#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:37:59 +0300 (Fri, 05 May 2023) $
#$Revision: 283127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131508.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_7131508
loop_
_publ_author_name
'Ohms, Leon'
'Eickhoff, Liesa'
'Kramer, Pascal'
'Villinger, Alexander'
'Bresien, Jonas'
'Schulz, Axel'
_publ_section_title
;
 Coinage metal complexes of multidentate Pacman phosphane ligands.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5245
_journal_page_last               5248
_journal_paper_doi               10.1039/d3cc01174g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C58 H58 Cu N8 P2 +, C F3 O3 S -, C4 H8 O'
_chemical_formula_sum            'C63 H66 Cu F3 N8 O4 P2 S'
_chemical_formula_weight         1213.77
_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_method           SHELXL-2014/7
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.216(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9025(9)
_cell_length_b                   19.0843(10)
_cell_length_c                   15.6467(8)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.35
_cell_volume                     5808.4(5)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            131884
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.047
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         16923
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+4.6843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12204
_reflns_number_total             16923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01174g10.cif
_cod_data_source_block           av_lo020
_cod_depositor_comments
'Adding full bibliography for 7131503--7131510.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131508
_shelx_shelxl_version_number     2014/7
_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_min   0.906
_shelx_estimated_absorpt_t_max   0.964
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.77004(2) 0.50900(2) 0.31687(2) 0.01233(6) Uani 1 1 d . . . . .
P1 P 0.72244(2) 0.61257(2) 0.34466(3) 0.01147(10) Uani 1 1 d . . . . .
P2 P 0.86573(2) 0.45561(3) 0.29048(3) 0.01155(10) Uani 1 1 d . . . . .
N1 N 0.72106(8) 0.69789(8) 0.30483(11) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.64643(8) 0.60145(8) 0.21097(11) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.71825(8) 0.48142(8) 0.18853(11) 0.0131(3) Uani 1 1 d . . . . .
N4 N 0.87294(8) 0.49180(8) 0.18726(10) 0.0117(3) Uani 1 1 d . . . . .
N5 N 0.95383(8) 0.46216(9) 0.33353(11) 0.0138(3) Uani 1 1 d . . . . .
N6 N 0.87567(8) 0.39872(9) 0.42179(11) 0.0145(3) Uani 1 1 d . . . . .
N7 N 0.76298(8) 0.47476(8) 0.44235(11) 0.0130(3) Uani 1 1 d . . . . .
N8 N 0.77304(8) 0.63515(8) 0.44983(10) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.67995(10) 0.71616(10) 0.22372(13) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.63965(10) 0.66233(10) 0.17540(13) 0.0150(4) Uani 1 1 d . . . . .
H2 H 0.6097 0.6708 0.1205 0.018 Uiso 1 1 calc R U . . .
C3 C 0.60848(10) 0.54212(10) 0.17432(12) 0.0129(4) Uani 1 1 d . . . . .
C4 C 0.53721(10) 0.54286(10) 0.14771(13) 0.0154(4) Uani 1 1 d . . . . .
H4 H 0.5130 0.5848 0.1541 0.019 Uiso 1 1 calc R U . . .
C5 C 0.50040(10) 0.48396(11) 0.11203(13) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.53669(10) 0.42184(10) 0.10423(13) 0.0165(4) Uani 1 1 d . . . . .
C7 C 0.60823(10) 0.42126(10) 0.13099(13) 0.0152(4) Uani 1 1 d . . . . .
H7 H 0.6327 0.3794 0.1250 0.018 Uiso 1 1 calc R U . . .
C8 C 0.64449(10) 0.48057(10) 0.16625(12) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.74608(10) 0.47931(9) 0.12064(13) 0.0131(4) Uani 1 1 d . . . . .
H9 H 0.7152 0.4720 0.0662 0.016 Uiso 1 1 calc R U . . .
C10 C 0.81675(10) 0.48641(10) 0.11659(12) 0.0129(4) Uani 1 1 d . . . . .
C11 C 0.83976(10) 0.49870(10) 0.04026(13) 0.0161(4) Uani 1 1 d . . . . .
H11 H 0.8127 0.4975 -0.0175 0.019 Uiso 1 1 calc R U . . .
C12 C 0.91018(10) 0.51313(10) 0.06411(13) 0.0167(4) Uani 1 1 d . . . . .
H12 H 0.9394 0.5243 0.0253 0.020 Uiso 1 1 calc R U . . .
C13 C 0.92975(10) 0.50836(10) 0.15418(13) 0.0134(4) Uani 1 1 d . . . . .
C14 C 0.99664(10) 0.52860(10) 0.21282(13) 0.0151(4) Uani 1 1 d . . . . .
C15 C 1.00598(10) 0.49425(10) 0.30110(13) 0.0153(4) Uani 1 1 d . . . . .
C16 C 1.06651(11) 0.48710(12) 0.36241(15) 0.0224(4) Uani 1 1 d . . . . .
H16 H 1.1100 0.5050 0.3573 0.027 Uiso 1 1 calc R U . . .
C17 C 1.05308(11) 0.44896(13) 0.43371(15) 0.0245(5) Uani 1 1 d . . . . .
H17 H 1.0856 0.4360 0.4849 0.029 Uiso 1 1 calc R U . . .
C18 C 0.98382(10) 0.43389(11) 0.41523(13) 0.0171(4) Uani 1 1 d . . . . .
C19 C 0.93906(10) 0.39880(11) 0.46082(13) 0.0187(4) Uani 1 1 d . . . . .
H19 H 0.9550 0.3771 0.5160 0.022 Uiso 1 1 calc R U . . .
C20 C 0.82291(10) 0.36297(10) 0.45155(12) 0.0151(4) Uani 1 1 d . . . . .
C21 C 0.82492(11) 0.29089(11) 0.46623(13) 0.0196(4) Uani 1 1 d . . . . .
H21 H 0.8643 0.2651 0.4596 0.023 Uiso 1 1 calc R U . . .
C22 C 0.77062(12) 0.25588(11) 0.49042(14) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.71331(11) 0.29450(11) 0.50171(14) 0.0213(4) Uani 1 1 d . . . . .
