#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:58:35 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566933.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_1566933
loop_
_publ_author_name
'Graziano, Brendan J.'
'Scott, Thais R.'
'Vollmer, Matthew V.'
'Dorantes, Michael J.'
'Young, Jr, Victor G'
'Bill, Eckhard'
'Gagliardi, Laura'
'Lu, Connie C.'
_publ_section_title
;
 One-electron bonds in copper-aluminum and copper-gallium complexes.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6525
_journal_page_last               6531
_journal_paper_doi               10.1039/d2sc01998a
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C32 H12 B F24, C39 H63 N4 P3 Cu'
_chemical_formula_sum            'C71 H75 B Cu F24 N4 P3'
_chemical_formula_weight         1607.61
_chemical_name_common            '[H3L(Cu)]BArF24'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9684(6)
_cell_length_b                   25.1887(9)
_cell_length_c                   19.9836(7)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      31.20
_cell_measurement_theta_min      2.29
_cell_volume                     7494.1(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            224657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.556
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, pentane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.9335
_exptl_transmission_factor_min   0.9335
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         25005
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+6.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19412
_reflns_number_total             25005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01998a2.cif
_cod_data_source_block           21066_a
_cod_depositor_comments
'Adding full bibliography for 1566932--1566937.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566933
_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.
;
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 0.26810(2) 0.64430(2) 0.60575(2) 0.01719(5) Uani 1 1 d . . . . .
F1 F 0.42806(10) 0.37277(6) 0.78619(7) 0.0536(4) Uani 1 1 d . . . . .
C1 C 0.24170(11) 0.48871(6) 0.44932(8) 0.0196(3) Uani 1 1 d . . . . .
P1 P 0.41424(3) 0.61455(2) 0.61370(2) 0.01885(8) Uani 1 1 d . . . . .
N1 N 0.20983(9) 0.53817(5) 0.42138(7) 0.0181(2) Uani 1 1 d . . . . .
B1 B 0.72975(12) 0.37727(7) 0.95197(9) 0.0198(3) Uani 1 1 d . . . . .
P2 P 0.22317(3) 0.71709(2) 0.54128(2) 0.01802(8) Uani 1 1 d . . . . .
F2 F 0.44074(10) 0.45688(6) 0.78781(7) 0.0511(4) Uani 1 1 d . . . . .
C2 C 0.20400(12) 0.44054(7) 0.42778(9) 0.0253(3) Uani 1 1 d . . . . .
H2 H 0.157989 0.439771 0.391299 0.030 Uiso 1 1 calc R U . . .
N2 N 0.34121(11) 0.53942(6) 0.52688(8) 0.0258(3) Uani 1 1 d . . . . .
H70 H 0.3267(17) 0.5654(10) 0.5037(12) 0.034(6) Uiso 1 1 d . . . . .
P3 P 0.16555(3) 0.59781(2) 0.66059(2) 0.01806(8) Uani 1 1 d . . . . .
F3 F 0.33209(8) 0.41981(7) 0.83143(7) 0.0537(4) Uani 1 1 d . . . . .
C3 C 0.23302(13) 0.39329(7) 0.45918(11) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.206267 0.360468 0.444790 0.037 Uiso 1 1 calc R U . . .
N3 N 0.24168(10) 0.64444(5) 0.44278(7) 0.0203(2) Uani 1 1 d . . . . .
H71 H 0.1953(16) 0.6292(9) 0.4579(12) 0.031(6) Uiso 1 1 d . . . . .
N4 N 0.12359(9) 0.55996(6) 0.53278(7) 0.0213(3) Uani 1 1 d . . . . .
H72 H 0.1763(16) 0.5460(9) 0.5361(11) 0.028(6) Uiso 1 1 d . . . . .
F4 F 0.41820(11) 0.38888(6) 1.09747(7) 0.0523(4) Uani 1 1 d . . . . .
C4 C 0.30111(13) 0.39465(7) 0.51145(10) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.320914 0.362495 0.532987 0.036 Uiso 1 1 calc R U . . .
F5 F 0.51999(10) 0.44623(6) 1.12423(6) 0.0475(3) Uani 1 1 d . . . . .
C5 C 0.34100(12) 0.44226(7) 0.53295(9) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.388843 0.442315 0.568115 0.032 Uiso 1 1 calc R U . . .
C6 C 0.31109(11) 0.49023(6) 0.50310(8) 0.0209(3) Uani 1 1 d . . . . .
F6 F 0.39720(11) 0.47076(7) 1.06956(8) 0.0578(4) Uani 1 1 d . . . . .
F7 F 0.97338(9) 0.36733(6) 0.78257(7) 0.0448(3) Uani 1 1 d D . . . .
F8 F 0.98535(10) 0.28327(6) 0.77196(9) 0.0582(4) Uani 1 1 d D . . . .
F9 F 0.90656(9) 0.32795(6) 0.69671(6) 0.0450(3) Uani 1 1 d D . . . .
C7 C 0.41604(11) 0.54644(7) 0.57810(8) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.473186 0.540664 0.558267 0.027 Uiso 1 1 calc R U . . .
H7AB H 0.412231 0.520013 0.614361 0.027 Uiso 1 1 calc R U . . .
C8 C 0.55659(13) 0.58478(9) 0.71235(10) 0.0361(4) Uani 1 1 d . . . . .
H8A H 0.572531 0.575527 0.759718 0.054 Uiso 1 1 calc R U . . .
H8B H 0.596265 0.613123 0.699470 0.054 Uiso 1 1 calc R U . . .
H8C H 0.563444 0.553470 0.684219 0.054 Uiso 1 1 calc R U . . .
C9 C 0.45906(11) 0.60384(7) 0.70244(8) 0.0241(3) Uani 1 1 d . . . . .
H9 H 0.422366 0.574521 0.719374 0.029 Uiso 1 1 calc R U . . .
C10 C 0.44276(14) 0.65244(8) 0.74562(9) 0.0320(4) Uani 1 1 d . . . . .
H10A H 0.456532 0.643467 0.793284 0.048 Uiso 1 1 calc R U . . .
H10B H 0.379741 0.663320 0.737196 0.048 Uiso 1 1 calc R U . . .
H10C H 0.481583 0.681639 0.733988 0.048 Uiso 1 1 calc R U . . .
