu2 92.22(3) . .
P1 Cu1 Cu3 148.44(3) . 3_776
P1 Cu1 Cu3 103.00(3) . .
P1 Cu1 C3 126.44(9) . 3_776
C2 Cu1 Cu2 101.25(10) 3_776 .
C2 Cu1 Cu3 50.22(9) 3_776 3_776
C2 Cu1 Cu3 55.84(10) 3_776 .
C2 Cu1 P1 141.35(10) 3_776 .
C2 Cu1 C3 31.88(13) 3_776 3_776
C2 Cu1 C10 97.24(13) 3_776 .
C3 Cu1 Cu2 132.90(9) 3_776 .
C3 Cu1 Cu3 82.78(9) 3_776 .
C3 Cu1 Cu3 77.80(8) 3_776 3_776
C10 Cu1 Cu2 48.01(9) . .
C10 Cu1 Cu3 94.96(9) . .
C10 Cu1 Cu3 50.35(8) . 3_776
C10 Cu1 P1 118.08(9) . .
C10 Cu1 C3 114.25(12) . 3_776
Cu1 Cu2 Cu3 62.930(19) . .
Cu3 Cu2 Cu1 64.114(19) 3_776 .
Cu3 Cu2 Cu3 58.44(2) 3_776 .
P2 Cu2 Cu1 98.19(3) . .
P2 Cu2 Cu3 153.73(3) . 3_776
P2 Cu2 Cu3 96.80(3) . .
C2 Cu2 Cu1 107.74(10) . .
C2 Cu2 Cu3 59.55(10) . 3_776
C2 Cu2 Cu3 50.67(9) . .
C2 Cu2 P2 113.41(10) . .
C10 Cu2 Cu1 55.64(10) . .
C10 Cu2 Cu3 54.67(9) . 3_776
C10 Cu2 Cu3 102.19(10) . .
C10 Cu2 P2 132.66(10) . .
C10 Cu2 C2 112.18(13) . .
Cu1 Cu3 Cu1 124.032(19) 3_776 .
Cu2 Cu3 Cu1 96.03(2) 3_776 .
Cu2 Cu3 Cu1 58.164(18) 3_776 3_776
Cu2 Cu3 Cu1 93.56(2) . 3_776
Cu2 Cu3 Cu1 56.285(17) . .
Cu2 Cu3 Cu2 121.55(2) 3_776 .
Cu2 Cu3 Cu3 63.48(2) 3_776 3_776
Cu3 Cu3 Cu1 61.43(2) 3_776 .
Cu3 Cu3 Cu1 62.60(2) 3_776 3_776
Cu3 Cu3 Cu2 58.07(2) 3_776 .
P3 Cu3 Cu1 148.90(3) . 3_776
P3 Cu3 Cu1 83.00(3) . .
P3 Cu3 Cu2 89.83(3) . .
P3 Cu3 Cu2 141.55(3) . 3_776
P3 Cu3 Cu3 140.98(4) . 3_776
P3 Cu3 C2 115.37(8) . 3_776
C2 Cu3 Cu1 48.35(9) . 3_776
C2 Cu3 Cu1 95.50(8) 3_776 3_776
C2 Cu3 Cu1 46.84(8) 3_776 .
C2 Cu3 Cu1 100.02(9) . .
C2 Cu3 Cu2 48.85(9) . .
C2 Cu3 Cu2 49.53(8) 3_776 3_776
C2 Cu3 Cu2 100.02(9) . 3_776
C2 Cu3 Cu2 90.83(8) 3_776 .
C2 Cu3 Cu3 58.82(9) . 3_776
C2 Cu3 Cu3 50.85(8) 3_776 3_776
C2 Cu3 P3 118.07(9) . .
C2 Cu3 C2 109.67(10) . 3_776
C2 Cu3 C10 96.75(12) . 3_776
C10 Cu3 Cu1 51.68(9) 3_776 3_776
C10 Cu3 Cu1 143.05(9) 3_776 .
C10 Cu3 Cu2 48.46(9) 3_776 3_776
C10 Cu3 Cu2 144.93(9) 3_776 .
C10 Cu3 Cu3 101.48(9) 3_776 3_776
C10 Cu3 P3 117.13(9) 3_776 .
C10 Cu3 C2 96.46(12) 3_776 3_776
C1 P1 Cu1 104.04(10) . .
C18 P1 Cu1 118.27(11) . .
C18 P1 C1 109.38(14) . .