C24 C 0.71115(11) 0.36666(11) 0.48609(13) 0.0176(4) Uani 1 1 d . . . . .
H24 H 0.6722 0.3927 0.4938 0.021 Uiso 1 1 calc R U . . .
C25 C 0.76459(10) 0.40093(10) 0.45954(12) 0.0137(4) Uani 1 1 d . . . . .
C26 C 0.76690(9) 0.51328(10) 0.51179(12) 0.0128(4) Uani 1 1 d . . . . .
H26 H 0.7647 0.4892 0.5642 0.015 Uiso 1 1 calc R U . . .
C27 C 0.77414(10) 0.58752(10) 0.51832(12) 0.0138(4) Uani 1 1 d . . . . .
C28 C 0.79182(10) 0.62374(11) 0.59634(13) 0.0184(4) Uani 1 1 d . . . . .
H28 H 0.7958 0.6045 0.6532 0.022 Uiso 1 1 calc R U . . .
C29 C 0.80289(11) 0.69402(11) 0.57647(14) 0.0195(4) Uani 1 1 d . . . . .
H29 H 0.8165 0.7307 0.6175 0.023 Uiso 1 1 calc R U . . .
C30 C 0.79046(10) 0.70021(10) 0.48649(13) 0.0149(4) Uani 1 1 d . . . . .
C31 C 0.80088(10) 0.76158(10) 0.43055(13) 0.0157(4) Uani 1 1 d . . . . .
C32 C 0.75163(10) 0.75895(10) 0.34334(13) 0.0156(4) Uani 1 1 d . . . . .
C33 C 0.73130(11) 0.81348(11) 0.28578(14) 0.0210(4) Uani 1 1 d . . . . .
H33 H 0.7453 0.8610 0.2950 0.025 Uiso 1 1 calc R U . . .
C34 C 0.68643(11) 0.78706(11) 0.21129(14) 0.0211(4) Uani 1 1 d . . . . .
H34 H 0.6646 0.8132 0.1615 0.025 Uiso 1 1 calc R U . . .
C35 C 0.42333(10) 0.48693(12) 0.08175(14) 0.0213(4) Uani 1 1 d . . . . .
H35A H 0.4071 0.5342 0.0911 0.032 Uiso 1 1 calc R U . . .
H35B H 0.4021 0.4532 0.1151 0.032 Uiso 1 1 calc R U . . .
H35C H 0.4107 0.4753 0.0194 0.032 Uiso 1 1 calc R U . . .
C36 C 0.49986(11) 0.35607(12) 0.06663(15) 0.0242(5) Uani 1 1 d . . . . .
H36A H 0.5333 0.3183 0.0677 0.036 Uiso 1 1 calc R U . . .
H36B H 0.4758 0.3648 0.0062 0.036 Uiso 1 1 calc R U . . .
H36C H 0.4665 0.3425 0.1016 0.036 Uiso 1 1 calc R U . . .
C37 C 0.99787(11) 0.60977(11) 0.22363(15) 0.0207(4) Uani 1 1 d . . . . .
H37A H 1.0419 0.6233 0.2626 0.025 Uiso 1 1 calc R U . . .
H37B H 0.9967 0.6314 0.1658 0.025 Uiso 1 1 calc R U . . .
C38 C 0.93908(13) 0.63999(12) 0.26058(18) 0.0307(5) Uani 1 1 d . . . . .
H38A H 0.8953 0.6304 0.2201 0.046 Uiso 1 1 calc R U . . .
H38B H 0.9452 0.6907 0.2681 0.046 Uiso 1 1 calc R U . . .
H38C H 0.9389 0.6183 0.3173 0.046 Uiso 1 1 calc R U . . .
C39 C 1.05778(10) 0.50940(11) 0.17041(14) 0.0181(4) Uani 1 1 d . . . . .
H39A H 1.0513 0.5333 0.1131 0.022 Uiso 1 1 calc R U . . .
H39B H 1.1005 0.5280 0.2078 0.022 Uiso 1 1 calc R U . . .
C40 C 1.06765(12) 0.43138(12) 0.15634(15) 0.0247(5) Uani 1 1 d . . . . .
H40A H 1.0735 0.4068 0.2124 0.037 Uiso 1 1 calc R U . . .
H40B H 1.1086 0.4244 0.1319 0.037 Uiso 1 1 calc R U . . .
H40C H 1.0272 0.4128 0.1157 0.037 Uiso 1 1 calc R U . . .
C41 C 0.77420(15) 0.17762(12) 0.50363(16) 0.0321(6) Uani 1 1 d . . . . .
H41A H 0.8188 0.1603 0.4955 0.048 Uiso 1 1 calc R U . . .
H41B H 0.7373 0.1552 0.4610 0.048 Uiso 1 1 calc R U . . .
H41C H 0.7688 0.1665 0.5630 0.048 Uiso 1 1 calc R U . . .
C42 C 0.65377(13) 0.25974(13) 0.53132(17) 0.0310(5) Uani 1 1 d . . . . .
H42A H 0.6200 0.2954 0.5388 0.047 Uiso 1 1 calc R U . . .
H42B H 0.6707 0.2358 0.5871 0.047 Uiso 1 1 calc R U . . .
H42C H 0.6321 0.2256 0.4873 0.047 Uiso 1 1 calc R U . . .
C43 C 0.87486(11) 0.75650(11) 0.41154(15) 0.0223(4) Uani 1 1 d . . . . .
H43A H 0.8790 0.7109 0.3828 0.027 Uiso 1 1 calc R U . . .
H43B H 0.8798 0.7938 0.3692 0.027 Uiso 1 1 calc R U . . .
C44 C 0.93436(12) 0.76292(14) 0.49000(19) 0.0361(6) Uani 1 1 d . . . . .
H44A H 0.9327 0.8089 0.5174 0.054 Uiso 1 1 calc R U . . .
H44B H 0.9779 0.7580 0.4708 0.054 Uiso 1 1 calc R U . . .
H44C H 0.9308 0.7260 0.5324 0.054 Uiso 1 1 calc R U . . .
C45 C 0.79216(11) 0.83108(10) 0.47697(14) 0.0194(4) Uani 1 1 d . . . . .
