#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:54:59 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569482.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_1569482
loop_
_publ_author_name
'Appleby, Martin V.'
'Cowin, Rory A.'
'Ivalo, Iona I.'
'Peralta-Arriaga, Samantha L'
'Robertson, Craig C.'
'Bartlett, Stuart'
'Fitzpatrick, Ann'
'Dent, Andrew'
'Karras, Gabriel'
'Diaz-Moreno, Sofia'
'Chekulaev, Dimitri'
'Weinstein, Julia A.'
_publ_section_title
;
 Ultrafast electronic, infrared, and X-ray absorption spectroscopy study
 of Cu(I) phosphine diimine complexes.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              391
_journal_page_last               410
_journal_paper_doi               10.1039/d3fd00027c
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C60 H48 Cu N2 O5 P2, B F4'
_chemical_formula_sum            'C60 H48 B Cu F4 N2 O5 P2'
_chemical_formula_weight         1089.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.722(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2437(18)
_cell_length_b                   10.7278(10)
_cell_length_c                   29.075(3)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.646
_cell_measurement_theta_min      2.885
_cell_volume                     5225.0(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_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  0.1572
_diffrn_reflns_av_unetI/netI     0.2010
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            45782
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.654
_diffrn_reflns_theta_min         2.453
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.7307.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11928
_refine_ls_number_restraints     762
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.0931
_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)+(0.0879P)²+15.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5597
_reflns_number_total             11928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3fd00027c2.cif
_cod_data_source_block           ch1jw310k_0m
_cod_depositor_comments
'Adding full bibliography for 1569481--1569483.cif.'
_cod_original_cell_volume        5224.9(9)
_cod_database_code               1569482
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.799
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H7A)=Sof(O1B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=Sof(C14B)=Sof(H14B)=
 Sof(C17B)=Sof(H17B)=Sof(C19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C13B)=
 Sof(C18B)=Sof(H18B)=Sof(C6B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=
 Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C1B)=1-FVAR(1)
 Sof(H7B)=Sof(O1A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C13A)=Sof(C17A)=
 Sof(H17A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C1A)=Sof(C6A)=Sof(C5A)=
 Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C18A)=
 Sof(H18A)=Sof(C14A)=Sof(H14A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C56(H56A,H56B)
4.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C53(H53), C36(H36), C38(H38), C50(H50), C40(H40), C44(H44),
 C33(H33), C7A(H7A), C35(H35), C8A(H8A), C9A(H9A), C39(H39), C10A(H10A),
 C41(H41), C11A(H11A), C47(H47), C7B(H7B), C8B(H8B), C52(H52), C9B(H9B),
 C10B(H10B), C11B(H11B), C32(H32), C51(H51), C16B(H16B), C15B(H15B), C14B(H14B),
  C17B(H17B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C18B(H18B), C5B(H5B), C4B(H4B), C3B(H3B), C2B(H2B), C16A(H16A), C15A(H15A),
 C17A(H17A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C5A(H5A), C4A(H4A), C3A(H3A), C2A(H2A), C18A(H18A), C14A(H14A)
4.c Fitted hexagon refined as free rotating group:
 C19B(C20B,C21B,C22B,C23B,C24B), C6B(C5B,C4B,C3B,C2B,C1B), C19A(C20A,C21A,C22A,
 C23A,C24A), C1A(C6A,C5A,C4A,C3A,C2A)
4.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C)
;
_olex2_exptl_crystal_mounting_method 'mitigen microloop in fomblin oil'
_olex2_submission_original_sample_id 'Cu DPEPhos DCBQ BF4'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43144(5) 0.55004(7) 0.69016(3) 0.0285(2) Uani 1 1 d . . . . .
P1 P 0.31527(10) 0.57558(15) 0.63725(5) 0.0273(4) Uani 1 1 d . . . . .
P2 P 0.54294(10) 0.51292(15) 0.66041(5) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.6958(3) 0.9481(6) 0.8484(2) 0.0754(19) Uani 1 1 d . . . . .
O5 O 0.5115(5) 0.3090(6) 0.91838(19) 0.090(2) Uani 1 1 d . . . . .
O3 O 0.6223(3) 0.8629(5) 0.89362(16) 0.0492(13) Uani 1 1 d . . . . .
O4 O 0.5541(5) 0.1392(7) 0.8862(2) 0.093(2) Uani 1 1 d . . . . .
N1 N 0.4834(3) 0.6807(5) 0.74197(17) 0.0287(11) Uani 1 1 d . . . . .
N2 N 0.4534(3) 0.4406(5) 0.74999(17) 0.0317(12) Uani 1 1 d . . . . .
C59 C 0.5431(10) 0.2542(12) 0.9666(3) 0.141(6) Uani 1 1 d . . . . .
H59A H 0.513349 0.177048 0.969867 0.169 Uiso 1 1 calc R U . . .
H59B H 0.600076 0.232264 0.970735 0.169 Uiso 1 1 calc R U . . .
C48 C 0.4955(5) 0.3096(7) 0.8361(2) 0.0475(18) Uani 1 1 d . . . . .
C57 C 0.6394(6) 0.8903(10) 0.9759(3) 0.082(3) Uani 1 1 d . . . . .
H57A H 0.587341 0.931176 0.971706 0.124 Uiso 1 1 calc R U . . .
H57B H 0.675331 0.920373 1.005148 0.124 Uiso 1 1 calc R U . . .
H57C H 0.632721 0.799905 0.977913 0.124 Uiso 1 1 calc R U . . .
C34 C 0.7339(5) 0.4851(7) 0.8022(2) 0.0484(18) Uani 1 1 d . . . . .
H34 H 0.770838 0.479944 0.832102 0.058 Uiso 1 1 calc R U . . .