C24 P1 Cu1 114.24(11) . .
C24 P1 C1 107.79(14) . .
C24 P1 C18 102.81(15) . .
C1 P2 Cu2 103.73(10) . .
C30 P2 Cu2 117.77(12) . .
C30 P2 C1 111.40(15) . .
C36 P2 Cu2 117.22(11) . .
C36 P2 C1 107.57(14) . .
C36 P2 C30 99.02(15) . .
C1 P3 Cu3 114.24(10) . .
C42 P3 Cu3 111.05(11) . .
C42 P3 C1 108.51(14) . .
C48 P3 Cu3 114.78(11) . .
C48 P3 C1 105.30(14) . .
C48 P3 C42 102.08(15) . .
P1 C1 P3 105.28(15) . .
P1 C1 H1 112.8 . .
P2 C1 P1 106.41(15) . .
P2 C1 P3 106.09(15) . .
P2 C1 H1 112.8 . .
P3 C1 H1 112.8 . .
Cu1 C2 Cu2 147.22(18) 3_776 .
Cu1 C2 Cu3 81.43(12) 3_776 .
Cu1 C2 Cu3 77.33(11) 3_776 3_776
Cu2 C2 Cu3 80.48(12) . .
Cu2 C2 Cu3 70.92(10) . 3_776
Cu3 C2 Cu3 70.33(10) . 3_776
C3 C2 Cu1 85.7(2) . 3_776
C3 C2 Cu2 124.3(3) . .
C3 C2 Cu3 139.9(3) . 3_776
C3 C2 Cu3 142.7(3) . .
C2 C3 Cu1 62.4(2) . 3_776
C2 C3 C4 171.4(3) . .
C4 C3 Cu1 126.0(2) . 3_776
C5 C4 C3 120.2(4) . .
C5 C4 C9 119.5(4) . .
C9 C4 C3 120.3(3) . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.6(4) . .
C6 C5 H5 120.2 . .
C5 C6 H6 119.6 . .
C7 C6 C5 120.8(5) . .
C7 C6 H6 119.6 . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.3(4) . .
C8 C7 H7 119.9 . .
C7 C8 H8 119.9 . .
C7 C8 C9 120.2(4) . .
C9 C8 H8 119.9 . .
C4 C9 H9 120.3 . .
C8 C9 C4 119.5(4) . .
C8 C9 H9 120.3 . .
Cu2 C10 Cu1 76.35(11) . .
Cu2 C10 Cu3 76.87(11) . 3_776
Cu3 C10 Cu1 77.97(11) 3_776 .
C11 C10 Cu1 106.5(2) . .
C11 C10 Cu2 162.0(3) . .
C11 C10 Cu3 121.1(3) . 3_776
C10 C11 C12 176.7(3) . .
C13 C12 C11 122.0(3) . .
C17 C12 C11 118.8(3) . .
C17 C12 C13 119.1(3) . .
C12 C13 H13 119.9 . .
C14 C13 C12 120.3(3) . .
C14 C13 H13 119.9 . .
C13 C14 H14 119.9 . .
C13 C14 C15 120.1(4) . .
C15 C14 H14 119.9 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.2(4) . .
C17 C16 H16 119.9 . .
C12 C17 H17 119.9 . .
C16 C17 C12 120.2(4) . .
C16 C17 H17 119.9 . .
C19 C18 P1 123.8(3) . .
C23 C18 P1 116.8(2) . .
C23 C18 C19 119.2(3) . .
C18 C19 H19 120.1 . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.1 . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.5(3) . .
C21 C20 H20 119.7 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.8(3) . .
C22 C21 H21 120.1 . .
C21 C22 H22 120.0 . .
C21 C22 C23 120.0(4) . .
C23 C22 H22 120.0 . .
C18 C23 H23 119.7 . .
C22 C23 C18 120.6(3) . .
C22 C23 H23 119.7 . .
C25 C24 P1 117.1(2) . .
C25 C24 C29 119.0(3) . .
C29 C24 P1 123.8(2) . .
C24 C25 H25 119.7 . .
C26 C25 C24 120.5(3) . .
C26 C25 H25 119.7 . .
C25 C26 H26 120.0 . .
C27 C26 C25 120.1(3) . .
C27 C26 H26 120.0 . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.0(3) . .
C28 C27 H27 120.0 . .
C27 C28 H28 119.9 . .
C27 C28 C29 120.2(3) . .
C29 C28 H28 119.9 . .