H45A H 0.8259 0.8323 0.5334 0.023 Uiso 1 1 calc R U . . .
H45B H 0.8033 0.8702 0.4408 0.023 Uiso 1 1 calc R U . . .
C46 C 0.72049(12) 0.84328(12) 0.49454(16) 0.0254(5) Uani 1 1 d . . . . .
H46A H 0.6873 0.8477 0.4388 0.038 Uiso 1 1 calc R U . . .
H46B H 0.7205 0.8864 0.5286 0.038 Uiso 1 1 calc R U . . .
H46C H 0.7077 0.8036 0.5275 0.038 Uiso 1 1 calc R U . . .
C47 C 0.64161(10) 0.60820(10) 0.38298(12) 0.0131(4) Uani 1 1 d . . . . .
C48 C 0.60600(10) 0.54489(11) 0.38070(13) 0.0173(4) Uani 1 1 d . . . . .
H48 H 0.6223 0.5042 0.3565 0.021 Uiso 1 1 calc R U . . .
C50 C 0.54656(11) 0.54161(12) 0.41410(15) 0.0227(4) Uani 1 1 d . . . . .
H50 H 0.5222 0.4986 0.4125 0.027 Uiso 1 1 calc R U . . .
C51 C 0.52275(11) 0.60064(13) 0.44964(16) 0.0265(5) Uani 1 1 d . . . . .
H51 H 0.4824 0.5979 0.4728 0.032 Uiso 1 1 calc R U . . .
C52 C 0.55747(11) 0.66366(12) 0.45158(15) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.5409 0.7042 0.4757 0.030 Uiso 1 1 calc R U . . .
C53 C 0.61686(10) 0.66754(11) 0.41801(14) 0.0192(4) Uani 1 1 d . . . . .
H53 H 0.6406 0.7108 0.4190 0.023 Uiso 1 1 calc R U . . .
C54 C 0.85517(10) 0.36488(10) 0.25192(12) 0.0139(4) Uani 1 1 d . . . . .
C55 C 0.79556(10) 0.32758(10) 0.25665(13) 0.0161(4) Uani 1 1 d . . . . .
H55 H 0.7593 0.3502 0.2768 0.019 Uiso 1 1 calc R U . . .
C56 C 0.78905(11) 0.25723(11) 0.23185(14) 0.0204(4) Uani 1 1 d . . . . .
H56 H 0.7489 0.2318 0.2365 0.025 Uiso 1 1 calc R U . . .
C57 C 0.84100(12) 0.22449(11) 0.20049(15) 0.0245(5) Uani 1 1 d . . . . .
H57 H 0.8368 0.1765 0.1839 0.029 Uiso 1 1 calc R U . . .
C58 C 0.89944(12) 0.26217(11) 0.19336(15) 0.0240(5) Uani 1 1 d . . . . .
H58 H 0.9346 0.2400 0.1705 0.029 Uiso 1 1 calc R U . . .
C59 C 0.90686(11) 0.33169(11) 0.21934(14) 0.0183(4) Uani 1 1 d . . . . .
H59 H 0.9472 0.3567 0.2149 0.022 Uiso 1 1 calc R U . . .
S1A S 0.26873(5) 0.54234(6) 0.23149(7) 0.0193(3) Uani 0.876(5) 1 d D . P A 1
O1A O 0.28689(16) 0.60893(12) 0.2009(2) 0.0450(7) Uani 0.876(5) 1 d D . P A 1
O2A O 0.22009(10) 0.54649(18) 0.28837(14) 0.0380(7) Uani 0.876(5) 1 d D . P A 1
O3A O 0.25676(16) 0.48761(13) 0.16747(18) 0.0419(7) Uani 0.876(5) 1 d D . P A 1
C60A C 0.34775(14) 0.51432(15) 0.30618(19) 0.0276(7) Uani 0.876(5) 1 d D . P A 1
F1A F 0.40036(11) 0.5100(2) 0.26815(15) 0.0590(9) Uani 0.876(5) 1 d D . P A 1
F2A F 0.36535(13) 0.5590(2) 0.37228(16) 0.0533(8) Uani 0.876(5) 1 d D . P A 1
F3A F 0.33943(12) 0.45271(12) 0.34243(18) 0.0598(9) Uani 0.876(5) 1 d D . P A 1
S1B S 0.2689(6) 0.5365(7) 0.2275(8) 0.059(4) Uiso 0.124(5) 1 d D U P A 2
O1B O 0.2232(7) 0.5073(9) 0.2774(9) 0.028(3) Uiso 0.124(5) 1 d D U P A 2
O2B O 0.2734(11) 0.6117(7) 0.2268(15) 0.054(6) Uiso 0.124(5) 1 d D U P A 2
O3B O 0.2681(11) 0.5023(11) 0.1462(10) 0.045(6) Uiso 0.124(5) 1 d D U P A 2
C60B C 0.3536(6) 0.5132(7) 0.2931(11) 0.051(6) Uiso 0.124(5) 1 d D U P A 2
F1B F 0.4026(8) 0.5412(9) 0.2604(13) 0.049(5) Uiso 0.124(5) 1 d D U P A 2
F2B F 0.3598(11) 0.5359(10) 0.3744(11) 0.048(6) Uiso 0.124(5) 1 d D U P A 2
F3B F 0.3643(7) 0.4447(6) 0.2985(9) 0.035(4) Uiso 0.124(5) 1 d D U P A 2
O4A O 0.48610(15) 0.72175(17) 0.15451(19) 0.0516(7) Uani 0.917(6) 1 d D U P B 1
C61A C 0.4365(2) 0.7019(2) 0.2047(3) 0.0509(8) Uani 0.917(6) 1 d D U P B 1
H61A H 0.4598 0.6833 0.2625 0.061 Uiso 0.917(6) 1 calc R U P B 1
H61B H 0.4051 0.6656 0.1737 0.061 Uiso 0.917(6) 1 calc R U P B 1
C62A C 0.39688(18) 0.7688(2) 0.2156(2) 0.0407(7) Uani 0.917(6) 1 d D U P B 1
H62A H 0.3928 0.7749 0.2772 0.049 Uiso 0.917(6) 1 calc R U P B 1
H62B H 0.3502 0.7677 0.1779 0.049 Uiso 0.917(6) 1 calc R U P B 1