F10 F 0.7092(4) 0.1719(3) 0.7921(4) 0.0764(8) Uani 0.318(3) 1 d D U P A 1
F11 F 0.6100(4) 0.2233(2) 0.7456(3) 0.0577(7) Uani 0.318(3) 1 d D . P A 1
F12 F 0.6130(14) 0.2034(6) 0.8436(8) 0.0589(11) Uani 0.318(3) 1 d D . P A 1
F10' F 0.6756(2) 0.18909(12) 0.74843(18) 0.0764(8) Uani 0.682(3) 1 d D . P A 2
F11' F 0.56981(17) 0.23873(10) 0.76822(14) 0.0577(7) Uani 0.682(3) 1 d D . P A 2
F12' F 0.6256(6) 0.1926(2) 0.8506(3) 0.0589(11) Uani 0.682(3) 1 d D . P A 2
C11 C 0.53444(13) 0.69985(8) 0.60002(11) 0.0332(4) Uani 1 1 d . . . . .
H11A H 0.577511 0.715814 0.572207 0.050 Uiso 1 1 calc R U . . .
H11B H 0.562557 0.695859 0.646257 0.050 Uiso 1 1 calc R U . . .
H11C H 0.481556 0.722815 0.599770 0.050 Uiso 1 1 calc R U . . .
C12 C 0.50586(11) 0.64528(7) 0.57165(9) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.559220 0.621270 0.578519 0.029 Uiso 1 1 calc R U . . .
F13 F 1.03539(10) 0.28324(8) 1.02910(7) 0.0595(4) Uani 1 1 d . . . . .
C13 C 0.47697(12) 0.64808(8) 0.49603(9) 0.0290(4) Uani 1 1 d . . . . .
H13A H 0.525735 0.663281 0.473021 0.044 Uiso 1 1 calc R U . . .
H13B H 0.423412 0.670474 0.487888 0.044 Uiso 1 1 calc R U . . .
H13C H 0.463252 0.612268 0.478746 0.044 Uiso 1 1 calc R U . . .
C14 C 0.26392(10) 0.56591(6) 0.37795(8) 0.0193(3) Uani 1 1 d . . . . .
F14 F 1.03024(9) 0.33095(6) 1.11715(8) 0.0555(4) Uani 1 1 d . . . . .
F15 F 1.02312(11) 0.24640(7) 1.12356(8) 0.0630(5) Uani 1 1 d . . . . .
C15 C 0.30611(12) 0.53966(7) 0.32866(8) 0.0248(3) Uani 1 1 d . . . . .
H15 H 0.297938 0.502497 0.322666 0.030 Uiso 1 1 calc R U . . .
C16 C 0.36023(13) 0.56739(8) 0.28804(9) 0.0299(4) Uani 1 1 d . . . . .
H16 H 0.389959 0.549246 0.255035 0.036 Uiso 1 1 calc R U . . .
F16 F 0.7134(2) 0.22178(16) 1.19179(15) 0.0791(9) Uani 0.664(3) 1 d D U P B 1
F17 F 0.6662(5) 0.18387(14) 1.0933(4) 0.0653(10) Uani 0.664(3) 1 d D . P B 1
F18 F 0.6012(2) 0.25225(11) 1.13032(16) 0.0591(8) Uani 0.664(3) 1 d D . P B 1
F16' F 0.7457(5) 0.1932(3) 1.1685(3) 0.0791(9) Uani 0.336(3) 1 d D . P B 2
F17' F 0.6524(11) 0.1969(4) 1.0897(9) 0.0653(10) Uani 0.336(3) 1 d D . P B 2
F18' F 0.6454(4) 0.2523(2) 1.1613(3) 0.0591(8) Uani 0.336(3) 1 d D . P B 2
C17 C 0.37022(12) 0.62182(8) 0.29635(9) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.406425 0.640992 0.268364 0.034 Uiso 1 1 calc R U . . .
C18 C 0.32799(11) 0.64869(7) 0.34503(8) 0.0227(3) Uani 1 1 d . . . . .
H18 H 0.334433 0.686084 0.349375 0.027 Uiso 1 1 calc R U . . .
C19 C 0.27611(10) 0.62096(6) 0.38763(7) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.24420(11) 0.70148(6) 0.45343(8) 0.0212(3) Uani 1 1 d . . . . .
H20A H 0.197958 0.718795 0.421718 0.025 Uiso 1 1 calc R U . . .
H20B H 0.303680 0.715467 0.444624 0.025 Uiso 1 1 calc R U . . .
F19 F 0.86516(13) 0.52451(9) 0.78959(9) 0.0502(5) Uani 0.789(3) 1 d D . P C 1
F20 F 0.73279(18) 0.54893(12) 0.80287(16) 0.0442(6) Uani 0.789(3) 1 d D . P C 1
F21 F 0.84608(19) 0.59577(8) 0.84246(10) 0.0597(6) Uani 0.789(3) 1 d D U P C 1
F19' F 0.8798(5) 0.5557(4) 0.8128(4) 0.0502(5) Uani 0.211(3) 1 d D . P C 2
F20' F 0.7898(5) 0.6043(3) 0.8566(3) 0.0442(6) Uani 0.211(3) 1 d D . P C 2
F21' F 0.7399(10) 0.5390(5) 0.7959(8) 0.0597(6) Uani 0.211(3) 1 d D . P C 2
C21 C 0.30790(16) 0.78775(9) 0.63620(11) 0.0375(4) Uani 1 1 d . . . . .
H21A H 0.353862 0.815250 0.645294 0.056 Uiso 1 1 calc R U . . .
H21B H 0.326649 0.755471 0.661203 0.056 Uiso 1 1 calc R U . . .
H21C H 0.250855 0.800351 0.650394 0.056 Uiso 1 1 calc R U . . .
C22 C 0.29590(12) 0.77551(7) 0.56070(9) 0.0255(3) Uani 1 1 d . . . . .
H22 H 0.356721 0.765029 0.548777 0.031 Uiso 1 1 calc R U . . .
F22 F 0.96807(10) 0.56512(6) 1.07426(7) 0.0515(4) Uani 1 1 d . . . . .
C23 C 0.26962(16) 0.82486(8) 0.51838(12) 0.0382(5) Uani 1 1 d . . . . .
H23A H 0.315009 0.852580 0.528300 0.057 Uiso 1 1 calc R U . . .
H23B H 0.211136 0.837879 0.529255 0.057 Uiso 1 1 calc R U . . .
H23C H 0.265898 0.815709 0.470508 0.057 Uiso 1 1 calc R U . . .
F23 F 0.84531(10) 0.55188(6) 1.11726(7) 0.0523(4) Uani 1 1 d . . . . .
