#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:37:47 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290981 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/52/7715283.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_7715283
loop_
_publ_author_name
'Meyer, Marco'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 Introducing sterically demanding substituents and
 π-π-interactions into [Cu(PP)(NN)]⁺ complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5453
_journal_page_last               5465
_journal_paper_doi               10.1039/d4dt00276h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C56 H54 Cu N2 O P2, F6 P, 0.4(C4 H9 O), 0.4(C4 H10 O)'
_chemical_formula_sum            'C59.2 H61.6 Cu F6 N2 O1.8 P3'
_chemical_formula_weight         1100.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                113.4400(10)
_cell_angle_beta                 90.8650(10)
_cell_angle_gamma                109.8700(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1704(2)
_cell_length_b                   15.2169(3)
_cell_length_c                   18.9218(3)
_cell_measurement_reflns_used    94011
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.50
_cell_measurement_theta_min      2.58
_cell_volume                     2732.78(9)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS EIGER2 1M'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48998
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.264
_diffrn_reflns_theta_min         2.585
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.3659
_exptl_absorpt_correction_T_min  0.2650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10128
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1159P)²+4.0848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9417
_reflns_number_total             10128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00276h2.cif
_cod_data_source_block           mem139_150k
_cod_depositor_comments
'Adding full bibliography for 7715280--7715292.cif.'
_cod_original_formula_sum        'C59.20 H61.60 Cu F6 N2 O1.80 P3'
_cod_database_code               7715283
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.723
_shelx_estimated_absorpt_t_min   0.676
_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. Restrained distances
 O2-C1B
 1.41 with sigma of 0.02
 O2-C1C
 1.42 with sigma of 0.02
 C1A-C1B
 1.48 with sigma of 0.02
 C1C-C1D
 1.5 with sigma of 0.02
 C1G-C1H
 1.5 with sigma of 0.02
 C1E-C1F
 1.48 with sigma of 0.02
 O3-C1F
 1.41 with sigma of 0.02
 O3-C1G
 1.42 with sigma of 0.02
 O2-C1A = O2-C1D
 2.37 with sigma of 0.04
 O3-C1E = O3-C1H
 2.37 with sigma of 0.04
 C1A-O2 \\sim O2-C1D
 with sigma of 0.04
 O2-C1B \\sim O2-C1C
 with sigma of 0.02
 C1A-C1B \\sim C1C-C1D
 with sigma of 0.02
 C1E-O3 \\sim O3-C1H
 with sigma of 0.04
 C1E-C1F \\sim C1G-C1H
 with sigma of 0.02
 O3-C1F \\sim O3-C1G
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C1E \\sim C1F \\sim C1G \\sim C1H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(F10) = Uanis(F2) = Uanis(F9) = Uanis(F3) = Uanis(F8) = Uanis(F6) =
Uanis(F7) = Uanis(F5)
4. Rigid body (RIGU) restrains
 O2, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1E, C1F, C1G, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F6(0.75) F3(0.75) F2(0.75) F5(0.75) O2(0.4) C1A(0.4) H1AA(0.4)
 H1AB(0.4) H1AC(0.4) C1B(0.4) H1BA(0.4) H1BB(0.4) C1C(0.4) H1C(0.4) C1D(0.4)
 H1DA(0.4) H1DB(0.4) H1DC(0.4) O3(0.4) C1E(0.4) H1EA(0.4) H1EB(0.4) H1EC(0.4)
 C1F(0.4) H1FA(0.4) H1FB(0.4) C1G(0.4) H1GA(0.4) H1GB(0.4) C1H(0.4) H1HA(0.4)
 H1HB(0.4) H1HC(0.4) F7(0.25) F10(0.25) F9(0.25) F8(0.25)
6.a Ternary CH refined with riding coordinates:
 C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C1B(H1BA,
 H1BB), C1F(H1FA,H1FB), C1G(H1GA,H1GB)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C41(H41), C39(H39), C31(H31), C22(H22), C52(H52),
 C46(H46), C25(H25), C20(H20), C40(H40), C10(H10), C29(H29), C33(H33), C21(H21),
  C28(H28), C53(H53), C9(H9), C4(H4), C27(H27), C26(H26), C2(H2), C47(H47),
 C8(H8), C32(H32), C7(H7), C50(H50), C56(H56), C3(H3), C54(H54), C48(H48),
 C49(H49), C55(H55), C1C(H1C)
6.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C1A(H1AA,H1AB,H1AC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC), C1H(H1HA,
 H1HB,H1HC)
;
_olex2_date_sample_data_collection 2021-08-06
_olex2_date_sample_submission    2021-07-16
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id MEM139_150K
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30469(4) 0.33751(4) 0.67355(3) 0.03611(18) Uani 1 1 d . . . . .
P2 P 0.37299(8) 0.39193(7) 0.80289(5) 0.0356(2) Uani 1 1 d . . . . .
P1 P 0.45874(8) 0.31384(6) 0.59960(5) 0.0356(2) Uani 1 1 d . . . . .