C63A C 0.44009(18) 0.82830(17) 0.1876(2) 0.0383(7) Uani 0.917(6) 1 d D U P B 1
H63A H 0.4171 0.8484 0.1305 0.046 Uiso 0.917(6) 1 calc R U P B 1
H63B H 0.4489 0.8661 0.2319 0.046 Uiso 0.917(6) 1 calc R U P B 1
C64A C 0.50593(16) 0.7909(2) 0.1810(2) 0.0461(8) Uani 0.917(6) 1 d D U P B 1
H64A H 0.5280 0.8140 0.1374 0.055 Uiso 0.917(6) 1 calc R U P B 1
H64B H 0.5386 0.7907 0.2383 0.055 Uiso 0.917(6) 1 calc R U P B 1
O4B O 0.4665(17) 0.7044(12) 0.153(2) 0.0482(18) Uiso 0.083(6) 1 d D U P B 2
C61B C 0.5055(16) 0.7656(18) 0.140(3) 0.0466(18) Uiso 0.083(6) 1 d D U P B 2
H61C H 0.5082 0.7706 0.0782 0.056 Uiso 0.083(6) 1 calc R U P B 2
H61D H 0.5528 0.7628 0.1764 0.056 Uiso 0.083(6) 1 calc R U P B 2
C62B C 0.466(2) 0.8271(12) 0.170(3) 0.0460(18) Uiso 0.083(6) 1 d D U P B 2
H62C H 0.4418 0.8547 0.1187 0.055 Uiso 0.083(6) 1 calc R U P B 2
H62D H 0.4972 0.8584 0.2102 0.055 Uiso 0.083(6) 1 calc R U P B 2
C63B C 0.4142(19) 0.7904(18) 0.216(3) 0.0458(17) Uiso 0.083(6) 1 d D U P B 2
H63C H 0.4113 0.8145 0.2713 0.055 Uiso 0.083(6) 1 calc R U P B 2
H63D H 0.3678 0.7877 0.1780 0.055 Uiso 0.083(6) 1 calc R U P B 2
C64B C 0.447(2) 0.7178(16) 0.234(2) 0.0465(17) Uiso 0.083(6) 1 d D U P B 2
H64C H 0.4870 0.7186 0.2832 0.056 Uiso 0.083(6) 1 calc R U P B 2
H64D H 0.4131 0.6828 0.2454 0.056 Uiso 0.083(6) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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
N7 Cu1 N3 133.80(6) . . ?
N7 Cu1 P1 88.78(5) . . ?
N3 Cu1 P1 104.96(4) . . ?
N7 Cu1 P2 104.74(5) . . ?
N3 Cu1 P2 88.56(4) . . ?
P1 Cu1 P2 145.44(2) . . ?
N1 P1 N8 93.85(8) . . ?
N1 P1 C47 102.18(8) . . ?
N8 P1 C47 94.14(8) . . ?
N1 P1 Cu1 136.06(6) . . ?
N8 P1 Cu1 102.06(6) . . ?
C47 P1 Cu1 116.94(6) . . ?
N5 P2 N4 93.14(8) . . ?
N5 P2 C54 103.35(8) . . ?
N4 P2 C54 95.34(8) . . ?
N5 P2 Cu1 135.22(6) . . ?
N4 P2 Cu1 102.78(5) . . ?
C54 P2 Cu1 116.20(6) . . ?
N5 P2 N6 78.41(7) . . ?
N4 P2 N6 169.14(7) . . ?
C54 P2 N6 80.20(7) . . ?
Cu1 P2 N6 88.07(4) . . ?
C32 N1 C1 107.58(16) . . ?
C32 N1 P1 130.97(14) . . ?
C1 N1 P1 121.25(13) . . ?
C2 N2 C3 123.45(17) . . ?
C9 N3 C8 113.10(16) . . ?
C9 N3 Cu1 125.20(13) . . ?
C8 N3 Cu1 120.01(12) . . ?
C13 N4 C10 107.60(16) . . ?
C13 N4 P2 131.08(13) . . ?
C10 N4 P2 118.75(13) . . ?
C15 N5 C18 107.23(16) . . ?
C15 N5 P2 131.12(14) . . ?
C18 N5 P2 121.63(13) . . ?
C19 N6 C20 124.76(17) . . ?
C19 N6 P2 108.42(13) . . ?
C20 N6 P2 126.50(12) . . ?
C26 N7 C25 113.82(16) . . ?
C26 N7 Cu1 126.91(13) . . ?
C25 N7 Cu1 118.53(12) . . ?
C30 N8 C27 107.67(16) . . ?
C30 N8 P1 129.88(14) . . ?
C27 N8 P1 117.47(12) . . ?
C34 C1 N1 108.56(17) . . ?
C34 C1 C2 134.06(19) . . ?
N1 C1 C2 117.30(17) . . ?
N2 C2 C1 115.38(18) . . ?
N2 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
C4 C3 C8 119.48(17) . . ?
C4 C3 N2 122.45(17) . . ?
C8 C3 N2 118.06(17) . . ?
C3 C4 C5 121.89(18) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.62(18) . . ?
C4 C5 C35 120.64(18) . . ?
C6 C5 C35 120.74(18) . . ?
C7 C6 C5 119.35(18) . . ?
C7 C6 C36 119.39(18) . . ?
C5 C6 C36 121.26(18) . . ?
C8 C7 C6 121.51(18) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 119.15(17) . . ?
C7 C8 N3 121.56(17) . . ?
C3 C8 N3 119.13(17) . . ?
N3 C9 C10 128.91(18) . . ?
N3 C9 H9 115.5 . . ?
C10 C9 H9 115.5 . . ?
C11 C10 N4 108.27(17) . . ?
C11 C10 C9 124.21(18) . . ?
N4 C10 C9 126.99(17) . . ?
C10 C11 C12 107.36(18) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
C13 C12 C11 107.99(17) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
N4 C13 C12 108.76(17) . . ?
N4 C13 C14 121.52(17) . . ?
C12 C13 C14 128.97(18) . . ?
C13 C14 C15 111.78(16) . . ?