C53 C 0.3975(4) 0.2558(6) 0.7091(2) 0.0388(16) Uani 1 1 d . . . . .
H53 H 0.387598 0.301034 0.680225 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6373(4) 0.3881(6) 0.7379(2) 0.0361(15) Uani 1 1 d . . . . .
H36 H 0.608233 0.316171 0.724709 0.043 Uiso 1 1 calc R U . . .
C46 C 0.4912(4) 0.4984(6) 0.7900(2) 0.0326(14) Uani 1 1 d . . . . .
C38 C 0.4788(4) 0.8453(6) 0.6858(2) 0.0381(16) Uani 1 1 d . . . . .
H38 H 0.440181 0.799838 0.663274 0.046 Uiso 1 1 calc R U . . .
C50 C 0.4312(5) 0.1177(7) 0.7935(3) 0.0486(18) Uani 1 1 d . . . . .
H50 H 0.442540 0.069633 0.821708 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5629(5) 1.0243(7) 0.7078(3) 0.0522(19) Uani 1 1 d . . . . .
H40 H 0.583540 1.100115 0.698667 0.063 Uiso 1 1 calc R U . . .
C55 C 0.6409(4) 0.8838(7) 0.8535(3) 0.0438(17) Uani 1 1 d . . . . .
C42 C 0.5612(4) 0.8688(6) 0.7671(2) 0.0374(15) Uani 1 1 d . . . . .
C44 C 0.5616(4) 0.6989(7) 0.8216(2) 0.0359(15) Uani 1 1 d . . . . .
H44 H 0.578380 0.663005 0.852213 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7215(4) 0.5962(7) 0.7781(2) 0.0416(17) Uani 1 1 d . . . . .
H33 H 0.750231 0.668077 0.791622 0.050 Uiso 1 1 calc R U . . .
C7A C 0.5188(4) 0.7053(6) 0.5935(2) 0.0334(14) Uani 1 1 d . . . . .
H7A H 0.463850 0.692030 0.592120 0.040 Uiso 0.293(4) 1 calc R U P A 2
C35 C 0.6913(4) 0.3795(7) 0.7821(2) 0.0458(18) Uani 1 1 d . . . . .
H35 H 0.699026 0.302081 0.798468 0.055 Uiso 1 1 calc R U . . .
C8A C 0.5394(5) 0.7978(7) 0.5656(2) 0.0497(18) Uani 1 1 d . . . . .
H8A H 0.499541 0.845917 0.544971 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5075(4) 0.7979(6) 0.7322(2) 0.0319(14) Uani 1 1 d . . . . .
C9A C 0.6192(6) 0.8182(7) 0.5685(3) 0.058(2) Uani 1 1 d . . . . .
H9A H 0.634514 0.883010 0.550210 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5067(5) 0.9563(7) 0.6736(3) 0.0472(18) Uani 1 1 d . . . . .
H39 H 0.488562 0.987823 0.642327 0.057 Uiso 1 1 calc R U . . .
C10A C 0.6780(5) 0.7456(7) 0.5977(3) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.732929 0.759805 0.599115 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5877(5) 0.9853(7) 0.7521(3) 0.0496(18) Uani 1 1 d . . . . .
H41 H 0.623713 1.035550 0.774336 0.060 Uiso 1 1 calc R U . . .
C11A C 0.6547(4) 0.6526(6) 0.6246(2) 0.0396(16) Uani 1 1 d . . . . .
H11A H 0.694462 0.602268 0.644230 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5857(4) 0.8157(7) 0.8135(2) 0.0374(15) Uani 1 1 d . . . . .
C12A C 0.5745(4) 0.6306(6) 0.6237(2) 0.0305(14) Uani 1 1 d . . . . .
C45 C 0.5117(4) 0.6310(6) 0.7848(2) 0.0321(14) Uani 1 1 d . . . . .
C12B C 0.5501(4) 0.3702(6) 0.6275(2) 0.0328(14) Uani 1 1 d . . . . .
C47 C 0.5130(5) 0.4351(7) 0.8339(2) 0.0458(18) Uani 1 1 d . . . . .
H47 H 0.539561 0.478449 0.861709 0.055 Uiso 1 1 calc R U . . .
C7B C 0.4804(5) 0.3106(6) 0.6026(2) 0.0384(15) Uani 1 1 d . . . . .
H7B H 0.429712 0.342425 0.604299 0.046 Uiso 0.707(4) 1 calc R U P A 1
C49 C 0.4562(4) 0.2452(7) 0.7949(2) 0.0395(16) Uani 1 1 d . . . . .
C8B C 0.4850(6) 0.2046(7) 0.5753(2) 0.0530(19) Uani 1 1 d . . . . .
H8B H 0.437564 0.165577 0.557946 0.064 Uiso 1 1 calc R U . . .
C52 C 0.3742(5) 0.1337(7) 0.7091(3) 0.0475(19) Uani 1 1 d . . . . .
H52 H 0.346604 0.095048 0.680535 0.057 Uiso 1 1 calc R U . . .
C9B C 0.5578(6) 0.1575(7) 0.5738(3) 0.064(2) Uani 1 1 d . . . . .
H9B H 0.560893 0.084856 0.555655 0.077 Uiso 1 1 calc R U . . .
C54 C 0.4363(4) 0.3149(6) 0.7519(2) 0.0335(14) Uani 1 1 d . . . . .
C10B C 0.6271(6) 0.2144(8) 0.5985(3) 0.071(2) Uani 1 1 d . . . . .
H10B H 0.677561 0.181838 0.596761 0.085 Uiso 1 1 calc R U . . .
C56 C 0.6735(5) 0.9195(8) 0.9354(3) 0.062(2) Uani 1 1 d . . . . .
H56A H 0.675869 1.010930 0.931257 0.074 Uiso 1 1 calc R U . . .