C24 C29 H29 119.9 . .
C28 C29 C24 120.2(3) . .
C28 C29 H29 119.9 . .
C31 C30 P2 122.8(3) . .
C35 C30 P2 117.2(3) . .
C35 C30 C31 119.6(3) . .
C30 C31 H53 120.0 . .
C32 C31 C30 119.9(3) . .
C32 C31 H53 120.0 . .
C31 C32 H52 119.9 . .
C33 C32 C31 120.2(4) . .
C33 C32 H52 119.9 . .
C32 C33 H51 120.0 . .
C34 C33 C32 120.0(4) . .
C34 C33 H51 120.0 . .
C33 C34 H50 119.7 . .
C33 C34 C35 120.5(4) . .
C35 C34 H50 119.7 . .
C30 C35 C34 119.7(3) . .
C30 C35 H49 120.2 . .
C34 C35 H49 120.2 . .
C37 C36 P2 115.0(2) . .
C37 C36 C41 119.8(3) . .
C41 C36 P2 125.0(3) . .
C36 C37 H43 119.8 . .
C36 C37 C38 120.4(3) . .
C38 C37 H43 119.8 . .
C37 C38 H44 120.2 . .
C39 C38 C37 119.6(3) . .
C39 C38 H44 120.2 . .
C38 C39 H45 119.9 . .
C38 C39 C40 120.2(3) . .
C40 C39 H45 119.9 . .
C39 C40 H46 119.8 . .
C41 C40 C39 120.4(3) . .
C41 C40 H46 119.8 . .
C36 C41 H47 120.2 . .
C40 C41 C36 119.6(3) . .
C40 C41 H47 120.2 . .
C43 C42 P3 117.9(3) . .
C43 C42 C47 119.2(3) . .
C47 C42 P3 122.9(3) . .
C42 C43 H31 119.9 . .
C42 C43 C44 120.2(3) . .
C44 C43 H31 119.9 . .
C43 C44 H32 120.0 . .
C45 C44 C43 120.0(3) . .
C45 C44 H32 120.0 . .
C44 C45 H33 120.0 . .
C46 C45 C44 120.0(3) . .
C46 C45 H33 120.0 . .
C45 C46 H34 119.9 . .
C45 C46 C47 120.2(3) . .
C47 C46 H34 119.9 . .
C42 C47 H35 119.9 . .
C46 C47 C42 120.3(3) . .
C46 C47 H35 119.9 . .
C49 C48 P3 123.2(3) . .
C53 C48 P3 117.3(3) . .
C53 C48 C49 119.5(3) . .
C48 C49 H37 120.0 . .
C50 C49 C48 119.9(3) . .
C50 C49 H37 120.0 . .
C49 C50 H38 119.8 . .
C49 C50 C51 120.4(3) . .
C51 C50 H38 119.8 . .
C50 C51 H39 120.1 . .
C52 C51 C50 119.8(3) . .
C52 C51 H39 120.1 . .
C51 C52 H40 119.9 . .
C51 C52 C53 120.3(3) . .
C53 C52 H40 119.9 . .
C48 C53 H41 119.9 . .
C52 C53 C48 120.1(3) . .
C52 C53 H41 119.9 . .
Cl3 C55A Cl4 112.9(4) . .
Cl3 C55A H55A 109.0 . .
Cl3 C55A H55B 109.0 . .
Cl4 C55A H55A 109.0 . .
Cl4 C55A H55B 109.0 . .
H55A C55A H55B 107.8 . .
Cl3 C55B H55C 112.3 . .
Cl3 C55B H55D 112.3 . .
Cl4 C55B Cl3 97.1(7) . .
Cl4 C55B H55C 112.3 . .
Cl4 C55B H55D 112.3 . .
H55C C55B H55D 109.9 . .
F1 P4 F4 177.99(19) . .
F1 P4 F6 88.81(18) . .
F2 P4 F1 92.5(2) . .
F2 P4 F4 89.2(2) . .
F2 P4 F5 176.7(3) . .
F2 P4 F6 90.0(2) . .
F3 P4 F1 91.7(2) . .
F3 P4 F2 90.3(2) . .
F3 P4 F4 89.5(2) . .
F3 P4 F5 91.8(3) . .
F3 P4 F6 179.4(3) . .
F5 P4 F1 90.00(18) . .
F5 P4 F4 88.3(2) . .
F5 P4 F6 87.8(3) . .
F6 P4 F4 90.0(2) . .