C13 C14 C39 110.69(16) . . ?
C15 C14 C39 109.55(16) . . ?
C13 C14 C37 108.32(16) . . ?
C15 C14 C37 109.73(16) . . ?
C39 C14 C37 106.62(16) . . ?
C16 C15 N5 108.20(18) . . ?
C16 C15 C14 127.01(18) . . ?
N5 C15 C14 124.76(17) . . ?
C15 C16 C17 108.59(19) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
C18 C17 C16 106.96(19) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 N5 109.00(18) . . ?
C17 C18 C19 134.3(2) . . ?
N5 C18 C19 116.66(17) . . ?
N6 C19 C18 114.85(18) . . ?
N6 C19 H19 122.6 . . ?
C18 C19 H19 122.6 . . ?
C21 C20 C25 119.52(18) . . ?
C21 C20 N6 122.28(18) . . ?
C25 C20 N6 118.00(17) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.84(19) . . ?
C21 C22 C41 119.8(2) . . ?
C23 C22 C41 121.4(2) . . ?
C24 C23 C22 119.49(19) . . ?
C24 C23 C42 119.2(2) . . ?
C22 C23 C42 121.3(2) . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 119.18(18) . . ?
C24 C25 N7 122.16(18) . . ?
C20 C25 N7 118.63(17) . . ?
N7 C26 C27 127.52(18) . . ?
N7 C26 H26 116.2 . . ?
C27 C26 H26 116.2 . . ?
C28 C27 N8 108.11(17) . . ?
C28 C27 C26 124.29(18) . . ?
N8 C27 C26 127.20(17) . . ?
C27 C28 C29 107.74(18) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
C30 C29 C28 107.72(18) . . ?
C30 C29 H29 126.1 . . ?
C28 C29 H29 126.1 . . ?
N8 C30 C29 108.76(17) . . ?
N8 C30 C31 120.82(17) . . ?
C29 C30 C31 130.02(18) . . ?
C30 C31 C32 111.03(16) . . ?
C30 C31 C45 110.70(17) . . ?
C32 C31 C45 109.88(17) . . ?
C30 C31 C43 108.28(16) . . ?
C32 C31 C43 106.52(16) . . ?
C45 C31 C43 110.33(16) . . ?
C33 C32 N1 107.94(18) . . ?
C33 C32 C31 127.75(18) . . ?
N1 C32 C31 124.23(17) . . ?
C32 C33 C34 108.56(18) . . ?
C32 C33 H33 125.7 . . ?
C34 C33 H33 125.7 . . ?
C1 C34 C33 107.33(19) . . ?
C1 C34 H34 126.3 . . ?
C33 C34 H34 126.3 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C14 114.94(17) . . ?
C38 C37 H37A 108.5 . . ?
C14 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C14 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C14 115.48(17) . . ?
C40 C39 H39A 108.4 . . ?
C14 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C14 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C41 H41A 109.5 . . ?
C22 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C22 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C31 116.42(19) . . ?
C44 C43 H43A 108.2 . . ?
C31 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C31 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C31 114.79(17) . . ?
C46 C45 H45A 108.6 . . ?
C31 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C31 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C53 C47 C48 119.56(18) . . ?
C53 C47 P1 119.98(15) . . ?
C48 C47 P1 120.41(15) . . ?
C50 C48 C47 119.73(19) . . ?
C50 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C51 C50 C48 120.3(2) . . ?
C51 C50 H50 119.8 . . ?
C48 C50 H50 119.8 . . ?
C50 C51 C52 120.3(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 119.8(2) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C47 C53 C52 120.3(2) . . ?
C47 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C59 C54 C55 119.23(18) . . ?
C59 C54 P2 120.55(15) . . ?
C55 C54 P2 120.21(15) . . ?
C56 C55 C54 120.30(19) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 119.7(2) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 120.7(2) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C54 120.1(2) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
O1A S1A O3A 115.46(18) . . ?
O1A S1A O2A 113.94(18) . . ?
O3A S1A O2A 115.83(19) . . ?
O1A S1A C60A 103.26(16) . . ?
O3A S1A C60A 103.12(14) . . ?
O2A S1A C60A 102.68(13) . . ?
F1A C60A F2A 106.8(2) . . ?
F1A C60A F3A 108.7(3) . . ?
F2A C60A F3A 105.7(3) . . ?
F1A C60A S1A 112.9(2) . . ?
F2A C60A S1A 111.0(2) . . ?
F3A C60A S1A 111.27(19) . . ?
O3B S1B O1B 114.9(11) . . ?
O3B S1B O2B 116.0(11) . . ?
O1B S1B O2B 116.1(11) . . ?
O3B S1B C60B 102.9(9) . . ?
O1B S1B C60B 102.5(8) . . ?
O2B S1B C60B 101.2(9) . . ?
F1B C60B F3B 107.8(11) . . ?
F1B C60B F2B 108.5(12) . . ?
F3B C60B F2B 106.3(12) . . ?
F1B C60B S1B 110.9(10) . . ?
F3B C60B S1B 113.0(9) . . ?
F2B C60B S1B 110.2(11) . . ?
C64A O4A C61A 105.5(3) . . ?
O4A C61A C62A 105.8(3) . . ?
O4A C61A H61A 110.6 . . ?
C62A C61A H61A 110.6 . . ?
O4A C61A H61B 110.6 . . ?
C62A C61A H61B 110.6 . . ?
H61A C61A H61B 108.7 . . ?
C61A C62A C63A 104.5(3) . . ?
C61A C62A H62A 110.8 . . ?
C63A C62A H62A 110.8 . . ?
C61A C62A H62B 110.8 . . ?
C63A C62A H62B 110.8 . . ?
H62A C62A H62B 108.9 . . ?
C64A C63A C62A 102.4(3) . . ?
C64A C63A H63A 111.3 . . ?
C62A C63A H63A 111.3 . . ?
C64A C63A H63B 111.3 . . ?
C62A C63A H63B 111.3 . . ?
H63A C63A H63B 109.2 . . ?
O4A C64A C63A 105.6(3) . . ?
O4A C64A H64A 110.6 . . ?
C63A C64A H64A 110.6 . . ?