H56B H 0.728337 0.885671 0.940762 0.074 Uiso 1 1 calc R U . . .
C11B C 0.6231(5) 0.3188(7) 0.6257(2) 0.0492(19) Uani 1 1 d . . . . .
H11B H 0.670955 0.355780 0.643465 0.059 Uiso 1 1 calc R U . . .
C58 C 0.5234(7) 0.2409(10) 0.8827(3) 0.074(3) Uani 1 1 d . . . . .
C31 C 0.6253(4) 0.4998(6) 0.71305(19) 0.0275(13) Uani 1 1 d . . . . .
C60 C 0.5351(11) 0.3383(14) 1.0010(4) 0.168(7) Uani 1 1 d . . . . .
H60A H 0.562096 0.416297 0.996712 0.252 Uiso 1 1 calc R U . . .
H60B H 0.559237 0.303677 1.032368 0.252 Uiso 1 1 calc R U . . .
H60C H 0.478358 0.354694 0.998543 0.252 Uiso 1 1 calc R U . . .
C32 C 0.6677(4) 0.6054(6) 0.7343(2) 0.0337(15) Uani 1 1 d . . . . .
H32 H 0.659435 0.683583 0.718553 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3917(5) 0.0649(7) 0.7523(3) 0.0488(18) Uani 1 1 d . . . . .
H51 H 0.375287 -0.019614 0.752140 0.059 Uiso 1 1 calc R U . . .
O1B O 0.3980(9) 0.3925(13) 0.5960(4) 0.032(3) Uani 0.293(4) 1 d . . P A 2
C16B C 0.1255(17) 0.273(3) 0.6226(9) 0.047(6) Uani 0.293(4) 1 d . . P A 2
H16B H 0.084578 0.212204 0.620413 0.057 Uiso 0.293(4) 1 calc R U P A 2
C15B C 0.146(3) 0.333(4) 0.6590(14) 0.039(8) Uani 0.293(4) 1 d . . P A 2
H15B H 0.120969 0.317265 0.684199 0.046 Uiso 0.293(4) 1 calc R U P A 2
C14B C 0.207(2) 0.429(4) 0.6652(13) 0.046(10) Uani 0.293(4) 1 d . . P A 2
H14B H 0.223560 0.470111 0.694789 0.055 Uiso 0.293(4) 1 calc R U P A 2
C17B C 0.158(2) 0.288(3) 0.5860(10) 0.074(10) Uani 0.293(4) 1 d . . P A 2
H17B H 0.142087 0.237102 0.558579 0.088 Uiso 0.293(4) 1 calc R U P A 2
C19B C 0.2568(10) 0.7163(14) 0.6412(6) 0.028(5) Uani 0.293(4) 1 d G . P A 2
C20B C 0.1932(10) 0.7581(15) 0.6057(5) 0.044(5) Uani 0.293(4) 1 d G . P A 2
H20B H 0.177378 0.712961 0.576893 0.053 Uiso 0.293(4) 1 calc R U P A 2
C21B C 0.1526(8) 0.8661(15) 0.6124(5) 0.054(7) Uani 0.293(4) 1 d G . P A 2
H21B H 0.109080 0.894617 0.588176 0.065 Uiso 0.293(4) 1 calc R U P A 2
C22B C 0.1757(9) 0.9322(13) 0.6546(6) 0.040(5) Uani 0.293(4) 1 d G . P A 2
H22B H 0.147978 1.005912 0.659137 0.048 Uiso 0.293(4) 1 calc R U P A 2
C23B C 0.2394(10) 0.8904(17) 0.6900(5) 0.053(8) Uani 0.293(4) 1 d G . P A 2
H23B H 0.255174 0.935553 0.718815 0.064 Uiso 0.293(4) 1 calc R U P A 2
C24B C 0.2800(9) 0.7825(18) 0.6833(5) 0.035(6) Uani 0.293(4) 1 d G . P A 2
H24B H 0.323472 0.753897 0.707533 0.042 Uiso 0.293(4) 1 calc R U P A 2
C13B C 0.241(2) 0.459(3) 0.6298(11) 0.038(6) Uani 0.293(4) 1 d . . P A 2
C18B C 0.2159(17) 0.380(3) 0.5890(9) 0.058(8) Uani 0.293(4) 1 d . . P A 2
H18B H 0.240068 0.390159 0.563066 0.069 Uiso 0.293(4) 1 calc R U P A 2
C6B C 0.3814(9) 0.4883(11) 0.5649(4) 0.027(4) Uani 0.293(4) 1 d G . P A 2
C5B C 0.4064(9) 0.4902(12) 0.5228(5) 0.028(5) Uani 0.293(4) 1 d G . P A 2
H5B H 0.435226 0.421586 0.514565 0.034 Uiso 0.293(4) 1 calc R U P A 2
C4B C 0.3892(9) 0.5925(14) 0.4927(4) 0.041(6) Uani 0.293(4) 1 d G . P A 2
H4B H 0.406238 0.593781 0.463993 0.050 Uiso 0.293(4) 1 calc R U P A 2
C3B C 0.3469(9) 0.6928(11) 0.5048(4) 0.033(5) Uani 0.293(4) 1 d G . P A 2
H3B H 0.335179 0.762743 0.484239 0.040 Uiso 0.293(4) 1 calc R U P A 2
C2B C 0.3220(8) 0.6909(11) 0.5468(4) 0.026(4) Uani 0.293(4) 1 d G . P A 2
H2B H 0.293107 0.759512 0.555055 0.032 Uiso 0.293(4) 1 calc R U P A 2
C1B C 0.3392(8) 0.5886(13) 0.5769(4) 0.022(4) Uani 0.293(4) 1 d G . P A 2
F1 F 0.2624(8) -0.0837(12) 0.4728(4) 0.228(5) Uani 1 1 d . . . . .