C25 C 0.10683(11) 0.74303(7) 0.52757(9) 0.0260(3) Uani 1 1 d . . . . .
H25 H 0.105502 0.770837 0.491770 0.031 Uiso 1 1 calc R U . . .
C24 C 0.04322(13) 0.69868(8) 0.50132(12) 0.0353(4) Uani 1 1 d . . . . .
H24A H -0.018347 0.712369 0.494755 0.053 Uiso 1 1 calc R U . . .
H24B H 0.046443 0.669550 0.533984 0.053 Uiso 1 1 calc R U . . .
H24C H 0.060704 0.685634 0.458347 0.053 Uiso 1 1 calc R U . . .
F24 F 0.94550(10) 0.49139(5) 1.12236(7) 0.0489(4) Uani 1 1 d . . . . .
C26 C 0.07521(14) 0.76891(8) 0.59008(11) 0.0357(4) Uani 1 1 d . . . . .
H26A H 0.013402 0.781556 0.579820 0.054 Uiso 1 1 calc R U . . .
H26B H 0.114450 0.798945 0.603937 0.054 Uiso 1 1 calc R U . . .
H26C H 0.077503 0.742828 0.626613 0.054 Uiso 1 1 calc R U . . .
C27 C 0.11504(10) 0.54747(6) 0.41288(8) 0.0189(3) Uani 1 1 d . . . . .
C28 C 0.06744(11) 0.55136(7) 0.34964(8) 0.0236(3) Uani 1 1 d . . . . .
H28 H 0.097079 0.544835 0.310651 0.028 Uiso 1 1 calc R U . . .
C29 C -0.02353(12) 0.56477(7) 0.34280(9) 0.0271(3) Uani 1 1 d . . . . .
H29 H -0.055518 0.568252 0.299420 0.033 Uiso 1 1 calc R U . . .
C30 C -0.06647(11) 0.57292(7) 0.39988(10) 0.0260(3) Uani 1 1 d . . . . .
H30 H -0.128401 0.581992 0.395445 0.031 Uiso 1 1 calc R U . . .
C31 C -0.02063(11) 0.56806(6) 0.46360(9) 0.0229(3) Uani 1 1 d . . . . .
H31 H -0.052001 0.572291 0.502223 0.027 Uiso 1 1 calc R U . . .
C32 C 0.07146(10) 0.55697(6) 0.47136(8) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.08426(10) 0.56675(6) 0.59562(8) 0.0199(3) Uani 1 1 d . . . . .
H33A H 0.065575 0.531747 0.611877 0.024 Uiso 1 1 calc R U . . .
H33B H 0.030104 0.589393 0.587926 0.024 Uiso 1 1 calc R U . . .
C34 C 0.24674(12) 0.49973(7) 0.68555(9) 0.0267(3) Uani 1 1 d . . . . .
H34A H 0.247073 0.466627 0.711349 0.040 Uiso 1 1 calc R U . . .
H34B H 0.308569 0.512082 0.683998 0.040 Uiso 1 1 calc R U . . .
H34C H 0.218883 0.493448 0.639673 0.040 Uiso 1 1 calc R U . . .
C35 C 0.19332(12) 0.54180(7) 0.71924(8) 0.0237(3) Uani 1 1 d . . . . .
H35 H 0.135398 0.525170 0.728995 0.028 Uiso 1 1 calc R U . . .
C36 C 0.24299(14) 0.55920(8) 0.78665(9) 0.0317(4) Uani 1 1 d . . . . .
H36A H 0.262354 0.527753 0.813163 0.048 Uiso 1 1 calc R U . . .
H36B H 0.202704 0.580556 0.811445 0.048 Uiso 1 1 calc R U . . .
H36C H 0.295637 0.580403 0.778403 0.048 Uiso 1 1 calc R U . . .
C37 C 0.01990(14) 0.60940(8) 0.73984(10) 0.0330(4) Uani 1 1 d . . . . .
H37A H -0.024366 0.634023 0.755221 0.050 Uiso 1 1 calc R U . . .
H37B H 0.050934 0.590889 0.778660 0.050 Uiso 1 1 calc R U . . .
H37C H -0.010668 0.583425 0.708939 0.050 Uiso 1 1 calc R U . . .
C38 C 0.08853(12) 0.64051(7) 0.70335(8) 0.0241(3) Uani 1 1 d . . . . .
H38 H 0.052704 0.660787 0.666828 0.029 Uiso 1 1 calc R U . . .
C39 C 0.13896(15) 0.68206(8) 0.74804(10) 0.0356(4) Uani 1 1 d . . . . .
H39A H 0.096396 0.708504 0.761727 0.053 Uiso 1 1 calc R U . . .
H39B H 0.183615 0.699597 0.723045 0.053 Uiso 1 1 calc R U . . .
H39C H 0.169294 0.664799 0.788083 0.053 Uiso 1 1 calc R U . . .
C40 C 0.62301(10) 0.39152(6) 0.95093(8) 0.0197(3) Uani 1 1 d . . . . .
C41 C 0.56558(11) 0.39563(6) 0.89145(8) 0.0213(3) Uani 1 1 d . . . . .
H41 H 0.588103 0.387118 0.850032 0.026 Uiso 1 1 calc R U . . .
C42 C 0.47633(11) 0.41178(7) 0.89070(8) 0.0229(3) Uani 1 1 d . . . . .
C43 C 0.44051(11) 0.42464(7) 0.94991(9) 0.0254(3) Uani 1 1 d . . . . .
H43 H 0.379715 0.435547 0.949630 0.030 Uiso 1 1 calc R U . . .
C44 C 0.49670(12) 0.42101(7) 1.00977(9) 0.0248(3) Uani 1 1 d . . . . .
C45 C 0.58550(11) 0.40523(7) 1.01017(8) 0.0228(3) Uani 1 1 d . . . . .
H45 H 0.622163 0.403644 1.051866 0.027 Uiso 1 1 calc R U . . .
C46 C 0.41918(12) 0.41547(8) 0.82486(10) 0.0304(4) Uani 1 1 d . . . . .
C47 C 0.45801(14) 0.43204(8) 1.07476(10) 0.0331(4) Uani 1 1 d . . . . .
C48 C 0.75065(10) 0.34236(7) 0.88576(8) 0.0204(3) Uani 1 1 d . . . . .
C49 C 0.82634(11) 0.34975(6) 0.85070(8) 0.0213(3) Uani 1 1 d . . . . .
H49 H 0.864938 0.379049 0.861983 0.026 Uiso 1 1 calc R U . . .