P3 P -0.15745(9) 0.15397(8) 0.35278(6) 0.0471(3) Uani 1 1 d . . . . .
O1 O 0.5971(2) 0.47782(17) 0.74604(13) 0.0369(5) Uani 1 1 d . . . . .
F1 F -0.0257(2) 0.2043(3) 0.41219(17) 0.0774(8) Uani 1 1 d . . . . .
F4 F -0.2889(3) 0.1028(2) 0.29260(16) 0.0719(7) Uani 1 1 d . . . . .
N1 N 0.1860(3) 0.4007(2) 0.64094(16) 0.0398(6) Uani 1 1 d . . . . .
N2 N 0.1335(3) 0.2104(2) 0.63083(17) 0.0419(6) Uani 1 1 d . . . . .
F6 F -0.2121(4) 0.2356(4) 0.4082(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C37 C 0.5926(3) 0.5558(3) 0.81503(19) 0.0369(7) Uani 1 1 d . . . . .
F3 F -0.1009(4) 0.2245(4) 0.3072(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C18 C 0.4095(3) 0.2415(3) 0.4941(2) 0.0380(7) Uani 1 1 d . . . . .
C38 C 0.4914(3) 0.5247(3) 0.8533(2) 0.0384(7) Uani 1 1 d . . . . .
C44 C 0.6435(3) 0.5082(3) 0.68852(19) 0.0366(7) Uani 1 1 d . . . . .
C19 C 0.4916(3) 0.2026(3) 0.4465(2) 0.0417(7) Uani 1 1 d . . . . .
H19 H 0.575171 0.214166 0.469186 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2873(3) 0.2224(3) 0.4595(2) 0.0408(7) Uani 1 1 d . . . . .
H23 H 0.230760 0.248075 0.491078 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6841(3) 0.6550(3) 0.8421(2) 0.0405(7) Uani 1 1 d . . . . .
C30 C 0.5894(3) 0.4327(3) 0.6117(2) 0.0382(7) Uani 1 1 d . . . . .
C51 C 0.4531(3) 0.3190(3) 0.8283(2) 0.0415(7) Uani 1 1 d . . . . .
C34 C 0.7352(3) 0.6053(3) 0.7080(2) 0.0407(7) Uani 1 1 d . . . . .
C24 C 0.5387(3) 0.2402(3) 0.6236(2) 0.0393(7) Uani 1 1 d . . . . .
C45 C 0.2446(3) 0.3903(3) 0.8621(2) 0.0402(7) Uani 1 1 d . . . . .
C41 C 0.6774(4) 0.7259(3) 0.9148(2) 0.0464(8) Uani 1 1 d . . . . .
H41 H 0.739536 0.794673 0.936568 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7894(3) 0.6788(3) 0.7942(2) 0.0443(8) Uani 1 1 d . . . . .
C39 C 0.4877(3) 0.5980(3) 0.9255(2) 0.0416(7) Uani 1 1 d . . . . .
H39 H 0.421469 0.580030 0.953869 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6347(4) 0.4592(3) 0.5516(2) 0.0457(8) Uani 1 1 d . . . . .
H31 H 0.601062 0.410930 0.498564 0.055 Uiso 1 1 calc R U . . .
F2 F -0.0998(4) 0.0756(4) 0.2954(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C22 C 0.2470(4) 0.1660(3) 0.3793(2) 0.0453(8) Uani 1 1 d . . . . .
H22 H 0.163084 0.153140 0.356130 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0624(3) 0.3311(3) 0.6087(2) 0.0447(8) Uani 1 1 d . . . . .
C52 C 0.5786(4) 0.3649(3) 0.8713(2) 0.0472(8) Uani 1 1 d . . . . .
H52 H 0.625877 0.436886 0.888512 0.057 Uiso 1 1 calc R U . . .
C46 C 0.2568(4) 0.3872(3) 0.9345(2) 0.0479(8) Uani 1 1 d . . . . .
H46 H 0.334179 0.385832 0.954705 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0344(3) 0.2260(3) 0.6033(2) 0.0427(8) Uani 1 1 d . . . . .
C25 C 0.4665(4) 0.1358(3) 0.6022(2) 0.0486(8) Uani 1 1 d . . . . .
H25 H 0.381055 0.105398 0.573755 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4507(4) 0.1474(3) 0.3665(2) 0.0456(8) Uani 1 1 d . . . . .
H20 H 0.507014 0.122232 0.334358 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5810(4) 0.6973(3) 0.9560(2) 0.0465(8) Uani 1 1 d . . . . .
H40 H 0.578983 0.746675 1.005818 0.056 Uiso 1 1 calc R U . . .
F5 F -0.2139(4) 0.0840(4) 0.3954(3) 0.0794(5) Uani 0.75 1 d . . P A 1
C10 C 0.1135(4) 0.1173(3) 0.6284(2) 0.0472(8) Uani 1 1 d . . . . .
H10 H 0.184335 0.106586 0.647099 0.057 Uiso 1 1 calc R U . . .