F4 F 0.2047(6) 0.0952(9) 0.4595(5) 0.203(4) Uani 1 1 d . . . . .
F2 F 0.1236(6) -0.0674(7) 0.4459(4) 0.177(4) Uani 1 1 d . . . . .
F3 F 0.2078(6) -0.0473(11) 0.4055(3) 0.201(4) Uani 1 1 d . . . . .
B1 B 0.1996(13) -0.0209(18) 0.4484(7) 0.118(4) Uani 1 1 d . . . . .
O1A O 0.4323(3) 0.6863(5) 0.59200(18) 0.0263(13) Uani 0.707(4) 1 d . . P A 1
C16A C 0.0917(8) 0.3340(11) 0.6361(4) 0.050(3) Uani 0.707(4) 1 d . . P A 1
H16A H 0.047261 0.280255 0.634056 0.060 Uiso 0.707(4) 1 calc R U P A 1
C15A C 0.1615(10) 0.3180(19) 0.6731(5) 0.047(3) Uani 0.707(4) 1 d . . P A 1
H15A H 0.162805 0.256061 0.696643 0.056 Uiso 0.707(4) 1 calc R U P A 1
C13A C 0.2249(8) 0.4838(12) 0.6397(4) 0.030(3) Uani 0.707(4) 1 d . . P A 1
C17A C 0.0886(6) 0.4258(10) 0.6036(4) 0.043(2) Uani 0.707(4) 1 d . . P A 1
H17A H 0.041226 0.436998 0.579451 0.052 Uiso 0.707(4) 1 calc R U P A 1
C19A C 0.2740(4) 0.7329(5) 0.6320(2) 0.027(2) Uani 0.707(4) 1 d G . P A 1
C20A C 0.2594(4) 0.8012(6) 0.59016(19) 0.039(2) Uani 0.707(4) 1 d G . P A 1
H20A H 0.274252 0.768408 0.563126 0.047 Uiso 0.707(4) 1 calc R U P A 1
C21A C 0.2231(4) 0.9174(5) 0.5879(2) 0.047(3) Uani 0.707(4) 1 d G . P A 1
H21A H 0.213071 0.964061 0.559346 0.056 Uiso 0.707(4) 1 calc R U P A 1
C22A C 0.2013(4) 0.9653(5) 0.6275(3) 0.048(3) Uani 0.707(4) 1 d G . P A 1
H22A H 0.176482 1.044752 0.625937 0.058 Uiso 0.707(4) 1 calc R U P A 1
C23A C 0.2159(5) 0.8970(7) 0.6693(2) 0.048(3) Uani 0.707(4) 1 d G . P A 1
H23A H 0.201073 0.929791 0.696310 0.058 Uiso 0.707(4) 1 calc R U P A 1
C24A C 0.2523(5) 0.7808(6) 0.6715(2) 0.040(3) Uani 0.707(4) 1 d G . P A 1
H24A H 0.262254 0.734137 0.700091 0.048 Uiso 0.707(4) 1 calc R U P A 1
C1A C 0.3321(3) 0.5298(5) 0.57906(15) 0.0249(19) Uani 0.707(4) 1 d G . P A 1
C6A C 0.3918(3) 0.5920(4) 0.56348(17) 0.0234(17) Uani 0.707(4) 1 d G . P A 1
C5A C 0.4116(3) 0.5550(5) 0.52187(18) 0.029(2) Uani 0.707(4) 1 d G . P A 1
H5A H 0.452369 0.597490 0.511216 0.034 Uiso 0.707(4) 1 calc R U P A 1
C4A C 0.3716(3) 0.4558(5) 0.49585(15) 0.032(2) Uani 0.707(4) 1 d G . P A 1
H4A H 0.385069 0.430533 0.467412 0.038 Uiso 0.707(4) 1 calc R U P A 1
C3A C 0.3119(3) 0.3936(4) 0.51144(17) 0.034(2) Uani 0.707(4) 1 d G . P A 1
H3A H 0.284543 0.325848 0.493653 0.040 Uiso 0.707(4) 1 calc R U P A 1
C2A C 0.2921(3) 0.4306(5) 0.55304(18) 0.0285(19) Uani 0.707(4) 1 d G . P A 1
H2A H 0.251316 0.388119 0.563697 0.034 Uiso 0.707(4) 1 calc R U P A 1
C18A C 0.1532(5) 0.5034(9) 0.6051(3) 0.037(2) Uani 0.707(4) 1 d . . P A 1
H18A H 0.149380 0.569578 0.582986 0.044 Uiso 0.707(4) 1 calc R U P A 1
C14A C 0.2279(9) 0.3930(13) 0.6748(5) 0.037(3) Uani 0.707(4) 1 d . . P A 1
H14A H 0.274700 0.382909 0.699507 0.044 Uiso 0.707(4) 1 calc R U P A 1
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 116.80(6) . . ?
N1 Cu1 P1 124.95(15) . . ?
N1 Cu1 P2 97.59(14) . . ?
N2 Cu1 P1 127.37(15) . . ?
N2 Cu1 P2 102.40(15) . . ?
N2 Cu1 N1 79.2(2) . . ?
C19B P1 Cu1 118.3(6) . . ?
C19B P1 C1B 103.8(7) . . ?
C13B P1 Cu1 120.3(12) . . ?
C13B P1 C19B 101.2(13) . . ?
C13B P1 C1B 104.5(11) . . ?
C1B P1 Cu1 106.8(4) . . ?
C13A P1 Cu1 122.1(4) . . ?
C19A P1 Cu1 116.1(2) . . ?
C19A P1 C13A 100.3(5) . . ?
C19A P1 C1A 108.1(3) . . ?
C1A P1 Cu1 106.71(19) . . ?