O4A C64A H64B 110.6 . . ?
C63A C64A H64B 110.6 . . ?
H64A C64A H64B 108.8 . . ?
C64B O4B C61B 103.5(13) . . ?
O4B C61B C62B 104.7(11) . . ?
O4B C61B H61C 110.8 . . ?
C62B C61B H61C 110.8 . . ?
O4B C61B H61D 110.8 . . ?
C62B C61B H61D 110.8 . . ?
H61C C61B H61D 108.9 . . ?
C61B C62B C63B 103.2(9) . . ?
C61B C62B H62C 111.1 . . ?
C63B C62B H62C 111.1 . . ?
C61B C62B H62D 111.1 . . ?
C63B C62B H62D 111.1 . . ?
H62C C62B H62D 109.1 . . ?
C64B C63B C62B 101.3(11) . . ?
C64B C63B H63C 111.5 . . ?
C62B C63B H63C 111.5 . . ?
C64B C63B H63D 111.5 . . ?
C62B C63B H63D 111.5 . . ?
H63C C63B H63D 109.3 . . ?
O4B C64B C63B 100.9(12) . . ?
O4B C64B H64C 111.6 . . ?
C63B C64B H64C 111.6 . . ?
O4B C64B H64D 111.6 . . ?
C63B C64B H64D 111.6 . . ?
H64C C64B H64D 109.4 . . ?
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 N7 2.1020(16) . ?
Cu1 N3 2.1203(16) . ?
Cu1 P1 2.2732(5) . ?
Cu1 P2 2.2734(5) . ?
P1 N1 1.7417(16) . ?
P1 N8 1.7906(17) . ?
P1 C47 1.8337(19) . ?
P2 N5 1.7447(16) . ?
P2 N4 1.7901(17) . ?
P2 C54 1.831(2) . ?
P2 N6 2.2950(17) . ?
N1 C32 1.391(2) . ?
N1 C1 1.401(3) . ?
N2 C2 1.283(2) . ?
N2 C3 1.414(2) . ?
N3 C9 1.298(2) . ?
N3 C8 1.435(2) . ?
N4 C13 1.376(2) . ?
N4 C10 1.400(2) . ?
N5 C15 1.390(2) . ?
N5 C18 1.400(3) . ?
N6 C19 1.280(3) . ?
N6 C20 1.411(2) . ?
N7 C26 1.300(2) . ?
N7 C25 1.433(2) . ?
N8 C30 1.381(2) . ?
N8 C27 1.402(2) . ?
C1 C34 1.377(3) . ?
C1 C2 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C8 1.396(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(3) . ?
C5 C35 1.508(3) . ?
C6 C7 1.397(3) . ?
C6 C36 1.509(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.428(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C11 C12 1.399(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.499(3) . ?
C14 C15 1.504(3) . ?
C14 C39 1.548(3) . ?
C14 C37 1.558(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.404(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 C41 1.507(3) . ?
C23 C24 1.398(3) . ?
C23 C42 1.514(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.426(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C28 C29 1.405(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.503(3) . ?
C31 C32 1.503(3) . ?
C31 C45 1.540(3) . ?
C31 C43 1.566(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.403(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.524(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.524(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.520(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.526(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C53 1.393(3) . ?
C47 C48 1.397(3) . ?
C48 C50 1.392(3) . ?
C48 H48 0.9500 . ?
C50 C51 1.384(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.393(3) . ?
C54 C55 1.399(3) . ?
C55 C56 1.396(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
S1A O1A 1.431(2) . ?
S1A O3A 1.432(2) . ?
S1A O2A 1.449(2) . ?
S1A C60A 1.830(3) . ?
C60A F1A 1.312(3) . ?
C60A F2A 1.329(3) . ?
C60A F3A 1.331(3) . ?
S1B O3B 1.427(9) . ?
S1B O1B 1.431(9) . ?
S1B O2B 1.439(9) . ?
S1B C60B 1.834(9) . ?
C60B F1B 1.307(9) . ?
C60B F3B 1.324(9) . ?
C60B F2B 1.325(9) . ?
O4A C64A 1.413(4) . ?
O4A C61A 1.436(5) . ?
C61A C62A 1.529(5) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.543(5) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.515(4) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
O4B C64B 1.424(11) . ?
O4B C61B 1.438(11) . ?
C61B C62B 1.537(11) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.550(11) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.529(11) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
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
N8 P1 N1 C32 2.04(18) . . . . ?
C47 P1 N1 C32 97.12(18) . . . . ?
Cu1 P1 N1 C32 -109.76(17) . . . . ?
N8 P1 N1 C1 -172.17(15) . . . . ?
C47 P1 N1 C1 -77.09(16) . . . . ?
Cu1 P1 N1 C1 76.02(17) . . . . ?
N5 P2 N4 C13 7.75(18) . . . . ?
C54 P2 N4 C13 -95.99(17) . . . . ?
Cu1 P2 N4 C13 145.60(16) . . . . ?
N6 P2 N4 C13 -30.8(5) . . . . ?
N5 P2 N4 C10 167.11(14) . . . . ?
C54 P2 N4 C10 63.37(15) . . . . ?
Cu1 P2 N4 C10 -55.04(14) . . . . ?
N6 P2 N4 C10 128.5(3) . . . . ?
N4 P2 N5 C15 8.53(18) . . . . ?
C54 P2 N5 C15 104.78(18) . . . . ?
Cu1 P2 N5 C15 -103.17(17) . . . . ?
N6 P2 N5 C15 -178.36(19) . . . . ?
N4 P2 N5 C18 -173.16(15) . . . . ?
C54 P2 N5 C18 -76.91(17) . . . . ?
Cu1 P2 N5 C18 75.15(17) . . . . ?
N6 P2 N5 C18 -0.05(15) . . . . ?
N1 P1 N8 C30 11.09(18) . . . . ?
C47 P1 N8 C30 -91.43(17) . . . . ?
Cu1 P1 N8 C30 149.88(16) . . . . ?
N1 P1 N8 C27 162.73(14) . . . . ?
C47 P1 N8 C27 60.20(15) . . . . ?
Cu1 P1 N8 C27 -58.48(14) . . . . ?