C50 C 0.84630(11) 0.31526(7) 0.79986(8) 0.0229(3) Uani 1 1 d . . . . .
C51 C 0.79168(13) 0.27211(7) 0.78162(9) 0.0269(3) Uani 1 1 d . . . . .
H51 H 0.805102 0.248808 0.746639 0.032 Uiso 1 1 calc R U . . .
C52 C 0.71692(12) 0.26391(7) 0.81586(9) 0.0267(3) Uani 1 1 d . . . . .
C53 C 0.69720(11) 0.29835(7) 0.86678(9) 0.0239(3) Uani 1 1 d . . . . .
H53 H 0.645560 0.291680 0.889412 0.029 Uiso 1 1 calc R U . . .
C54 C 0.92734(13) 0.32368(8) 0.76320(9) 0.0284(3) Uani 1 1 d . . . . .
C55 C 0.65482(17) 0.21886(9) 0.79678(11) 0.0413(5) Uani 1 1 d . . . . .
C56 C 0.76683(11) 0.33723(6) 1.01342(8) 0.0214(3) Uani 1 1 d . . . . .
C57 C 0.85964(12) 0.33019(7) 1.02787(8) 0.0240(3) Uani 1 1 d . . . . .
H57 H 0.899138 0.352811 1.006810 0.029 Uiso 1 1 calc R U . . .
C58 C 0.89603(13) 0.29130(7) 1.07192(9) 0.0275(3) Uani 1 1 d . . . . .
C59 C 0.84107(15) 0.25754(7) 1.10389(9) 0.0322(4) Uani 1 1 d . . . . .
H59 H 0.865865 0.230369 1.133122 0.039 Uiso 1 1 calc R U . . .
C60 C 0.74898(15) 0.26443(7) 1.09212(9) 0.0306(4) Uani 1 1 d . . . . .
C61 C 0.71254(12) 0.30329(7) 1.04741(8) 0.0254(3) Uani 1 1 d . . . . .
H61 H 0.649107 0.306813 1.039819 0.030 Uiso 1 1 calc R U . . .
C62 C 0.99561(14) 0.28828(9) 1.08541(10) 0.0376(5) Uani 1 1 d . . . . .
C63 C 0.68812(19) 0.22952(9) 1.12747(11) 0.0443(5) Uani 1 1 d . . . . .
C64 C 0.78163(10) 0.43440(6) 0.95586(8) 0.0200(3) Uani 1 1 d . . . . .
C65 C 0.77897(11) 0.46659(7) 0.89825(8) 0.0220(3) Uani 1 1 d . . . . .
H65 H 0.749516 0.453721 0.857036 0.026 Uiso 1 1 calc R U . . .
C66 C 0.81802(11) 0.51659(7) 0.89969(9) 0.0236(3) Uani 1 1 d . . . . .
C67 C 0.86135(11) 0.53724(7) 0.95871(9) 0.0242(3) Uani 1 1 d . . . . .
H67 H 0.888658 0.571310 0.959486 0.029 Uiso 1 1 calc R U . . .
C68 C 0.86359(11) 0.50655(7) 1.01675(8) 0.0230(3) Uani 1 1 d . . . . .
C69 C 0.82431(11) 0.45629(7) 1.01506(8) 0.0223(3) Uani 1 1 d . . . . .
H69 H 0.826624 0.436265 1.055487 0.027 Uiso 1 1 calc R U . . .
C70 C 0.81381(14) 0.54798(8) 0.83579(10) 0.0342(4) Uani 1 1 d . . . . .
C71 C 0.90588(13) 0.52849(8) 1.08219(10) 0.0304(4) Uani 1 1 d . . . . .
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'
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
P3 Cu1 P2 120.151(16) . . ?
P3 Cu1 P1 118.568(17) . . ?
P2 Cu1 P1 121.241(17) . . ?
C2 C1 C6 120.14(15) . . ?
C2 C1 N1 122.23(15) . . ?
C6 C1 N1 117.56(14) . . ?
C9 P1 C12 106.50(8) . . ?
C9 P1 C7 102.37(8) . . ?
C12 P1 C7 99.88(8) . . ?
C9 P1 Cu1 111.19(6) . . ?
C12 P1 Cu1 125.17(6) . . ?
C7 P1 Cu1 108.99(5) . . ?
C1 N1 C14 118.50(13) . . ?
C1 N1 C27 118.45(12) . . ?
C14 N1 C27 117.72(13) . . ?
C64 B1 C40 105.45(13) . . ?
C64 B1 C56 112.56(13) . . ?
C40 B1 C56 113.50(13) . . ?
C64 B1 C48 112.34(13) . . ?
C40 B1 C48 111.95(13) . . ?
C56 B1 C48 101.28(13) . . ?
C22 P2 C25 105.93(8) . . ?
C22 P2 C20 102.31(8) . . ?
C25 P2 C20 100.57(8) . . ?
C22 P2 Cu1 112.66(6) . . ?
C25 P2 Cu1 125.40(6) . . ?
C20 P2 Cu1 107.00(5) . . ?
C1 C2 C3 120.62(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C6 N2 C7 123.53(14) . . ?
C6 N2 H70 117.6(17) . . ?
C7 N2 H70 116.3(18) . . ?
C38 P3 C35 105.09(8) . . ?
C38 P3 C33 99.98(8) . . ?
C35 P3 C33 102.08(8) . . ?
C38 P3 Cu1 113.78(6) . . ?
C35 P3 Cu1 124.92(6) . . ?
C33 P3 Cu1 107.64(5) . . ?
C4 C3 C2 119.34(17) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C19 N3 C20 121.93(13) . . ?
C19 N3 H71 117.2(16) . . ?
C20 N3 H71 113.2(16) . . ?
C32 N4 C33 122.06(13) . . ?
C32 N4 H72 118.3(15) . . ?
C33 N4 H72 115.6(15) . . ?
C3 C4 C5 121.01(17) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.35(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 123.16(15) . . ?
N2 C6 C1 118.15(14) . . ?
C5 C6 C1 118.50(15) . . ?
N2 C7 P1 110.04(11) . . ?
N2 C7 H7A 109.7 . . ?
P1 C7 H7A 109.7 . . ?
N2 C7 H7AB 109.7 . . ?
P1 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 C10 112.54(16) . . ?
C8 C9 P1 114.61(13) . . ?
C10 C9 P1 111.12(12) . . ?
C8 C9 H9 105.9 . . ?
C10 C9 H9 105.9 . . ?