C1 C 0.2197(4) 0.4974(3) 0.6469(2) 0.0449(8) Uani 1 1 d . . . . .
C29 C 0.6638(4) 0.2833(3) 0.6655(2) 0.0463(8) Uani 1 1 d . . . . .
H29 H 0.715554 0.353883 0.679840 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3585(4) 0.5688(3) 0.6804(2) 0.0466(8) Uani 1 1 d . . . . .
H11A H 0.407147 0.562027 0.636500 0.056 Uiso 1 1 calc R U . . .
H11B H 0.393648 0.543912 0.713824 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7783(4) 0.6276(3) 0.6454(2) 0.0482(8) Uani 1 1 d . . . . .
H33 H 0.842626 0.693125 0.655771 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3288(4) 0.1286(3) 0.3330(2) 0.0456(8) Uani 1 1 d . . . . .
H21 H 0.301153 0.089948 0.278079 0.055 Uiso 1 1 calc R U . . .
C28 C 0.7125(4) 0.2223(3) 0.6863(2) 0.0553(10) Uani 1 1 d . . . . .
H28 H 0.796997 0.252259 0.715934 0.066 Uiso 1 1 calc R U . . .
C53 C 0.6338(4) 0.3053(4) 0.8889(3) 0.0573(10) Uani 1 1 d . . . . .
H53 H 0.718743 0.337066 0.918344 0.069 Uiso 1 1 calc R U . . .
C9 C -0.0058(4) 0.0357(3) 0.5999(2) 0.0550(9) Uani 1 1 d . . . . .
H9 H -0.017137 -0.029283 0.599518 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0293(4) 0.3586(3) 0.5826(2) 0.0531(9) Uani 1 1 d . . . . .
H4 H -0.115316 0.309861 0.560849 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6402(4) 0.1197(3) 0.6646(3) 0.0545(10) Uani 1 1 d . . . . .
H27 H 0.674673 0.078798 0.678928 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5170(4) 0.0761(3) 0.6218(3) 0.0562(10) Uani 1 1 d . . . . .
H26 H 0.467178 0.004785 0.605763 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1304(4) 0.5273(4) 0.6196(2) 0.0548(9) Uani 1 1 d . . . . .
H2 H 0.155436 0.595020 0.622541 0.066 Uiso 1 1 calc R U . . .
C47 C 0.1573(4) 0.3860(3) 0.9768(2) 0.0546(10) Uani 1 1 d . . . . .
H47 H 0.166017 0.383126 1.025828 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1071(4) 0.0521(3) 0.5722(3) 0.0568(10) Uani 1 1 d . . . . .
H8 H -0.190378 -0.001551 0.552933 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7284(4) 0.5554(3) 0.5693(2) 0.0515(9) Uani 1 1 d . . . . .
H32 H 0.758952 0.572139 0.527885 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0871(4) 0.1469(3) 0.5724(2) 0.0527(9) Uani 1 1 d . . . . .
H7 H -0.155744 0.158057 0.551677 0.063 Uiso 1 1 calc R U . . .
C42 C 0.8348(5) 0.7922(3) 0.8072(3) 0.0615(11) Uani 1 1 d . . . . .
H42A H 0.900663 0.805290 0.775166 0.092 Uiso 1 1 calc R U . . .
H42B H 0.871533 0.837517 0.862571 0.092 Uiso 1 1 calc R U . . .
H42C H 0.761069 0.806019 0.792314 0.092 Uiso 1 1 calc R U . . .
C50 C 0.1309(4) 0.3918(4) 0.8338(2) 0.0545(10) Uani 1 1 d . . . . .
H50 H 0.121085 0.393476 0.784447 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3872(4) 0.6843(3) 0.7288(2) 0.0528(9) Uani 1 1 d . . . . .
H12A H 0.330957 0.704814 0.702917 0.063 Uiso 1 1 calc R U . . .
H12B H 0.477891 0.723988 0.728270 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3875(4) 0.2135(3) 0.8038(2) 0.0538(9) Uani 1 1 d . . . . .
H56 H 0.302254 0.180905 0.774633 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0054(4) 0.4572(4) 0.5884(3) 0.0606(11) Uani 1 1 d . . . . .
H3 H -0.056867 0.477135 0.570935 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5674(5) 0.2014(4) 0.8642(3) 0.0588(11) Uani 1 1 d . . . . .
H54 H 0.606207 0.161474 0.876643 0.071 Uiso 1 1 calc R U . . .
C48 C 0.0443(4) 0.3889(4) 0.9480(3) 0.0615(11) Uani 1 1 d . . . . .
H48 H -0.023448 0.389617 0.977748 0.074 Uiso 1 1 calc R U . . .
C43 C 0.9034(4) 0.6573(4) 0.8193(3) 0.0638(11) Uani 1 1 d . . . . .
H43A H 0.873538 0.585436 0.812369 0.096 Uiso 1 1 calc R U . . .
H43B H 0.939979 0.703923 0.874480 0.096 Uiso 1 1 calc R U . . .