C32 N1 C1 C34 1.6(2) . . . . ?
P1 N1 C1 C34 176.97(14) . . . . ?
C32 N1 C1 C2 -175.54(17) . . . . ?
P1 N1 C1 C2 -0.1(2) . . . . ?
C3 N2 C2 C1 177.36(17) . . . . ?
C34 C1 C2 N2 -177.6(2) . . . . ?
N1 C1 C2 N2 -1.4(3) . . . . ?
C2 N2 C3 C4 -51.1(3) . . . . ?
C2 N2 C3 C8 129.9(2) . . . . ?
C8 C3 C4 C5 -0.8(3) . . . . ?
N2 C3 C4 C5 -179.72(18) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C5 C35 -178.47(18) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C35 C5 C6 C7 178.50(19) . . . . ?
C4 C5 C6 C36 179.64(19) . . . . ?
C35 C5 C6 C36 -0.8(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C36 C6 C7 C8 -179.86(19) . . . . ?
C6 C7 C8 C3 -0.5(3) . . . . ?
C6 C7 C8 N3 -175.91(18) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
N2 C3 C8 C7 179.49(17) . . . . ?
C4 C3 C8 N3 176.02(17) . . . . ?
N2 C3 C8 N3 -5.0(3) . . . . ?
C9 N3 C8 C7 69.1(2) . . . . ?
Cu1 N3 C8 C7 -124.95(17) . . . . ?
C9 N3 C8 C3 -106.3(2) . . . . ?
Cu1 N3 C8 C3 59.7(2) . . . . ?
C8 N3 C9 C10 173.01(18) . . . . ?
Cu1 N3 C9 C10 7.9(3) . . . . ?
C13 N4 C10 C11 0.9(2) . . . . ?
P2 N4 C10 C11 -162.91(13) . . . . ?
C13 N4 C10 C9 -171.04(18) . . . . ?
P2 N4 C10 C9 25.1(2) . . . . ?
N3 C9 C10 C11 -165.20(19) . . . . ?
N3 C9 C10 N4 5.5(3) . . . . ?
N4 C10 C11 C12 -1.2(2) . . . . ?
C9 C10 C11 C12 171.03(18) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C10 N4 C13 C12 -0.3(2) . . . . ?
P2 N4 C13 C12 160.83(14) . . . . ?
C10 N4 C13 C14 170.70(16) . . . . ?
P2 N4 C13 C14 -28.2(3) . . . . ?
C11 C12 C13 N4 -0.5(2) . . . . ?
C11 C12 C13 C14 -170.55(18) . . . . ?
N4 C13 C14 C15 29.7(2) . . . . ?
C12 C13 C14 C15 -161.35(19) . . . . ?
N4 C13 C14 C39 152.12(17) . . . . ?
C12 C13 C14 C39 -38.9(3) . . . . ?
N4 C13 C14 C37 -91.3(2) . . . . ?
C12 C13 C14 C37 77.6(2) . . . . ?
C18 N5 C15 C16 -1.2(2) . . . . ?
P2 N5 C15 C16 177.30(15) . . . . ?
C18 N5 C15 C14 177.19(18) . . . . ?
P2 N5 C15 C14 -4.3(3) . . . . ?
C13 C14 C15 C16 163.0(2) . . . . ?
C39 C14 C15 C16 39.9(3) . . . . ?
C37 C14 C15 C16 -76.8(3) . . . . ?
C13 C14 C15 N5 -15.1(3) . . . . ?
C39 C14 C15 N5 -138.14(19) . . . . ?
C37 C14 C15 N5 105.1(2) . . . . ?
N5 C15 C16 C17 1.2(2) . . . . ?
C14 C15 C16 C17 -177.2(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 N5 -0.1(3) . . . . ?
C16 C17 C18 C19 -178.4(2) . . . . ?
C15 N5 C18 C17 0.8(2) . . . . ?
P2 N5 C18 C17 -177.88(15) . . . . ?
C15 N5 C18 C19 179.48(17) . . . . ?
P2 N5 C18 C19 0.8(3) . . . . ?
C20 N6 C19 C18 175.26(18) . . . . ?
P2 N6 C19 C18 1.3(2) . . . . ?
C17 C18 C19 N6 176.8(2) . . . . ?
N5 C18 C19 N6 -1.5(3) . . . . ?
C19 N6 C20 C21 -57.5(3) . . . . ?
P2 N6 C20 C21 115.33(19) . . . . ?
C19 N6 C20 C25 127.7(2) . . . . ?
P2 N6 C20 C25 -59.5(2) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
N6 C20 C21 C22 -176.03(19) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C20 C21 C22 C41 178.6(2) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C41 C22 C23 C24 -178.0(2) . . . . ?
C21 C22 C23 C42 -177.7(2) . . . . ?
C41 C22 C23 C42 2.6(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C42 C23 C24 C25 179.5(2) . . . . ?
C23 C24 C25 C20 -2.5(3) . . . . ?
C23 C24 C25 N7 179.35(18) . . . . ?
C21 C20 C25 C24 3.1(3) . . . . ?
N6 C20 C25 C24 178.08(18) . . . . ?
C21 C20 C25 N7 -178.70(18) . . . . ?
N6 C20 C25 N7 -3.7(3) . . . . ?
C26 N7 C25 C24 68.4(2) . . . . ?
Cu1 N7 C25 C24 -120.73(17) . . . . ?
C26 N7 C25 C20 -109.7(2) . . . . ?
Cu1 N7 C25 C20 61.1(2) . . . . ?
C25 N7 C26 C27 172.58(18) . . . . ?
Cu1 N7 C26 C27 2.7(3) . . . . ?
C30 N8 C27 C28 0.3(2) . . . . ?
P1 N8 C27 C28 -157.17(14) . . . . ?
C30 N8 C27 C26 -172.58(18) . . . . ?
P1 N8 C27 C26 29.9(2) . . . . ?
N7 C26 C27 C28 -166.30(19) . . . . ?
N7 C26 C27 N8 5.5(3) . . . . ?
N8 C27 C28 C29 -1.0(2) . . . . ?
C26 C27 C28 C29 172.22(18) . . . . ?