C1A P1 C13A 102.1(4) . . ?
C12A P2 Cu1 119.3(2) . . ?
C12A P2 C12B 102.0(3) . . ?
C12A P2 C31 105.3(3) . . ?
C12B P2 Cu1 120.3(2) . . ?
C12B P2 C31 103.8(3) . . ?
C31 P2 Cu1 104.4(2) . . ?
C58 O5 C59 115.4(9) . . ?
C55 O3 C56 116.5(6) . . ?
C37 N1 Cu1 124.2(4) . . ?
C45 N1 Cu1 113.7(4) . . ?
C45 N1 C37 119.7(5) . . ?
C46 N2 Cu1 115.1(4) . . ?
C46 N2 C54 118.6(5) . . ?
C54 N2 Cu1 126.2(4) . . ?
O5 C59 H59A 109.6 . . ?
O5 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 O5 110.3(12) . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C47 C48 C49 120.3(6) . . ?
C47 C48 C58 119.2(7) . . ?
C49 C48 C58 120.5(7) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.1(7) . . ?
C35 C34 H34 120.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(7) . . ?
C54 C53 H53 119.8 . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C31 C36 C35 121.3(7) . . ?
N2 C46 C45 115.6(5) . . ?
N2 C46 C47 122.1(6) . . ?
C47 C46 C45 122.3(6) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(7) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C51 C50 C49 120.7(7) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C39 122.0(7) . . ?
O2 C55 O3 125.1(7) . . ?
O2 C55 C43 123.6(7) . . ?
O3 C55 C43 111.3(7) . . ?
C37 C42 C41 116.7(6) . . ?
C37 C42 C43 117.1(6) . . ?
C43 C42 C41 126.1(6) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(6) . . ?
C45 C44 H44 119.9 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.2(7) . . ?
C32 C33 H33 119.4 . . ?
C8A C7A H7A 118.3 . . ?
C8A C7A C12A 123.4(7) . . ?
C8A C7A O1A 118.2(6) . . ?
C12A C7A H7A 118.3 . . ?
C12A C7A O1A 118.4(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.1 . . ?
C7A C8A H8A 121.0 . . ?
C9A C8A C7A 118.1(7) . . ?
C9A C8A H8A 121.0 . . ?
N1 C37 C38 118.0(6) . . ?
N1 C37 C42 121.3(6) . . ?
C38 C37 C42 120.6(6) . . ?
C8A C9A H9A 119.3 . . ?
C8A C9A C10A 121.4(7) . . ?
C10A C9A H9A 119.3 . . ?
C38 C39 C40 119.5(7) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C9A C10A H10A 120.7 . . ?
C11A C10A C9A 118.6(8) . . ?
C11A C10A H10A 120.7 . . ?
C40 C41 C42 121.2(7) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.0(7) . . ?
C12A C11A H11A 119.0 . . ?
C42 C43 C55 121.6(7) . . ?
C44 C43 C55 118.6(6) . . ?
C44 C43 C42 119.7(6) . . ?
C7A C12A P2 120.8(5) . . ?
C7A C12A C11A 116.5(6) . . ?
C11A C12A P2 122.6(5) . . ?
N1 C45 C46 115.8(5) . . ?
N1 C45 C44 121.7(6) . . ?
C44 C45 C46 122.4(6) . . ?
C7B C12B P2 119.8(5) . . ?
C11B C12B P2 121.8(5) . . ?
C11B C12B C7B 118.4(6) . . ?
C48 C47 C46 119.5(6) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C12B C7B H7B 119.8 . . ?
C12B C7B O1B 115.4(7) . . ?
C8B C7B C12B 120.4(7) . . ?
C8B C7B H7B 119.8 . . ?
C8B C7B O1B 122.1(8) . . ?
C48 C49 C50 125.0(6) . . ?
C48 C49 C54 117.1(6) . . ?
C54 C49 C50 117.9(7) . . ?
C7B C8B H8B 120.2 . . ?
C9B C8B C7B 119.7(8) . . ?
C9B C8B H8B 120.2 . . ?
C53 C52 H52 120.2 . . ?
C53 C52 C51 119.6(7) . . ?
C51 C52 H52 120.2 . . ?
C8B C9B H9B 119.7 . . ?
C8B C9B C10B 120.6(8) . . ?
C10B C9B H9B 119.7 . . ?
N2 C54 C53 117.5(6) . . ?
N2 C54 C49 122.4(6) . . ?
C53 C54 C49 120.0(6) . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0(9) . . ?
C11B C10B H10B 120.0 . . ?
O3 C56 C57 107.5(7) . . ?
O3 C56 H56A 110.2 . . ?
O3 C56 H56B 110.2 . . ?
C57 C56 H56A 110.2 . . ?
C57 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C12B C11B H11B 119.6 . . ?
C10B C11B C12B 120.8(8) . . ?
C10B C11B H11B 119.6 . . ?
O5 C58 C48 110.9(9) . . ?
O4 C58 O5 125.2(8) . . ?
O4 C58 C48 123.8(9) . . ?
C36 C31 P2 119.5(5) . . ?
C36 C31 C32 117.9(6) . . ?
C32 C31 P2 121.6(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C50 C51 C52 121.3(7) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C6B O1B C7B 121.6(12) . . ?
C15B C16B H16B 118.6 . . ?
C15B C16B C17B 123(3) . . ?
C17B C16B H16B 118.6 . . ?
C16B C15B H15B 118.8 . . ?
C16B C15B C14B 122(4) . . ?
C14B C15B H15B 118.8 . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B C15B 121(4) . . ?
C13B C14B H14B 119.5 . . ?
C16B C17B H17B 121.0 . . ?
C16B C17B C18B 118(3) . . ?
C18B C17B H17B 121.0 . . ?