H43C H 0.969824 0.668761 0.787176 0.096 Uiso 1 1 calc R U . . .
C13 C 0.3678(5) 0.7155(3) 0.8148(2) 0.0566(10) Uani 1 1 d . . . . .
H13 H 0.434051 0.704891 0.843109 0.068 Uiso 1 1 calc R U . . .
C49 C 0.0307(4) 0.3909(5) 0.8765(3) 0.0690(13) Uani 1 1 d . . . . .
H49 H -0.047062 0.391552 0.856199 0.083 Uiso 1 1 calc R U . . .
C55 C 0.4443(5) 0.1549(3) 0.8214(3) 0.0635(11) Uani 1 1 d . . . . .
H55 H 0.398381 0.082705 0.803881 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2333(5) 0.6506(5) 0.8217(3) 0.0763(15) Uani 1 1 d . . . . .
H14A H 0.167352 0.659657 0.792672 0.092 Uiso 1 1 calc R U . . .
H14B H 0.221516 0.576664 0.796363 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2097(6) 0.6780(6) 0.9060(3) 0.0865(17) Uani 1 1 d . . . . .
H15A H 0.124568 0.630425 0.905955 0.130 Uiso 1 1 calc R U . . .
H15B H 0.212709 0.749086 0.930008 0.130 Uiso 1 1 calc R U . . .
H15C H 0.276648 0.672176 0.935864 0.130 Uiso 1 1 calc R U . . .
C16 C 0.3847(7) 0.8292(4) 0.8551(3) 0.0865(16) Uani 1 1 d . . . . .
H16A H 0.316974 0.838869 0.828084 0.104 Uiso 1 1 calc R U . . .
H16B H 0.369590 0.845092 0.909489 0.104 Uiso 1 1 calc R U . . .
C17 C 0.5092(8) 0.9036(5) 0.8577(4) 0.111(2) Uani 1 1 d . . . . .
H17A H 0.519523 0.896695 0.804629 0.167 Uiso 1 1 calc R U . . .
H17B H 0.578135 0.890646 0.879503 0.167 Uiso 1 1 calc R U . . .
H17C H 0.514037 0.973683 0.890668 0.167 Uiso 1 1 calc R U . . .
O2 O 0.0155(17) 0.0672(18) 0.8981(13) 0.126(6) Uani 0.4 1 d D U P B 1
C1A C -0.1455(16) 0.1109(15) 0.8505(15) 0.127(10) Uani 0.4 1 d D U P B 1
H1AA H -0.174032 0.122246 0.806703 0.191 Uiso 0.4 1 calc R U P B 1
H1AB H -0.135637 0.170408 0.899809 0.191 Uiso 0.4 1 calc R U P B 1
H1AC H -0.209864 0.048283 0.850532 0.191 Uiso 0.4 1 calc R U P B 1
C1B C -0.0193(17) 0.0984(16) 0.8419(13) 0.112(6) Uani 0.4 1 d D U P B 1
H1BA H -0.025418 0.045890 0.788600 0.134 Uiso 0.4 1 calc R U P B 1
H1BB H 0.048348 0.164747 0.848881 0.134 Uiso 0.4 1 calc R U P B 1
C1C C 0.1382(16) 0.0650(15) 0.8930(11) 0.099(5) Uani 0.4 1 d D U P B 1
H1C H 0.198656 0.103484 0.871204 0.119 Uiso 0.4 1 calc R U P B 1
C1D C 0.168(3) -0.002(3) 0.924(2) 0.113(8) Uani 0.4 1 d D U P B 1
H1DA H 0.145228 -0.071883 0.882170 0.170 Uiso 0.4 1 calc R U P B 1
H1DB H 0.118383 -0.006117 0.965959 0.170 Uiso 0.4 1 calc R U P B 1
H1DC H 0.260758 0.026801 0.945516 0.170 Uiso 0.4 1 calc R U P B 1
O3 O 0.0452(13) 0.0463(10) 0.9252(9) 0.102(4) Uani 0.4 1 d D U P C 2
C1E C -0.103(2) 0.1080(17) 0.8898(16) 0.126(8) Uani 0.4 1 d D U P C 2
H1EA H -0.122168 0.137066 0.855231 0.189 Uiso 0.4 1 calc R U P C 2
H1EB H -0.089466 0.157721 0.944411 0.189 Uiso 0.4 1 calc R U P C 2
H1EC H -0.175206 0.043738 0.880192 0.189 Uiso 0.4 1 calc R U P C 2
C1F C 0.020(3) 0.085(3) 0.8733(15) 0.126(7) Uani 0.4 1 d D U P C 2
H1FA H 0.006612 0.033960 0.818550 0.151 Uiso 0.4 1 calc R U P C 2
H1FB H 0.092963 0.149389 0.881425 0.151 Uiso 0.4 1 calc R U P C 2
C1G C 0.154(2) 0.019(2) 0.9123(16) 0.098(5) Uani 0.4 1 d D U P C 2
H1GA H 0.232217 0.081835 0.923109 0.118 Uiso 0.4 1 calc R U P C 2
H1GB H 0.142609 -0.030265 0.857131 0.118 Uiso 0.4 1 calc R U P C 2
C1H C 0.1705(17) -0.0291(14) 0.9665(10) 0.101(5) Uani 0.4 1 d D U P C 2
H1HA H 0.089752 -0.086470 0.959153 0.152 Uiso 0.4 1 calc R U P C 2
H1HB H 0.191857 0.023034 1.020877 0.152 Uiso 0.4 1 calc R U P C 2
H1HC H 0.240357 -0.054994 0.954203 0.152 Uiso 0.4 1 calc R U P C 2
F7 F -0.2402(12) 0.1363(11) 0.4216(8) 0.0794(5) Uani 0.25 1 d . . P A 2
F10 F -0.1594(13) 0.0401(11) 0.3168(8) 0.0794(5) Uani 0.25 1 d . . P A 2
F9 F -0.0750(12) 0.1650(11) 0.2910(8) 0.0794(5) Uani 0.25 1 d . . P A 2
F8 F -0.1744(13) 0.2625(12) 0.3952(9) 0.0794(5) Uani 0.25 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 30 0.2123
-2 -30 13 0.0429
3 30 -29 0.0898
-6 10 1 0.1237
7 -30 18 0.1175
-25 -30 12 0.1760
-1 30 -11 0.0604
1 3 -30 0.1754
23 30 -6 0.1236
3 -5 0 0.1720
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 113.29(3) . . ?