P1 C9 H9 105.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C11 111.35(16) . . ?
C13 C12 P1 108.71(11) . . ?
C11 C12 P1 113.54(13) . . ?
C13 C12 H12 107.7 . . ?
C11 C12 H12 107.7 . . ?
P1 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.21(15) . . ?
C15 C14 N1 121.65(15) . . ?
C19 C14 N1 118.11(13) . . ?
C14 C15 C16 120.56(16) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.20(16) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.93(16) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.31(16) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N3 C19 C18 122.90(15) . . ?
N3 C19 C14 118.18(14) . . ?
C18 C19 C14 118.72(14) . . ?
N3 C20 P2 110.09(11) . . ?
N3 C20 H20A 109.6 . . ?
P2 C20 H20A 109.6 . . ?
N3 C20 H20B 109.6 . . ?
P2 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 112.18(16) . . ?
C23 C22 P2 114.73(13) . . ?
C21 C22 P2 111.94(13) . . ?
C23 C22 H22 105.7 . . ?
C21 C22 H22 105.7 . . ?
P2 C22 H22 105.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 C26 111.03(16) . . ?
C24 C25 P2 109.64(12) . . ?
C26 C25 P2 113.30(14) . . ?
C24 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
P2 C25 H25 107.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.15(15) . . ?
C28 C27 N1 121.92(14) . . ?
C32 C27 N1 117.75(13) . . ?
C27 C28 C29 120.65(16) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.18(16) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.09(16) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 120.47(16) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
N4 C32 C31 123.02(14) . . ?
N4 C32 C27 118.32(14) . . ?
C31 C32 C27 118.35(15) . . ?
N4 C33 P3 111.06(11) . . ?
N4 C33 H33A 109.4 . . ?
P3 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
P3 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 110.95(15) . . ?
C34 C35 P3 110.07(11) . . ?
C36 C35 P3 113.23(13) . . ?
C34 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
P3 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 112.79(16) . . ?
C39 C38 P3 112.06(13) . . ?
C37 C38 P3 113.72(12) . . ?
C39 C38 H38 105.8 . . ?
C37 C38 H38 105.8 . . ?
P3 C38 H38 105.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 115.75(15) . . ?
C41 C40 B1 122.78(14) . . ?
C45 C40 B1 121.22(14) . . ?
C42 C41 C40 122.35(15) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C43 C42 C41 120.88(16) . . ?
C43 C42 C46 119.96(15) . . ?
C41 C42 C46 119.16(15) . . ?
C42 C43 C44 117.71(15) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C45 C44 C43 121.16(16) . . ?
C45 C44 C47 120.21(16) . . ?
C43 C44 C47 118.57(16) . . ?
C44 C45 C40 122.14(16) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
F3 C46 F2 106.61(16) . . ?
F3 C46 F1 106.28(17) . . ?
F2 C46 F1 105.25(17) . . ?
F3 C46 C42 113.32(16) . . ?
F2 C46 C42 112.72(16) . . ?
F1 C46 C42 112.08(15) . . ?
F6 C47 F5 106.23(18) . . ?
F6 C47 F4 107.23(17) . . ?
F5 C47 F4 105.42(17) . . ?
F6 C47 C44 112.95(16) . . ?
F5 C47 C44 112.96(16) . . ?
F4 C47 C44 111.55(17) . . ?
C53 C48 C49 116.02(15) . . ?
C53 C48 B1 119.43(14) . . ?
C49 C48 B1 124.09(14) . . ?
C50 C49 C48 121.75(15) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 C49 121.06(16) . . ?
C51 C50 C54 117.94(16) . . ?
C49 C50 C54 121.00(16) . . ?
C50 C51 C52 118.12(16) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C51 C52 C53 120.74(16) . . ?
C51 C52 C55 120.05(17) . . ?
C53 C52 C55 119.18(17) . . ?
C52 C53 C48 122.31(16) . . ?
C52 C53 H53 118.8 . . ?
C48 C53 H53 118.8 . . ?
F7 C54 F9 106.40(15) . . ?
F7 C54 F8 106.28(17) . . ?
F9 C54 F8 105.80(16) . . ?
F7 C54 C50 113.31(15) . . ?
F9 C54 C50 112.39(16) . . ?
F8 C54 C50 112.12(15) . . ?
F11 C55 F12 113.7(10) . . ?
F10' C55 F12' 115.5(4) . . ?
F10' C55 F11' 100.3(2) . . ?
F12' C55 F11' 97.9(4) . . ?
F11 C55 F10 107.4(4) . . ?
F12 C55 F10 97.1(8) . . ?
F11 C55 C52 115.9(3) . . ?
F12 C55 C52 113.3(10) . . ?
F10' C55 C52 116.3(2) . . ?
F12' C55 C52 114.0(4) . . ?
F11' C55 C52 109.9(2) . . ?
F10 C55 C52 107.4(3) . . ?
C57 C56 C61 115.79(16) . . ?
C57 C56 B1 118.92(15) . . ?
C61 C56 B1 124.68(15) . . ?
C58 C57 C56 122.34(17) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C59 C58 C57 120.84(17) . . ?
C59 C58 C62 121.10(18) . . ?
C57 C58 C62 118.03(19) . . ?
C58 C59 C60 118.23(17) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C59 C60 C61 120.81(18) . . ?
C59 C60 C63 119.35(18) . . ?
C61 C60 C63 119.8(2) . . ?
C60 C61 C56 121.95(17) . . ?
C60 C61 H61 119.0 . . ?
C56 C61 H61 119.0 . . ?
F14 C62 F13 107.1(2) . . ?
F14 C62 F15 106.49(17) . . ?
F13 C62 F15 105.50(17) . . ?
F14 C62 C58 112.32(16) . . ?
F13 C62 C58 112.23(16) . . ?
F15 C62 C58 112.7(2) . . ?
F18' C63 F17' 118.6(9) . . ?
F16 C63 F17 113.2(4) . . ?
F16 C63 F18 101.0(3) . . ?
F17 C63 F18 100.7(3) . . ?
F18' C63 F16' 108.7(4) . . ?
F17' C63 F16' 97.1(7) . . ?
F18' C63 C60 113.1(3) . . ?
F17' C63 C60 111.0(9) . . ?
F16 C63 C60 114.9(2) . . ?
F17 C63 C60 112.8(4) . . ?
F18 C63 C60 112.6(2) . . ?
F16' C63 C60 106.4(3) . . ?
C69 C64 C65 115.93(15) . . ?