C20B C19B P1 124.7(10) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B P1 115.3(10) . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C14B C13B P1 121(3) . . ?
C14B C13B C18B 113(3) . . ?
C18B C13B P1 126(2) . . ?
C17B C18B C13B 123(3) . . ?
C17B C18B H18B 118.7 . . ?
C13B C18B H18B 118.7 . . ?
O1B C6B C5B 122.6(11) . . ?
O1B C6B C1B 117.4(11) . . ?
C5B C6B C1B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C6B C1B P1 114.6(7) . . ?
C2B C1B P1 125.3(7) . . ?
C2B C1B C6B 120.0 . . ?
F1 B1 F2 119.0(16) . . ?
F4 B1 F1 111.0(19) . . ?
F4 B1 F2 111.6(16) . . ?
F4 B1 F3 115.5(15) . . ?
F3 B1 F1 98.1(15) . . ?
F3 B1 F2 100.7(16) . . ?
C6A O1A C7A 118.3(5) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C17A C16A C15A 120.1(13) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 119.9(15) . . ?
C14A C15A H15A 120.0 . . ?
C18A C13A P1 119.6(9) . . ?
C14A C13A P1 120.6(10) . . ?
C14A C13A C18A 119.8(12) . . ?
C16A C17A H17A 119.5 . . ?
C16A C17A C18A 121.1(11) . . ?
C18A C17A H17A 119.5 . . ?
C20A C19A P1 123.2(4) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A P1 116.7(4) . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C6A C1A P1 117.4(3) . . ?
C6A C1A C2A 120.0 . . ?
C2A C1A P1 122.4(3) . . ?
O1A C6A C1A 117.5(4) . . ?
O1A C6A C5A 122.4(4) . . ?
C1A C6A C5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C13A C18A H18A 120.1 . . ?
C17A C18A C13A 119.7(10) . . ?
C17A C18A H18A 120.1 . . ?
C15A C14A C13A 119.2(13) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
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
Cu1 P1 2.2344(18) . ?
Cu1 P2 2.3222(18) . ?
Cu1 N1 2.097(5) . ?
Cu1 N2 2.058(5) . ?
P1 C19B 1.834(12) . ?
P1 C13B 1.77(3) . ?
P1 C1B 1.901(9) . ?
P1 C13A 1.859(13) . ?
P1 C19A 1.824(5) . ?
P1 C1A 1.849(4) . ?
P2 C12A 1.818(6) . ?
P2 C12B 1.825(6) . ?
P2 C31 1.830(6) . ?
O2 C55 1.208(9) . ?
O5 C59 1.499(11) . ?
O5 C58 1.325(11) . ?
O3 C55 1.301(9) . ?
O3 C56 1.455(8) . ?
O4 C58 1.206(11) . ?
N1 C37 1.374(8) . ?
N1 C45 1.335(8) . ?
N2 C46 1.343(8) . ?
N2 C54 1.384(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.378(17) . ?
C48 C47 1.385(10) . ?
C48 C49 1.410(10) . ?
C48 C58 1.516(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.469(12) . ?
C34 H34 0.9500 . ?
C34 C33 1.373(10) . ?
C34 C35 1.400(11) . ?
C53 H53 0.9500 . ?
C53 C52 1.371(9) . ?
C53 C54 1.414(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.399(9) . ?
C36 C31 1.390(9) . ?
C46 C45 1.483(9) . ?
C46 C47 1.416(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.417(9) . ?
C38 C39 1.363(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.431(10) . ?
C50 C51 1.353(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.415(10) . ?
C40 C41 1.326(11) . ?
C55 C43 1.506(9) . ?
C42 C37 1.422(9) . ?
C42 C41 1.434(10) . ?
C42 C43 1.432(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.357(10) . ?
C44 C45 1.407(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.381(9) . ?
C7A C12A 1.389(9) . ?
C7A O1A 1.497(9) . ?
C35 H35 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.376(11) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.396(11) . ?
C39 H39 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.384(9) . ?
C41 H41 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.398(9) . ?
C12B C7B 1.401(9) . ?
C12B C11B 1.387(9) . ?
C47 H47 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.400(9) . ?
C7B O1B 1.642(16) . ?
C49 C54 1.427(9) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.364(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.424(10) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.382(13) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.382(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C11B H11B 0.9500 . ?
C31 C32 1.409(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C32 H32 0.9500 . ?
C51 H51 0.9500 . ?
O1B C6B 1.355(16) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.22(5) . ?
C16B C17B 1.32(3) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.45(5) . ?
C14B H14B 0.9500 . ?
C14B C13B 1.34(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.39(4) . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C13B C18B 1.44(4) . ?
C18B H18B 0.9500 . ?
C6B C5B 1.3900 . ?
C6B C1B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C1B 1.3900 . ?
F1 B1 1.33(2) . ?
F4 B1 1.285(19) . ?
F2 B1 1.39(2) . ?
F3 B1 1.318(18) . ?
O1A C6A 1.387(7) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.42(2) . ?
C16A C17A 1.356(15) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.390(19) . ?
C13A C18A 1.412(16) . ?
C13A C14A 1.404(18) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.383(13) . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C18A H18A 0.9500 . ?
C14A H14A 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
Cu1 P1 C19B C20B 165.7(9) . . . . ?
Cu1 P1 C19B C24B -14.5(10) . . . . ?
Cu1 P1 C13B C14B 63(4) . . . . ?
Cu1 P1 C13B C18B -110(3) . . . . ?
Cu1 P1 C13A C18A -179.6(6) . . . . ?
Cu1 P1 C13A C14A -1.3(12) . . . . ?
Cu1 P1 C19A C20A 119.7(4) . . . . ?
Cu1 P1 C19A C24A -64.3(4) . . . . ?
Cu1 P1 C1A C6A -57.1(3) . . . . ?