N1 Cu1 P2 118.65(8) . . ?
N1 Cu1 P1 115.66(8) . . ?
N2 Cu1 P2 112.22(8) . . ?
N2 Cu1 P1 112.36(9) . . ?
N2 Cu1 N1 80.27(12) . . ?
C38 P2 Cu1 115.32(11) . . ?
C38 P2 C45 103.37(16) . . ?
C51 P2 Cu1 116.57(12) . . ?
C51 P2 C38 102.12(16) . . ?
C51 P2 C45 103.05(16) . . ?
C45 P2 Cu1 114.56(11) . . ?
C18 P1 Cu1 118.38(11) . . ?
C18 P1 C30 103.69(15) . . ?
C18 P1 C24 102.19(15) . . ?
C30 P1 Cu1 114.69(11) . . ?
C30 P1 C24 104.78(16) . . ?
C24 P1 Cu1 111.54(11) . . ?
F1 P3 F4 179.42(18) . . ?
F1 P3 F3 92.9(2) . . ?
F1 P3 F2 87.30(19) . . ?
F1 P3 F7 90.4(5) . . ?
F1 P3 F8 87.4(5) . . ?
F4 P3 F3 86.99(19) . . ?
F4 P3 F2 92.13(19) . . ?
F4 P3 F7 90.0(5) . . ?
F4 P3 F8 93.1(5) . . ?
F6 P3 F1 92.7(2) . . ?
F6 P3 F4 87.9(2) . . ?
F6 P3 F3 90.9(2) . . ?
F6 P3 F2 177.4(2) . . ?
F2 P3 F3 86.5(2) . . ?
F5 P3 F1 88.1(2) . . ?
F5 P3 F4 92.0(2) . . ?
F5 P3 F6 89.6(2) . . ?
F5 P3 F3 178.9(2) . . ?
F5 P3 F2 93.0(2) . . ?
F10 P3 F1 95.8(5) . . ?
F10 P3 F4 83.7(5) . . ?
F10 P3 F7 92.9(7) . . ?
F10 P3 F8 171.0(7) . . ?
F9 P3 F1 86.7(5) . . ?
F9 P3 F4 92.8(5) . . ?
F9 P3 F7 175.0(7) . . ?
F9 P3 F10 83.4(7) . . ?
F9 P3 F8 105.2(7) . . ?
F8 P3 F7 78.7(7) . . ?
C44 O1 C37 115.8(2) . . ?
C5 N1 Cu1 112.9(2) . . ?
C1 N1 Cu1 127.4(2) . . ?
C1 N1 C5 119.6(3) . . ?
C6 N2 Cu1 114.5(2) . . ?
C10 N2 Cu1 126.5(2) . . ?
C10 N2 C6 119.0(3) . . ?
O1 C37 C38 114.8(3) . . ?
C36 C37 O1 120.7(3) . . ?
C36 C37 C38 124.5(3) . . ?
C19 C18 P1 121.5(3) . . ?
C23 C18 P1 119.7(3) . . ?
C23 C18 C19 118.8(3) . . ?
C37 C38 P2 117.2(3) . . ?
C39 C38 P2 125.6(3) . . ?
C39 C38 C37 117.2(3) . . ?
O1 C44 C30 114.5(3) . . ?
C34 C44 O1 120.8(3) . . ?
C34 C44 C30 124.7(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C37 C36 C41 116.3(3) . . ?
C37 C36 C35 119.2(3) . . ?
C41 C36 C35 124.3(3) . . ?
C44 C30 P1 117.1(2) . . ?
C31 C30 P1 126.1(3) . . ?