Cl1 C54 Cl2 113.6(4) . .
Cl1 C54 H54A 108.9 . .
Cl1 C54 H54B 108.9 . .
Cl2 C54 H54A 108.9 . .
Cl2 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
C56 C56 Cl5 67.7(19) 3_686 .
C56 C56 Cl5 78(3) 3_686 3_686
C56 C56 Cl6 38(2) 3_686 3_686
C56 C56 Cl6 115(2) 3_686 .
Cl5 C56 Cl5 146.0(13) 3_686 .
Cl6 C56 Cl6 152.6(9) . 3_686
C56 Cl5 C56 34.0(13) 3_686 .
C56 Cl6 C56 27.4(9) . 3_686
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 2.5844(7) .
Cu1 Cu3 2.7368(7) 3_776
Cu1 Cu3 2.7665(7) .
Cu1 P1 2.2236(9) .
Cu1 C2 2.068(3) 3_776
Cu1 C3 2.327(3) 3_776
Cu1 C10 2.195(3) .
Cu2 Cu3 2.5719(7) 3_776
Cu2 P2 2.2413(9) .
Cu2 C2 2.070(3) .
Cu2 C10 1.977(3) .
Cu3 Cu1 2.7367(7) 3_776
Cu3 Cu2 2.7117(7) .
Cu3 Cu2 2.5719(7) 3_776
Cu3 Cu3 2.5824(9) 3_776
Cu3 P3 2.2625(9) .
Cu3 C2 2.346(3) 3_776
Cu3 C2 2.127(3) .
Cu3 C10 2.154(3) 3_776
P1 C1 1.889(3) .
P1 C18 1.823(3) .
P1 C24 1.816(3) .
P2 C1 1.877(3) .
P2 C30 1.822(3) .
P2 C36 1.821(3) .
P3 C1 1.903(3) .
P3 C42 1.830(3) .
P3 C48 1.824(3) .
C1 H1 0.9800 .
C2 Cu1 2.068(3) 3_776
C2 Cu3 2.346(3) 3_776
C2 C3 1.232(5) .
C3 Cu1 2.327(3) 3_776
C3 C4 1.446(5) .
C4 C5 1.391(6) .
C4 C9 1.401(5) .
C5 H5 0.9300 .
C5 C6 1.393(6) .
C6 H6 0.9300 .
C6 C7 1.366(8) .
C7 H7 0.9300 .
C7 C8 1.377(8) .
C8 H8 0.9300 .
C8 C9 1.397(6) .
C9 H9 0.9300 .
C10 Cu3 2.154(3) 3_776
C10 C11 1.223(5) .
C11 C12 1.440(5) .
C12 C13 1.400(5) .
C12 C17 1.397(5) .
C13 H13 0.9300 .
C13 C14 1.384(5) .
C14 H14 0.9300 .
C14 C15 1.390(6) .
C15 H15 0.9300 .
C15 C16 1.383(6) .
C16 H16 0.9300 .
C16 C17 1.389(5) .
C17 H17 0.9300 .
C18 C19 1.398(5) .
C18 C23 1.393(5) .
C19 H19 0.9300 .
C19 C20 1.389(5) .
C20 H20 0.9300 .
C20 C21 1.389(6) .
C21 H21 0.9300 .
C21 C22 1.384(6) .
C22 H22 0.9300 .
C22 C23 1.389(5) .
C23 H23 0.9300 .
C24 C25 1.397(5) .
C24 C29 1.399(5) .
C25 H25 0.9300 .
C25 C26 1.388(5) .
C26 H26 0.9300 .
C26 C27 1.386(5) .
C27 H27 0.9300 .
C27 C28 1.389(5) .
C28 H28 0.9300 .
C28 C29 1.390(5) .
C29 H29 0.9300 .
C30 C31 1.398(5) .
C30 C35 1.395(5) .
C31 H53 0.9300 .
C32 C31 1.390(5) .
C32 H52 0.9300 .
C33 C32 1.389(6) .
C33 H51 0.9300 .
C34 C33 1.377(6) .
C34 H50 0.9300 .
C35 C34 1.396(5) .
C35 H49 0.9300 .
C36 C37 1.391(5) .
C36 C41 1.401(5) .
C37 H43 0.9300 .
C37 C38 1.395(5) .
C38 H44 0.9300 .
C38 C39 1.382(6) .
C39 H45 0.9300 .
C39 C40 1.396(6) .
C40 H46 0.9300 .