C69 C64 B1 124.13(14) . . ?
C65 C64 B1 119.76(14) . . ?
C66 C65 C64 122.04(15) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C67 C66 C65 121.12(16) . . ?
C67 C66 C70 120.12(16) . . ?
C65 C66 C70 118.75(16) . . ?
C66 C67 C68 118.00(15) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 H67 121.0 . . ?
C67 C68 C69 120.69(15) . . ?
C67 C68 C71 119.63(16) . . ?
C69 C68 C71 119.65(16) . . ?
C68 C69 C64 122.20(15) . . ?
C68 C69 H69 118.9 . . ?
C64 C69 H69 118.9 . . ?
F19' C70 F21' 119.4(8) . . ?
F21 C70 F20 110.3(2) . . ?
F21 C70 F19 103.7(2) . . ?
F20 C70 F19 102.7(2) . . ?
F19' C70 C66 117.9(4) . . ?
F21 C70 C66 114.80(18) . . ?
F21' C70 C66 112.6(7) . . ?
F20 C70 C66 113.0(2) . . ?
F19 C70 C66 111.32(17) . . ?
F19' C70 F20' 100.8(5) . . ?
F21' C70 F20' 96.8(7) . . ?
C66 C70 F20' 104.3(3) . . ?
F24 C71 F22 106.56(17) . . ?
F24 C71 F23 106.07(17) . . ?
F22 C71 F23 106.07(16) . . ?
F24 C71 C68 112.91(15) . . ?
F22 C71 C68 112.90(16) . . ?
F23 C71 C68 111.81(16) . . ?
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 P3 2.2971(4) . ?
Cu1 P2 2.3010(4) . ?
Cu1 P1 2.3022(4) . ?
F1 C46 1.339(3) . ?
C1 C2 1.387(2) . ?
C1 C6 1.416(2) . ?
C1 N1 1.427(2) . ?
P1 C9 1.8498(17) . ?
P1 C12 1.8506(17) . ?
P1 C7 1.8584(17) . ?
N1 C14 1.429(2) . ?
N1 C27 1.431(2) . ?
B1 C64 1.633(2) . ?
B1 C40 1.636(2) . ?
B1 C56 1.641(2) . ?
B1 C48 1.645(2) . ?
P2 C22 1.8477(17) . ?
P2 C25 1.8536(17) . ?
P2 C20 1.8574(16) . ?
F2 C46 1.338(2) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9500 . ?
N2 C6 1.386(2) . ?
N2 C7 1.448(2) . ?
N2 H70 0.82(3) . ?
P3 C38 1.8493(17) . ?
P3 C35 1.8538(17) . ?
P3 C33 1.8577(16) . ?
F3 C46 1.328(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
N3 C19 1.396(2) . ?
N3 C20 1.452(2) . ?
N3 H71 0.87(2) . ?
N4 C32 1.387(2) . ?
N4 C33 1.451(2) . ?
N4 H72 0.86(2) . ?
F4 C47 1.341(2) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
F5 C47 1.333(3) . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
F6 C47 1.331(2) . ?
F7 C54 1.333(2) . ?
F8 C54 1.338(2) . ?
F9 C54 1.337(2) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.530(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F10 C55 1.443(7) . ?
F11 C55 1.169(6) . ?
F12 C55 1.241(17) . ?
F10' C55 1.286(3) . ?
F11' C55 1.430(4) . ?
F12' C55 1.372(6) . ?
C11 C12 1.531(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.530(2) . ?
C12 H12 1.0000 . ?
F13 C62 1.333(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.391(2) . ?
C14 C19 1.409(2) . ?
F14 C62 1.326(3) . ?
F15 C62 1.341(3) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
F16 C63 1.316(3) . ?
F17 C63 1.360(6) . ?
F18 C63 1.429(4) . ?
F16' C63 1.451(7) . ?
F17' C63 1.202(14) . ?
F18' C63 1.134(6) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(2) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
F19 C70 1.393(3) . ?
F20 C70 1.319(3) . ?
F21 C70 1.299(3) . ?
F19' C70 1.148(7) . ?
F20' C70 1.531(8) . ?
F21' C70 1.315(15) . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.532(3) . ?
C22 H22 1.0000 . ?
F22 C71 1.332(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F23 C71 1.339(2) . ?
C25 C24 1.525(3) . ?
C25 C26 1.527(3) . ?
C25 H25 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F24 C71 1.331(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.389(2) . ?
C27 C32 1.416(2) . ?
C28 C29 1.396(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(2) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.534(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.535(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.524(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(2) . ?
C40 C45 1.405(2) . ?
C41 C42 1.395(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 C46 1.496(2) . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(2) . ?
C44 C47 1.502(2) . ?
C45 H45 0.9500 . ?
C48 C53 1.397(2) . ?
C48 C49 1.405(2) . ?
C49 C50 1.392(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(3) . ?
C50 C54 1.496(2) . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(2) . ?
C52 C55 1.491(3) . ?
C53 H53 0.9500 . ?
C56 C57 1.401(2) . ?
C56 C61 1.403(2) . ?
C57 C58 1.390(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(3) . ?
C58 C62 1.489(3) . ?
C59 C60 1.385(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(3) . ?
C60 C63 1.495(3) . ?
C61 H61 0.9500 . ?
C64 C69 1.399(2) . ?
C64 C65 1.405(2) . ?
C65 C66 1.388(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(2) . ?
C66 C70 1.498(2) . ?
C67 C68 1.391(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.395(2) . ?
C68 C71 1.498(2) . ?
C69 H69 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
C2 C1 N1 C14 -107.41(18) . . . . ?
C6 C1 N1 C14 75.87(18) . . . . ?
C2 C1 N1 C27 46.3(2) . . . . ?
C6 C1 N1 C27 -130.47(15) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
N1 C1 C2 C3 -175.85(15) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C7 N2 C6 C5 9.8(3) . . . . ?
C7 N2 C6 C1 -175.27(15) . . . . ?
C4 C5 C6 N2 172.83(17) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C2 C1 C6 N2 -174.35(15) . . . . ?
N1 C1 C6 N2 2.4(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
N1 C1 C6 C5 177.61(14) . . . . ?
C6 N2 C7 P1 -163.36(14) . . . . ?
C9 P1 C7 N2 146.35(12) . . . . ?
C12 P1 C7 N2 -104.19(13) . . . . ?
Cu1 P1 C7 N2 28.52(13) . . . . ?
C12 P1 C9 C8 -39.76(17) . . . . ?