C31 C30 C44 116.6(3) . . ?
C52 C51 P2 122.9(3) . . ?
C56 C51 P2 118.9(3) . . ?
C56 C51 C52 118.2(3) . . ?
C44 C34 C35 119.3(3) . . ?
C44 C34 C33 116.4(3) . . ?
C33 C34 C35 124.2(3) . . ?
C25 C24 P1 117.4(3) . . ?
C29 C24 P1 124.0(3) . . ?
C29 C24 C25 118.5(3) . . ?
C46 C45 P2 122.6(3) . . ?
C50 C45 P2 118.7(3) . . ?
C50 C45 C46 118.6(3) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C36 C35 C34 108.3(3) . . ?
C36 C35 C42 110.8(3) . . ?
C36 C35 C43 108.6(3) . . ?
C34 C35 C42 111.2(3) . . ?
C34 C35 C43 108.1(3) . . ?
C43 C35 C42 109.7(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
N1 C5 C6 116.0(3) . . ?
N1 C5 C4 121.1(4) . . ?
C4 C5 C6 122.9(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
N2 C6 C5 116.3(3) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 122.8(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C41 C40 H40 119.5 . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.1(4) . . ?
C9 C10 H10 118.4 . . ?
N1 C1 C11 116.8(3) . . ?
N1 C1 C2 120.8(4) . . ?
C2 C1 C11 122.3(4) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C1 C11 H11A 107.8 . . ?
C1 C11 H11B 107.8 . . ?
C1 C11 C12 117.9(3) . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53 119.6 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9 121.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C50 H50 119.5 . . ?
C45 C50 C49 120.9(4) . . ?
C49 C50 H50 119.5 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C11 C12 C13 115.4(3) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(4) . . ?
C55 C54 H54 120.0 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C13 H13 108.5 . . ?
C14 C13 C12 112.1(4) . . ?
C14 C13 H13 108.5 . . ?
C16 C13 C12 111.3(4) . . ?
C16 C13 H13 108.5 . . ?
C16 C13 C14 107.9(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.1(5) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 108.3 . . ?
C13 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 C13 116.1(6) . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1C O2 C1B 109.2(17) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
O2 C1B C1A 110.7(16) . . ?
O2 C1B H1BA 109.5 . . ?
O2 C1B H1BB 109.5 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
H1BA C1B H1BB 108.1 . . ?
O2 C1C H1C 122.5 . . ?
O2 C1C C1D 115.1(17) . . ?
C1D C1C H1C 122.5 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1F O3 C1G 111.5(16) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1F C1E H1EA 109.5 . . ?
C1F C1E H1EB 109.5 . . ?
C1F C1E H1EC 109.5 . . ?
O3 C1F C1E 107.5(15) . . ?
O3 C1F H1FA 110.2 . . ?
O3 C1F H1FB 110.2 . . ?
C1E C1F H1FA 110.2 . . ?
C1E C1F H1FB 110.2 . . ?
H1FA C1F H1FB 108.5 . . ?
O3 C1G H1GA 110.0 . . ?
O3 C1G H1GB 110.0 . . ?
O3 C1G C1H 108.5(14) . . ?
H1GA C1G H1GB 108.4 . . ?
C1H C1G H1GA 110.0 . . ?
C1H C1G H1GB 110.0 . . ?
C1G C1H H1HA 109.5 . . ?
C1G C1H H1HB 109.5 . . ?
C1G C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
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 P2 2.2714(9) . ?
Cu1 P1 2.2676(9) . ?
Cu1 N1 2.092(3) . ?
Cu1 N2 2.061(3) . ?
P2 C38 1.831(4) . ?
P2 C51 1.830(4) . ?
P2 C45 1.833(4) . ?
P1 C18 1.818(4) . ?
P1 C30 1.822(4) . ?
P1 C24 1.825(3) . ?
P3 F1 1.586(3) . ?
P3 F4 1.589(3) . ?
P3 F6 1.585(5) . ?
P3 F3 1.609(4) . ?
P3 F2 1.590(4) . ?
P3 F5 1.557(4) . ?
P3 F7 1.664(13) . ?
P3 F10 1.582(13) . ?
P3 F9 1.525(13) . ?
P3 F8 1.603(16) . ?
O1 C37 1.387(4) . ?
O1 C44 1.386(4) . ?
N1 C5 1.366(5) . ?
N1 C1 1.345(5) . ?
N2 C6 1.347(5) . ?
N2 C10 1.338(5) . ?
C37 C38 1.400(5) . ?
C37 C36 1.380(5) . ?
C18 C19 1.406(5) . ?
C18 C23 1.388(5) . ?
C38 C39 1.390(5) . ?
C44 C30 1.404(5) . ?
C44 C34 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(5) . ?
C36 C41 1.393(5) . ?
C36 C35 1.529(5) . ?
C30 C31 1.398(5) . ?
C51 C52 1.401(5) . ?
C51 C56 1.389(5) . ?
C34 C35 1.529(5) . ?
C34 C33 1.406(5) . ?