C40 C41 1.383(5) .
C41 H47 0.9300 .
C42 C43 1.393(5) .
C42 C47 1.397(5) .
C43 H31 0.9300 .
C43 C44 1.395(5) .
C44 H32 0.9300 .
C44 C45 1.389(5) .
C45 H33 0.9300 .
C45 C46 1.382(6) .
C46 H34 0.9300 .
C46 C47 1.391(5) .
C47 H35 0.9300 .
C48 C49 1.402(5) .
C48 C53 1.394(5) .
C49 H37 0.9300 .
C49 C50 1.387(5) .
C50 H38 0.9300 .
C50 C51 1.390(6) .
C51 H39 0.9300 .
C51 C52 1.389(6) .
C52 H40 0.9300 .
C52 C53 1.391(5) .
C53 H41 0.9300 .
Cl3 C55A 1.725(8) .
Cl3 C55B 2.059(17) .
Cl4 C55A 1.738(7) .
Cl4 C55B 1.784(18) .
C55A H55A 0.9700 .
C55A H55B 0.9700 .
C55B H55C 0.9700 .
C55B H55D 0.9700 .
P4 F1 1.587(3) .
P4 F2 1.578(3) .
P4 F3 1.557(3) .
P4 F4 1.599(3) .
P4 F5 1.584(3) .
P4 F6 1.593(3) .
Cl1 C54 1.731(6) .
Cl2 C54 1.742(6) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C56 C56 0.94(4) 3_686
C56 Cl5 1.642(15) .
C56 Cl5 1.55(2) 3_686
C56 Cl6 1.25(2) .
C56 Cl6 1.85(2) 3_686
Cl5 C56 1.55(2) 3_686
Cl6 C56 1.85(2) 3_686
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_4
Cu1 P1 C1 P2 64.90(14) . .
Cu1 P1 C1 P3 -47.43(15) . .
Cu1 P1 C18 C19 -174.4(2) . .
Cu1 P1 C18 C23 0.3(3) . .
Cu1 P1 C24 C25 20.6(3) . .
Cu1 P1 C24 C29 -162.3(2) . .
Cu1 C3 C4 C5 117.4(4) 3_776 .
Cu1 C3 C4 C9 -63.8(4) 3_776 .
Cu2 P2 C1 P1 -54.21(15) . .
Cu2 P2 C1 P3 57.56(14) . .
Cu2 P2 C30 C31 -173.7(2) . .
Cu2 P2 C30 C35 -0.4(3) . .
Cu2 P2 C36 C37 34.9(3) . .
Cu2 P2 C36 C41 -149.8(2) . .
Cu2 C2 C3 Cu1 -165.8(3) . 3_776
Cu3 P3 C42 C43 18.2(3) . .
Cu3 P3 C42 C47 -159.6(2) . .
Cu3 P3 C48 C49 -167.6(2) . .
Cu3 P3 C48 C53 15.0(3) . .
Cu3 C2 C3 Cu1 69.8(4) . 3_776
Cu3 C2 C3 Cu1 -64.4(3) 3_776 3_776
P1 C18 C19 C20 174.1(3) . .
P1 C18 C23 C22 -174.7(3) . .
P1 C24 C25 C26 177.8(3) . .
P1 C24 C29 C28 -177.8(3) . .
P2 C30 C31 C32 173.0(3) . .
P2 C30 C35 C34 -173.0(3) . .
P2 C36 C37 C38 177.1(3) . .
P2 C36 C41 C40 -177.6(3) . .
P3 C42 C43 C44 -178.2(3) . .
P3 C42 C47 C46 178.6(3) . .
P3 C48 C49 C50 -177.9(2) . .
P3 C48 C53 C52 177.6(3) . .
C1 P1 C18 C19 66.8(3) . .
C1 P1 C18 C23 -118.5(3) . .
C1 P1 C24 C25 135.7(3) . .
C1 P1 C24 C29 -47.2(3) . .
C1 P2 C30 C31 66.7(3) . .
C1 P2 C30 C35 -120.0(3) . .
C1 P2 C36 C37 151.2(2) . .
C1 P2 C36 C41 -33.6(3) . .
C1 P3 C42 C43 -108.2(3) . .
C1 P3 C42 C47 74.1(3) . .
C1 P3 C48 C49 -41.1(3) . .
C1 P3 C48 C53 141.5(2) . .
C3 C4 C5 C6 177.8(4) . .
C3 C4 C9 C8 -177.9(4) . .