Cu1 P1 C1A C2A 117.6(3) . . . . ?
Cu1 P2 C12A C7A -33.6(6) . . . . ?
Cu1 P2 C12A C11A 145.2(5) . . . . ?
Cu1 P2 C12B C7B 27.5(6) . . . . ?
Cu1 P2 C12B C11B -153.3(5) . . . . ?
Cu1 P2 C31 C36 80.8(5) . . . . ?
Cu1 P2 C31 C32 -87.1(5) . . . . ?
Cu1 N1 C37 C38 16.1(8) . . . . ?
Cu1 N1 C37 C42 -162.4(5) . . . . ?
Cu1 N1 C45 C46 -8.9(7) . . . . ?
Cu1 N1 C45 C44 167.8(5) . . . . ?
Cu1 N2 C46 C45 -0.6(7) . . . . ?
Cu1 N2 C46 C47 -177.8(5) . . . . ?
Cu1 N2 C54 C53 -2.4(8) . . . . ?
Cu1 N2 C54 C49 177.8(5) . . . . ?
P1 C19B C20B C21B 179.7(13) . . . . ?
P1 C19B C24B C23B -179.7(12) . . . . ?
P1 C13B C18B C17B 178(3) . . . . ?
P1 C13A C18A C17A 172.7(7) . . . . ?
P1 C13A C14A C15A -174.0(11) . . . . ?
P1 C19A C20A C21A 175.8(5) . . . . ?
P1 C19A C24A C23A -176.1(5) . . . . ?
P1 C1A C6A O1A -2.1(5) . . . . ?
P1 C1A C6A C5A 174.9(4) . . . . ?
P1 C1A C2A C3A -174.6(4) . . . . ?
P2 C12B C7B C8B 176.8(5) . . . . ?
P2 C12B C7B O1B 12.8(9) . . . . ?
P2 C12B C11B C10B -176.5(6) . . . . ?
P2 C31 C32 C33 170.0(5) . . . . ?
O2 C55 C43 C42 -36.8(11) . . . . ?
O2 C55 C43 C44 140.5(8) . . . . ?
O3 C55 C43 C42 144.1(6) . . . . ?
O3 C55 C43 C44 -38.7(9) . . . . ?
N2 C46 C45 N1 6.4(8) . . . . ?
N2 C46 C45 C44 -170.2(6) . . . . ?
N2 C46 C47 C48 0.2(11) . . . . ?
C59 O5 C58 O4 2.9(16) . . . . ?
C59 O5 C58 C48 -175.3(9) . . . . ?
C48 C49 C54 N2 -0.8(10) . . . . ?
C48 C49 C54 C53 179.4(7) . . . . ?
C34 C33 C32 C31 -1.1(10) . . . . ?
C53 C52 C51 C50 -0.2(12) . . . . ?
C36 C31 C32 C33 2.0(9) . . . . ?
C46 N2 C54 C53 -179.1(6) . . . . ?
C46 N2 C54 C49 1.0(9) . . . . ?
C50 C49 C54 N2 176.0(6) . . . . ?
C50 C49 C54 C53 -3.8(10) . . . . ?
C55 O3 C56 C57 176.8(7) . . . . ?
C33 C34 C35 C36 0.3(11) . . . . ?
C7A C8A C9A C10A 1.8(12) . . . . ?
C7A O1A C6A C1A 146.0(5) . . . . ?
C7A O1A C6A C5A -31.0(7) . . . . ?
C35 C34 C33 C32 -0.1(11) . . . . ?
C35 C36 C31 P2 -170.1(5) . . . . ?
C35 C36 C31 C32 -1.7(9) . . . . ?
C8A C7A C12A P2 178.6(5) . . . . ?
C8A C7A C12A C11A -0.3(10) . . . . ?
C8A C7A O1A C6A 98.2(7) . . . . ?
C8A C9A C10A C11A -0.8(12) . . . . ?
C37 N1 C45 C46 -172.0(5) . . . . ?
C37 N1 C45 C44 4.6(9) . . . . ?
C37 C38 C39 C40 -1.3(10) . . . . ?
C37 C42 C41 C40 0.0(11) . . . . ?
C37 C42 C43 C55 -178.6(6) . . . . ?
C37 C42 C43 C44 4.2(9) . . . . ?
C9A C10A C11A C12A -0.8(11) . . . . ?
C39 C38 C37 N1 -174.3(6) . . . . ?
C39 C38 C37 C42 4.1(10) . . . . ?
C39 C40 C41 C42 2.8(12) . . . . ?
C10A C11A C12A P2 -177.6(6) . . . . ?
C10A C11A C12A C7A 1.3(10) . . . . ?
C41 C40 C39 C38 -2.2(12) . . . . ?
C41 C42 C37 N1 174.9(6) . . . . ?
C41 C42 C37 C38 -3.5(9) . . . . ?
C41 C42 C43 C55 3.5(11) . . . . ?
C41 C42 C43 C44 -173.8(7) . . . . ?
C43 C42 C37 N1 -3.3(9) . . . . ?
C43 C42 C37 C38 178.3(6) . . . . ?
C43 C42 C41 C40 178.0(7) . . . . ?
C43 C44 C45 N1 -3.6(10) . . . . ?
C43 C44 C45 C46 172.8(6) . . . . ?
C12A P2 C12B C7B -107.1(5) . . . . ?
C12A P2 C12B C11B 72.1(6) . . . . ?
C12A P2 C31 C36 -152.8(5) . . . . ?
C12A P2 C31 C32 39.4(6) . . . . ?
C12A C7A C8A C9A -1.2(11) . . . . ?
C12A C7A O1A C6A -82.9(7) . . . . ?
C45 N1 C37 C38 177.3(6) . . . . ?