C24 C25 1.396(5) . ?
C24 C29 1.393(5) . ?
C45 C46 1.396(5) . ?
C45 C50 1.381(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.390(5) . ?
C35 C42 1.535(5) . ?
C35 C43 1.531(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(5) . ?
C5 C6 1.482(5) . ?
C5 C4 1.381(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(5) . ?
C6 C7 1.392(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(5) . ?
C40 H40 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.390(6) . ?
C1 C11 1.505(6) . ?
C1 C2 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.392(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(6) . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.372(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(6) . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.390(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.544(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.386(6) . ?
C3 H3 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.378(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.533(7) . ?
C13 C16 1.528(7) . ?
C49 H49 0.9500 . ?
C55 H55 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.532(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.450(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O2 C1B 1.423(14) . ?
O2 C1C 1.386(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.487(14) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.491(14) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
O3 C1F 1.404(15) . ?
O3 C1G 1.406(14) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C1F 1.527(15) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.521(15) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
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 P2 C38 C37 -44.1(3) . . . . ?
Cu1 P2 C38 C39 134.3(3) . . . . ?
Cu1 P2 C51 C52 122.5(3) . . . . ?
Cu1 P2 C51 C56 -57.3(3) . . . . ?
Cu1 P2 C45 C46 158.2(3) . . . . ?
Cu1 P2 C45 C50 -21.5(4) . . . . ?
Cu1 P1 C18 C19 -164.6(2) . . . . ?
Cu1 P1 C18 C23 14.2(3) . . . . ?
Cu1 P1 C30 C44 45.9(3) . . . . ?
Cu1 P1 C30 C31 -129.0(3) . . . . ?
Cu1 P1 C24 C25 69.8(3) . . . . ?
Cu1 P1 C24 C29 -106.3(3) . . . . ?
Cu1 N1 C5 C6 0.6(4) . . . . ?
Cu1 N1 C5 C4 -179.1(3) . . . . ?
Cu1 N1 C1 C11 0.3(5) . . . . ?
Cu1 N1 C1 C2 177.4(3) . . . . ?
Cu1 N2 C6 C5 -0.8(4) . . . . ?
Cu1 N2 C6 C7 179.8(3) . . . . ?
Cu1 N2 C10 C9 178.8(3) . . . . ?
P2 C38 C39 C40 -177.6(3) . . . . ?
P2 C51 C52 C53 179.8(3) . . . . ?
P2 C51 C56 C55 179.7(3) . . . . ?
P2 C45 C46 C47 -180.0(3) . . . . ?
P2 C45 C50 C49 -179.9(4) . . . . ?
P1 C18 C19 C20 179.6(3) . . . . ?
P1 C18 C23 C22 -179.0(3) . . . . ?
P1 C30 C31 C32 175.2(3) . . . . ?
P1 C24 C25 C26 -176.5(3) . . . . ?
P1 C24 C29 C28 174.8(3) . . . . ?
O1 C37 C38 P2 -5.9(4) . . . . ?
O1 C37 C38 C39 175.5(3) . . . . ?
O1 C37 C36 C41 -175.2(3) . . . . ?
O1 C37 C36 C35 1.3(5) . . . . ?
O1 C44 C30 P1 5.6(4) . . . . ?
O1 C44 C30 C31 -179.0(3) . . . . ?
O1 C44 C34 C35 1.9(5) . . . . ?
O1 C44 C34 C33 178.4(3) . . . . ?
N1 C5 C6 N2 0.1(5) . . . . ?
N1 C5 C6 C7 179.5(3) . . . . ?
N1 C5 C4 C3 0.8(6) . . . . ?
N1 C1 C11 C12 -147.1(3) . . . . ?
N1 C1 C2 C3 1.9(6) . . . . ?
N2 C6 C7 C8 1.9(6) . . . . ?
N2 C10 C9 C8 0.8(6) . . . . ?
C37 O1 C44 C30 -148.6(3) . . . . ?
C37 O1 C44 C34 31.5(4) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C37 C36 C41 C40 -1.6(5) . . . . ?
C37 C36 C35 C34 28.9(4) . . . . ?
C37 C36 C35 C42 151.1(4) . . . . ?
C37 C36 C35 C43 -88.3(4) . . . . ?
C18 P1 C30 C44 176.5(3) . . . . ?
C18 P1 C30 C31 1.6(3) . . . . ?
C18 P1 C24 C25 -57.6(3) . . . . ?
C18 P1 C24 C29 126.2(3) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C18 C23 C22 C21 -0.2(5) . . . . ?
C38 P2 C51 C52 -4.2(3) . . . . ?
C38 P2 C51 C56 176.1(3) . . . . ?
C38 P2 C45 C46 -75.5(3) . . . . ?
C38 P2 C45 C50 104.8(3) . . . . ?
C38 C37 C36 C41 3.9(5) . . . . ?
C38 C37 C36 C35 -179.7(3) . . . . ?
C38 C39 C40 C41 1.2(6) . . . . ?
C44 O1 C37 C38 147.6(3) . . . . ?