C4 C5 C6 C7 0.9(7) . .
C5 C4 C9 C8 0.9(6) . .
C5 C6 C7 C8 -0.5(8) . .
C6 C7 C8 C9 0.4(7) . .
C7 C8 C9 C4 -0.6(6) . .
C9 C4 C5 C6 -1.1(6) . .
C11 C12 C13 C14 -176.8(3) . .
C11 C12 C17 C16 177.6(3) . .
C12 C13 C14 C15 -0.8(6) . .
C13 C12 C17 C16 -0.1(6) . .
C13 C14 C15 C16 -0.1(6) . .
C14 C15 C16 C17 0.9(6) . .
C15 C16 C17 C12 -0.8(6) . .
C17 C12 C13 C14 0.9(5) . .
C18 P1 C1 P2 -167.83(15) . .
C18 P1 C1 P3 79.84(18) . .
C18 P1 C24 C25 -108.8(3) . .
C18 P1 C24 C29 68.3(3) . .
C18 C19 C20 C21 0.0(5) . .
C19 C18 C23 C22 0.2(5) . .
C19 C20 C21 C22 0.6(6) . .
C20 C21 C22 C23 -0.8(6) . .
C21 C22 C23 C18 0.4(5) . .
C23 C18 C19 C20 -0.4(5) . .
C24 P1 C1 P2 -56.75(19) . .
C24 P1 C1 P3 -169.07(14) . .
C24 P1 C18 C19 -47.5(3) . .
C24 P1 C18 C23 127.2(3) . .
C24 C25 C26 C27 -0.1(5) . .
C25 C24 C29 C28 -0.7(5) . .
C25 C26 C27 C28 -0.2(6) . .
C26 C27 C28 C29 0.0(6) . .
C27 C28 C29 C24 0.4(5) . .
C29 C24 C25 C26 0.6(5) . .
C30 P2 C1 P1 73.45(19) . .
C30 P2 C1 P3 -174.79(15) . .
C30 P2 C36 C37 -92.8(3) . .
C30 P2 C36 C41 82.4(3) . .
C30 C35 C34 C33 -0.4(6) . .
C31 C30 C35 C34 0.5(5) . .
C33 C32 C31 C30 -0.5(6) . .
C34 C33 C32 C31 0.6(6) . .
C35 C30 C31 C32 -0.1(5) . .
C35 C34 C33 C32 -0.2(7) . .
C36 P2 C1 P1 -179.05(14) . .
C36 P2 C1 P3 -67.28(18) . .
C36 P2 C30 C31 -46.3(3) . .
C36 P2 C30 C35 127.0(3) . .
C36 C37 C38 C39 0.2(5) . .
C37 C36 C41 C40 -2.5(5) . .
C37 C38 C39 C40 -1.1(5) . .
C38 C39 C40 C41 0.2(5) . .
C39 C40 C41 C36 1.7(5) . .
C41 C36 C37 C38 1.6(5) . .
C42 P3 C48 C49 72.1(3) . .
C42 P3 C48 C53 -105.2(3) . .
C42 C43 C44 C45 0.1(5) . .
C43 C42 C47 C46 0.9(5) . .
C43 C44 C45 C46 -0.3(5) . .
C44 C45 C46 C47 0.7(5) . .
C45 C46 C47 C42 -1.0(5) . .
C47 C42 C43 C44 -0.4(5) . .
C48 P3 C42 C43 141.0(3) . .
C48 P3 C42 C47 -36.8(3) . .
C48 C49 C50 C51 0.5(5) . .
C49 C48 C53 C52 0.1(5) . .
C49 C50 C51 C52 0.2(5) . .
C50 C51 C52 C53 -0.7(6) . .
C51 C52 C53 C48 0.6(5) . .
C53 C48 C49 C50 -0.6(5) . .
C55A Cl4 C55B Cl3 17.2(5) . .
C55B Cl3 C55A Cl4 20.0(6) . .
C55B Cl4 C55A Cl3 -22.3(6) . .
Cl5 C56 Cl5 C56 -0.004(14) 3_686 3_686
Cl5 C56 Cl6 C56 -16(3) . 3_686
Cl5 C56 Cl6 C56 135(7) 3_686 3_686
Cl6 C56 Cl5 C56 164(3) . 3_686
Cl6 C56 Cl5 C56 -8.1(14) 3_686 3_686
Cl6 C56 Cl6 C56 -0.005(12) 3_686 3_686