C27 C28 C29 C30 1.2(2) . . . . ?
C27 N8 C30 C29 0.4(2) . . . . ?
P1 N8 C30 C29 154.18(15) . . . . ?
C27 N8 C30 C31 173.79(17) . . . . ?
P1 N8 C30 C31 -32.5(3) . . . . ?
C28 C29 C30 N8 -1.0(2) . . . . ?
C28 C29 C30 C31 -173.56(19) . . . . ?
N8 C30 C31 C32 35.9(2) . . . . ?
C29 C30 C31 C32 -152.3(2) . . . . ?
N8 C30 C31 C45 158.24(17) . . . . ?
C29 C30 C31 C45 -30.0(3) . . . . ?
N8 C30 C31 C43 -80.7(2) . . . . ?
C29 C30 C31 C43 91.1(2) . . . . ?
C1 N1 C32 C33 -1.7(2) . . . . ?
P1 N1 C32 C33 -176.56(15) . . . . ?
C1 N1 C32 C31 -178.76(17) . . . . ?
P1 N1 C32 C31 6.4(3) . . . . ?
C30 C31 C32 C33 159.4(2) . . . . ?
C45 C31 C32 C33 36.6(3) . . . . ?
C43 C31 C32 C33 -82.9(2) . . . . ?
C30 C31 C32 N1 -24.2(3) . . . . ?
C45 C31 C32 N1 -146.98(18) . . . . ?
C43 C31 C32 N1 93.5(2) . . . . ?
N1 C32 C33 C34 1.3(2) . . . . ?
C31 C32 C33 C34 178.17(19) . . . . ?
N1 C1 C34 C33 -0.8(2) . . . . ?
C2 C1 C34 C33 175.6(2) . . . . ?
C32 C33 C34 C1 -0.3(3) . . . . ?
C13 C14 C37 C38 58.0(2) . . . . ?
C15 C14 C37 C38 -64.3(2) . . . . ?
C39 C14 C37 C38 177.14(19) . . . . ?
C13 C14 C39 C40 -64.2(2) . . . . ?
C15 C14 C39 C40 59.5(2) . . . . ?
C37 C14 C39 C40 178.18(18) . . . . ?
C30 C31 C43 C44 -64.4(2) . . . . ?
C32 C31 C43 C44 176.11(19) . . . . ?
C45 C31 C43 C44 56.9(2) . . . . ?
C30 C31 C45 C46 -63.1(2) . . . . ?
C32 C31 C45 C46 59.9(2) . . . . ?
C43 C31 C45 C46 177.02(18) . . . . ?
N1 P1 C47 C53 -33.66(18) . . . . ?
N8 P1 C47 C53 61.19(17) . . . . ?
Cu1 P1 C47 C53 166.95(14) . . . . ?
N1 P1 C47 C48 149.05(16) . . . . ?
N8 P1 C47 C48 -116.11(16) . . . . ?
Cu1 P1 C47 C48 -10.34(18) . . . . ?
C53 C47 C48 C50 -0.6(3) . . . . ?
P1 C47 C48 C50 176.76(16) . . . . ?
C47 C48 C50 C51 -0.1(3) . . . . ?
C48 C50 C51 C52 0.6(3) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C48 C47 C53 C52 0.8(3) . . . . ?
P1 C47 C53 C52 -176.52(17) . . . . ?
C51 C52 C53 C47 -0.4(3) . . . . ?
N5 P2 C54 C59 -32.96(18) . . . . ?
N4 P2 C54 C59 61.56(17) . . . . ?
Cu1 P2 C54 C59 168.62(14) . . . . ?
N6 P2 C54 C59 -108.45(17) . . . . ?
N5 P2 C54 C55 145.65(15) . . . . ?
N4 P2 C54 C55 -119.84(16) . . . . ?
Cu1 P2 C54 C55 -12.77(18) . . . . ?
N6 P2 C54 C55 70.16(16) . . . . ?
C59 C54 C55 C56 2.2(3) . . . . ?
P2 C54 C55 C56 -176.41(15) . . . . ?
C54 C55 C56 C57 -1.5(3) . . . . ?
C55 C56 C57 C58 -0.4(3) . . . . ?
C56 C57 C58 C59 1.6(3) . . . . ?
C57 C58 C59 C54 -0.8(3) . . . . ?
C55 C54 C59 C58 -1.0(3) . . . . ?
P2 C54 C59 C58 177.58(16) . . . . ?
O1A S1A C60A F1A -58.6(3) . . . . ?
O3A S1A C60A F1A 62.0(3) . . . . ?
O2A S1A C60A F1A -177.3(3) . . . . ?
O1A S1A C60A F2A 61.4(3) . . . . ?
O3A S1A C60A F2A -178.1(3) . . . . ?
O2A S1A C60A F2A -57.3(3) . . . . ?
O1A S1A C60A F3A 178.9(2) . . . . ?
O3A S1A C60A F3A -60.6(3) . . . . ?
O2A S1A C60A F3A 60.2(3) . . . . ?
O3B S1B C60B F1B 65.7(14) . . . . ?
O1B S1B C60B F1B -174.7(13) . . . . ?
O2B S1B C60B F1B -54.5(14) . . . . ?
O3B S1B C60B F3B -55.4(14) . . . . ?
O1B S1B C60B F3B 64.2(13) . . . . ?
O2B S1B C60B F3B -175.6(14) . . . . ?
O3B S1B C60B F2B -174.2(14) . . . . ?
O1B S1B C60B F2B -54.6(13) . . . . ?
O2B S1B C60B F2B 65.6(14) . . . . ?
C64A O4A C61A C62A 34.4(4) . . . . ?
O4A C61A C62A C63A -13.4(4) . . . . ?
C61A C62A C63A C64A -10.6(3) . . . . ?
C61A O4A C64A C63A -42.1(4) . . . . ?
C62A C63A C64A O4A 31.9(3) . . . . ?
C64B O4B C61B C62B -40(3) . . . . ?
O4B C61B C62B C63B 12(4) . . . . ?
C61B C62B C63B C64B 18(4) . . . . ?
C61B O4B C64B C63B 52(2) . . . . ?
C62B C63B C64B O4B -43(3) . . . . ?