C7 P1 C9 C8 64.61(16) . . . . ?
Cu1 P1 C9 C8 -179.14(13) . . . . ?
C12 P1 C9 C10 89.21(14) . . . . ?
C7 P1 C9 C10 -166.42(13) . . . . ?
Cu1 P1 C9 C10 -50.16(14) . . . . ?
C9 P1 C12 C13 172.34(12) . . . . ?
C7 P1 C12 C13 66.18(13) . . . . ?
Cu1 P1 C12 C13 -55.61(14) . . . . ?
C9 P1 C12 C11 -63.13(14) . . . . ?
C7 P1 C12 C11 -169.29(13) . . . . ?
Cu1 P1 C12 C11 68.92(14) . . . . ?
C1 N1 C14 C15 43.1(2) . . . . ?
C27 N1 C14 C15 -110.76(17) . . . . ?
C1 N1 C14 C19 -134.90(15) . . . . ?
C27 N1 C14 C19 71.25(18) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
N1 C14 C15 C16 -178.44(16) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C20 N3 C19 C18 10.7(2) . . . . ?
C20 N3 C19 C14 -174.55(15) . . . . ?
C17 C18 C19 N3 171.55(16) . . . . ?
C17 C18 C19 C14 -3.2(2) . . . . ?
C15 C14 C19 N3 -172.27(15) . . . . ?
N1 C14 C19 N3 5.8(2) . . . . ?
C15 C14 C19 C18 2.7(2) . . . . ?
N1 C14 C19 C18 -179.28(14) . . . . ?
C19 N3 C20 P2 -164.22(12) . . . . ?
C22 P2 C20 N3 144.95(12) . . . . ?
C25 P2 C20 N3 -105.99(12) . . . . ?
Cu1 P2 C20 N3 26.33(12) . . . . ?
C25 P2 C22 C23 -40.30(16) . . . . ?
C20 P2 C22 C23 64.63(15) . . . . ?
Cu1 P2 C22 C23 179.17(12) . . . . ?
C25 P2 C22 C21 89.01(15) . . . . ?
C20 P2 C22 C21 -166.06(14) . . . . ?
Cu1 P2 C22 C21 -51.52(15) . . . . ?
C22 P2 C25 C24 171.89(14) . . . . ?
C20 P2 C25 C24 65.70(15) . . . . ?
Cu1 P2 C25 C24 -54.14(16) . . . . ?
C22 P2 C25 C26 -63.46(15) . . . . ?
C20 P2 C25 C26 -169.65(13) . . . . ?
Cu1 P2 C25 C26 70.51(15) . . . . ?
C1 N1 C27 C28 -112.47(17) . . . . ?
C14 N1 C27 C28 41.4(2) . . . . ?
C1 N1 C27 C32 72.56(18) . . . . ?
C14 N1 C27 C32 -133.58(15) . . . . ?
C32 C27 C28 C29 0.2(2) . . . . ?
N1 C27 C28 C29 -174.69(15) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C32 2.8(3) . . . . ?
C33 N4 C32 C31 9.8(2) . . . . ?
C33 N4 C32 C27 -176.66(14) . . . . ?
C30 C31 C32 N4 169.45(16) . . . . ?
C30 C31 C32 C27 -4.1(2) . . . . ?
C28 C27 C32 N4 -171.20(15) . . . . ?
N1 C27 C32 N4 3.9(2) . . . . ?
C28 C27 C32 C31 2.6(2) . . . . ?
N1 C27 C32 C31 177.68(14) . . . . ?
C32 N4 C33 P3 -155.31(13) . . . . ?
C38 P3 C33 N4 143.03(12) . . . . ?
C35 P3 C33 N4 -109.04(12) . . . . ?
Cu1 P3 C33 N4 23.98(12) . . . . ?
C38 P3 C35 C34 172.41(12) . . . . ?
C33 P3 C35 C34 68.45(13) . . . . ?
Cu1 P3 C35 C34 -53.37(14) . . . . ?
C38 P3 C35 C36 -62.76(14) . . . . ?
C33 P3 C35 C36 -166.73(13) . . . . ?
Cu1 P3 C35 C36 71.46(14) . . . . ?
C35 P3 C38 C39 89.31(14) . . . . ?
C33 P3 C38 C39 -165.17(13) . . . . ?
Cu1 P3 C38 C39 -50.74(14) . . . . ?
C35 P3 C38 C37 -40.08(15) . . . . ?
C33 P3 C38 C37 65.44(14) . . . . ?
Cu1 P3 C38 C37 179.87(12) . . . . ?
C64 B1 C40 C41 95.57(17) . . . . ?
C56 B1 C40 C41 -140.78(15) . . . . ?
C48 B1 C40 C41 -26.9(2) . . . . ?
C64 B1 C40 C45 -78.43(18) . . . . ?
C56 B1 C40 C45 45.2(2) . . . . ?
C48 B1 C40 C45 159.12(15) . . . . ?
C45 C40 C41 C42 -0.6(2) . . . . ?
B1 C40 C41 C42 -174.94(15) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C40 C41 C42 C46 179.69(16) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C46 C42 C43 C44 -179.44(16) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
C42 C43 C44 C47 -176.91(17) . . . . ?
C43 C44 C45 C40 -0.8(3) . . . . ?
C47 C44 C45 C40 176.21(16) . . . . ?
C41 C40 C45 C44 1.0(2) . . . . ?
B1 C40 C45 C44 175.43(15) . . . . ?
C43 C42 C46 F3 -14.2(3) . . . . ?
C41 C42 C46 F3 166.16(17) . . . . ?
C43 C42 C46 F2 107.0(2) . . . . ?
C41 C42 C46 F2 -72.6(2) . . . . ?
C43 C42 C46 F1 -134.47(18) . . . . ?
C41 C42 C46 F1 45.9(2) . . . . ?
C45 C44 C47 F6 146.28(19) . . . . ?
C43 C44 C47 F6 -36.6(3) . . . . ?
C45 C44 C47 F5 25.7(3) . . . . ?
C43 C44 C47 F5 -157.21(17) . . . . ?
C45 C44 C47 F4 -92.9(2) . . . . ?
C43 C44 C47 F4 84.3(2) . . . . ?
C64 B1 C48 C53 -166.05(14) . . . . ?
C40 B1 C48 C53 -47.6(2) . . . . ?
C56 B1 C48 C53 73.63(17) . . . . ?
C64 B1 C48 C49 22.0(2) . . . . ?
C40 B1 C48 C49 140.45(15) . . . . ?