C44 O1 C37 C36 -33.2(4) . . . . ?
C44 C30 C31 C32 0.3(5) . . . . ?
C44 C34 C35 C36 -30.5(4) . . . . ?
C44 C34 C35 C42 -152.6(3) . . . . ?
C44 C34 C35 C43 87.0(4) . . . . ?
C44 C34 C33 C32 1.0(6) . . . . ?
C19 C18 C23 C22 -0.2(5) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C23 C18 C19 C20 0.8(5) . . . . ?
C23 C22 C21 C20 -0.1(6) . . . . ?
C36 C37 C38 P2 175.0(3) . . . . ?
C36 C37 C38 C39 -3.6(5) . . . . ?
C36 C41 C40 C39 -0.9(6) . . . . ?
C30 P1 C18 C19 67.1(3) . . . . ?
C30 P1 C18 C23 -114.1(3) . . . . ?
C30 P1 C24 C25 -165.5(3) . . . . ?
C30 P1 C24 C29 18.3(3) . . . . ?
C30 C44 C34 C35 -177.9(3) . . . . ?
C30 C44 C34 C33 -1.4(5) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C51 P2 C38 C37 83.3(3) . . . . ?
C51 P2 C38 C39 -98.2(3) . . . . ?
C51 P2 C45 C46 30.6(4) . . . . ?
C51 P2 C45 C50 -149.2(3) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C51 C56 C55 C54 0.5(7) . . . . ?
C34 C44 C30 P1 -174.6(3) . . . . ?
C34 C44 C30 C31 0.8(5) . . . . ?
C34 C33 C32 C31 0.0(6) . . . . ?
C24 P1 C18 C19 -41.7(3) . . . . ?
C24 P1 C18 C23 137.1(3) . . . . ?
C24 P1 C30 C44 -76.7(3) . . . . ?
C24 P1 C30 C31 108.4(3) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C24 C29 C28 C27 1.5(6) . . . . ?
C45 P2 C38 C37 -169.9(3) . . . . ?
C45 P2 C38 C39 8.5(3) . . . . ?
C45 P2 C51 C52 -111.2(3) . . . . ?
C45 P2 C51 C56 69.0(3) . . . . ?
C45 C46 C47 C48 -0.6(7) . . . . ?
C45 C50 C49 C48 0.3(8) . . . . ?
C41 C36 C35 C34 -155.0(3) . . . . ?
C41 C36 C35 C42 -32.8(5) . . . . ?
C41 C36 C35 C43 87.9(5) . . . . ?
C35 C36 C41 C40 -177.8(3) . . . . ?
C35 C34 C33 C32 177.2(4) . . . . ?
C5 N1 C1 C11 -177.9(3) . . . . ?
C5 N1 C1 C2 -0.8(5) . . . . ?
C5 C6 C7 C8 -177.5(4) . . . . ?
C5 C4 C3 C2 0.3(7) . . . . ?
C52 C51 C56 C55 -0.1(6) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
C46 C45 C50 C49 0.4(7) . . . . ?
C46 C47 C48 C49 1.4(7) . . . . ?
C6 N2 C10 C9 -1.1(6) . . . . ?
C6 C5 C4 C3 -178.8(4) . . . . ?
C25 C24 C29 C28 -1.2(5) . . . . ?
C10 N2 C6 C5 179.2(3) . . . . ?
C10 N2 C6 C7 -0.2(5) . . . . ?
C10 C9 C8 C7 0.9(6) . . . . ?
C1 N1 C5 C6 179.1(3) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
C1 C11 C12 C13 81.2(5) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C29 C24 C25 C26 -0.2(6) . . . . ?
C29 C28 C27 C26 -0.3(6) . . . . ?
C11 C1 C2 C3 178.9(4) . . . . ?
C11 C12 C13 C14 -53.0(5) . . . . ?
C11 C12 C13 C16 -173.9(4) . . . . ?
C33 C34 C35 C36 153.3(3) . . . . ?
C33 C34 C35 C42 31.3(5) . . . . ?
C33 C34 C35 C43 -89.2(4) . . . . ?
C28 C27 C26 C25 -1.1(6) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C9 C8 C7 C6 -2.2(6) . . . . ?
C4 C5 C6 N2 179.7(3) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C2 C1 C11 C12 35.8(5) . . . . ?
C47 C48 C49 C50 -1.2(8) . . . . ?
C50 C45 C46 C47 -0.2(6) . . . . ?
C12 C13 C14 C15 179.5(4) . . . . ?
C12 C13 C16 C17 -59.2(7) . . . . ?
C56 C51 C52 C53 -0.4(5) . . . . ?
C14 C13 C16 C17 177.4(5) . . . . ?
C16 C13 C14 C15 -57.7(6) . . . . ?
C1B O2 C1C C1D -158(3) . . . . ?
C1C O2 C1B C1A -174.9(17) . . . . ?
C1F O3 C1G C1H -176(2) . . . . ?
C1G O3 C1F C1E 178(2) . . . . ?