C45 N1 C37 C42 -1.1(9) . . . . ?
C45 C46 C47 C48 -176.9(7) . . . . ?
C45 C44 C43 C55 -178.3(6) . . . . ?
C45 C44 C43 C42 -1.0(10) . . . . ?
C12B P2 C12A C7A 101.6(5) . . . . ?
C12B P2 C12A C11A -79.6(6) . . . . ?
C12B P2 C31 C36 -46.0(6) . . . . ?
C12B P2 C31 C32 146.2(5) . . . . ?
C12B C7B C8B C9B 1.4(10) . . . . ?
C12B C7B O1B C6B 74.5(13) . . . . ?
C47 C48 C49 C50 -176.4(7) . . . . ?
C47 C48 C49 C54 0.2(11) . . . . ?
C47 C48 C58 O5 42.9(12) . . . . ?
C47 C48 C58 O4 -135.3(10) . . . . ?
C47 C46 C45 N1 -176.3(6) . . . . ?
C47 C46 C45 C44 7.1(10) . . . . ?
C7B C12B C11B C10B 2.7(11) . . . . ?
C7B C8B C9B C10B -0.8(12) . . . . ?
C7B O1B C6B C5B 31.6(17) . . . . ?
C7B O1B C6B C1B -146.9(9) . . . . ?
C49 C48 C47 C46 0.1(11) . . . . ?
C49 C48 C58 O5 -140.7(8) . . . . ?
C49 C48 C58 O4 41.1(14) . . . . ?
C49 C50 C51 C52 0.5(12) . . . . ?
C8B C7B O1B C6B -89.2(14) . . . . ?
C8B C9B C10B C11B 1.2(13) . . . . ?
C52 C53 C54 N2 -175.7(6) . . . . ?
C52 C53 C54 C49 4.2(10) . . . . ?
C9B C10B C11B C12B -2.1(12) . . . . ?
C54 N2 C46 C45 176.5(5) . . . . ?
C54 N2 C46 C47 -0.8(9) . . . . ?
C54 C53 C52 C51 -2.2(11) . . . . ?
C56 O3 C55 O2 -1.6(12) . . . . ?
C56 O3 C55 C43 177.5(6) . . . . ?
C11B C12B C7B C8B -2.4(9) . . . . ?
C11B C12B C7B O1B -166.4(7) . . . . ?
C58 O5 C59 C60 173.6(12) . . . . ?
C58 C48 C47 C46 176.5(8) . . . . ?
C58 C48 C49 C50 7.3(12) . . . . ?
C58 C48 C49 C54 -176.2(7) . . . . ?
C31 P2 C12A C7A -150.3(5) . . . . ?
C31 P2 C12A C11A 28.6(6) . . . . ?
C31 P2 C12B C7B 143.6(5) . . . . ?
C31 P2 C12B C11B -37.2(6) . . . . ?
C31 C36 C35 C34 0.6(10) . . . . ?
C51 C50 C49 C48 178.0(8) . . . . ?
C51 C50 C49 C54 1.5(11) . . . . ?
O1B C7B C8B C9B 164.4(8) . . . . ?
O1B C6B C5B C4B -178.4(15) . . . . ?
O1B C6B C1B P1 2.2(13) . . . . ?
O1B C6B C1B C2B 178.5(14) . . . . ?
C16B C15B C14B C13B 4(6) . . . . ?
C16B C17B C18B C13B -1(5) . . . . ?
C15B C16B C17B C18B -2(6) . . . . ?
C15B C14B C13B P1 180(3) . . . . ?
C15B C14B C13B C18B -6(5) . . . . ?
C14B C13B C18B C17B 5(5) . . . . ?
C17B C16B C15B C14B 1(6) . . . . ?
C19B P1 C13B C14B -70(3) . . . . ?
C19B P1 C13B C18B 117(3) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C13B P1 C19B C20B -60.5(15) . . . . ?
C13B P1 C19B C24B 119.2(13) . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C5B C6B C1B P1 -176.3(10) . . . . ?
C5B C6B C1B C2B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C2B C1B P1 175.9(12) . . . . ?
C3B C2B C1B C6B 0.0 . . . . ?
C1B P1 C19B C20B 47.6(12) . . . . ?
C1B P1 C19B C24B -132.7(9) . . . . ?
C1B P1 C13B C14B -177(3) . . . . ?
C1B P1 C13B C18B 10(3) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
O1A C7A C8A C9A 177.5(6) . . . . ?
O1A C7A C12A P2 -0.2(8) . . . . ?
O1A C7A C12A C11A -179.0(5) . . . . ?
O1A C6A C5A C4A 176.9(6) . . . . ?
C16A C15A C14A C13A 0(2) . . . . ?
C16A C17A C18A C13A 2.7(15) . . . . ?
C15A C16A C17A C18A 1.5(18) . . . . ?
C13A P1 C19A C20A -106.6(5) . . . . ?
C13A P1 C19A C24A 69.4(5) . . . . ?
C13A P1 C1A C6A 173.7(5) . . . . ?
C13A P1 C1A C2A -11.6(6) . . . . ?
C17A C16A C15A C14A -3(2) . . . . ?
C19A P1 C13A C18A 50.5(8) . . . . ?
C19A P1 C13A C14A -131.3(10) . . . . ?
C19A P1 C1A C6A 68.4(4) . . . . ?
C19A P1 C1A C2A -116.8(4) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C1A P1 C13A C18A -60.8(9) . . . . ?
C1A P1 C13A C14A 117.5(10) . . . . ?
C1A P1 C19A C20A -0.1(5) . . . . ?
C1A P1 C19A C24A 175.9(4) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C2A C1A C6A O1A -177.0(5) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C18A C13A C14A C15A 4(2) . . . . ?
C14A C13A C18A C17A -5.6(16) . . . . ?