C56 B1 C48 C49 -98.30(17) . . . . ?
C53 C48 C49 C50 0.3(2) . . . . ?
B1 C48 C49 C50 172.49(15) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C48 C49 C50 C54 -179.83(15) . . . . ?
C49 C50 C51 C52 -0.6(3) . . . . ?
C54 C50 C51 C52 179.46(16) . . . . ?
C50 C51 C52 C53 0.4(3) . . . . ?
C50 C51 C52 C55 178.35(18) . . . . ?
C51 C52 C53 C48 0.1(3) . . . . ?
C55 C52 C53 C48 -177.84(18) . . . . ?
C49 C48 C53 C52 -0.5(2) . . . . ?
B1 C48 C53 C52 -173.04(16) . . . . ?
C51 C50 C54 F7 177.48(16) . . . . ?
C49 C50 C54 F7 -2.5(2) . . . . ?
C51 C50 C54 F9 56.8(2) . . . . ?
C49 C50 C54 F9 -123.14(18) . . . . ?
C51 C50 C54 F8 -62.2(2) . . . . ?
C49 C50 C54 F8 117.83(19) . . . . ?
C51 C52 C55 F11 -71.6(5) . . . . ?
C53 C52 C55 F11 106.3(5) . . . . ?
C51 C52 C55 F12 154.4(8) . . . . ?
C53 C52 C55 F12 -27.7(8) . . . . ?
C51 C52 C55 F10' 0.6(4) . . . . ?
C53 C52 C55 F10' 178.6(3) . . . . ?
C51 C52 C55 F12' 138.7(4) . . . . ?
C53 C52 C55 F12' -43.3(4) . . . . ?
C51 C52 C55 F11' -112.4(2) . . . . ?
C53 C52 C55 F11' 65.5(3) . . . . ?
C51 C52 C55 F10 48.4(4) . . . . ?
C53 C52 C55 F10 -133.7(4) . . . . ?
C64 B1 C56 C57 -48.0(2) . . . . ?
C40 B1 C56 C57 -167.72(14) . . . . ?
C48 B1 C56 C57 72.12(17) . . . . ?
C64 B1 C56 C61 141.25(16) . . . . ?
C40 B1 C56 C61 21.6(2) . . . . ?
C48 B1 C56 C61 -98.58(17) . . . . ?
C61 C56 C57 C58 1.4(2) . . . . ?
B1 C56 C57 C58 -170.12(15) . . . . ?
C56 C57 C58 C59 -0.2(3) . . . . ?
C56 C57 C58 C62 -178.14(16) . . . . ?
C57 C58 C59 C60 -1.6(3) . . . . ?
C62 C58 C59 C60 176.30(16) . . . . ?
C58 C59 C60 C61 2.1(3) . . . . ?
C58 C59 C60 C63 -178.30(18) . . . . ?
C59 C60 C61 C56 -0.9(3) . . . . ?
C63 C60 C61 C56 179.55(17) . . . . ?
C57 C56 C61 C60 -0.9(2) . . . . ?
B1 C56 C61 C60 170.08(16) . . . . ?
C59 C58 C62 F14 -112.5(2) . . . . ?
C57 C58 C62 F14 65.5(2) . . . . ?
C59 C58 C62 F13 126.8(2) . . . . ?
C57 C58 C62 F13 -55.3(2) . . . . ?
C59 C58 C62 F15 7.8(2) . . . . ?
C57 C58 C62 F15 -174.21(16) . . . . ?
C59 C60 C63 F18' 118.5(5) . . . . ?
C61 C60 C63 F18' -61.9(5) . . . . ?
C59 C60 C63 F17' -105.4(7) . . . . ?
C61 C60 C63 F17' 74.2(7) . . . . ?
C59 C60 C63 F16 43.8(4) . . . . ?
C61 C60 C63 F16 -136.7(3) . . . . ?
C59 C60 C63 F17 -88.1(4) . . . . ?
C61 C60 C63 F17 91.5(4) . . . . ?
C59 C60 C63 F18 158.7(2) . . . . ?
C61 C60 C63 F18 -21.7(3) . . . . ?
C59 C60 C63 F16' -0.8(4) . . . . ?
C61 C60 C63 F16' 178.8(4) . . . . ?
C40 B1 C64 C69 99.74(17) . . . . ?
C56 B1 C64 C69 -24.5(2) . . . . ?
C48 B1 C64 C69 -138.06(15) . . . . ?
C40 B1 C64 C65 -75.18(17) . . . . ?
C56 B1 C64 C65 160.58(14) . . . . ?
C48 B1 C64 C65 47.02(19) . . . . ?
C69 C64 C65 C66 1.4(2) . . . . ?
B1 C64 C65 C66 176.68(15) . . . . ?
C64 C65 C66 C67 -0.4(3) . . . . ?
C64 C65 C66 C70 178.82(17) . . . . ?
C65 C66 C67 C68 -0.7(3) . . . . ?
C70 C66 C67 C68 -179.91(17) . . . . ?
C66 C67 C68 C69 0.8(2) . . . . ?
C66 C67 C68 C71 -177.10(16) . . . . ?
C67 C68 C69 C64 0.3(3) . . . . ?
C71 C68 C69 C64 178.15(16) . . . . ?
C65 C64 C69 C68 -1.3(2) . . . . ?
B1 C64 C69 C68 -176.40(15) . . . . ?
C67 C66 C70 F19' 66.5(6) . . . . ?
C65 C66 C70 F19' -112.6(6) . . . . ?
C67 C66 C70 F21 -5.6(3) . . . . ?
C65 C66 C70 F21 175.2(2) . . . . ?
C67 C66 C70 F21' -148.0(8) . . . . ?
C65 C66 C70 F21' 32.8(8) . . . . ?
C67 C66 C70 F20 -133.3(2) . . . . ?
C65 C66 C70 F20 47.5(3) . . . . ?
C67 C66 C70 F19 111.8(2) . . . . ?
C65 C66 C70 F19 -67.4(2) . . . . ?
C67 C66 C70 F20' -44.2(3) . . . . ?
C65 C66 C70 F20' 136.6(3) . . . . ?
C67 C68 C71 F24 -146.99(17) . . . . ?
C69 C68 C71 F24 35.1(2) . . . . ?
C67 C68 C71 F22 -26.0(2) . . . . ?
C69 C68 C71 F22 156.05(17) . . . . ?
C67 C68 C71 F23 93.5(2) . . . . ?
C69 C68 C71 F23 -84.4(2) . . . . ?
