#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:37:47 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715282.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_7715282
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
'C54 H42 Cu N2 O P2, F6 P, 0.75(C4 H10 O), 0.4(C H2 Cl2)'
_chemical_formula_sum            'C57.4 H50.3 Cl0.8 Cu F6 N2 O1.75 P3'
_chemical_formula_weight         1094.90
_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   mixed
_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                99.235(2)
_cell_angle_beta                 93.135(2)
_cell_angle_gamma                106.725(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9285(3)
_cell_length_b                   14.8219(4)
_cell_length_c                   19.2356(6)
_cell_measurement_reflns_used    92689
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.63
_cell_measurement_theta_min      2.34
_cell_volume                     2660.53(14)
_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  (Sheldrick, 2015)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.966
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42511
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.152
_diffrn_reflns_theta_min         3.168
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.1212
_exptl_absorpt_correction_T_min  0.0843
_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    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             1129
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9771
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0763
_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)+(0.1361P)²+4.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9342
_reflns_number_total             9771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00276h2.cif
_cod_data_source_block           meme140_150k
_cod_depositor_comments
'Adding full bibliography for 7715280--7715292.cif.'
_cod_original_formula_sum        'C57.40 H50.30 Cl0.80 Cu F6 N2 O1.75 P3'
_cod_database_code               7715282
_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   0.570
_shelx_estimated_absorpt_t_min   0.494
_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
 Cl1-C59
 1.78 with sigma of 0.02
 Cl2-C59
 1.77 with sigma of 0.02
 Cl1-C59 = Cl2-C59
 1.771 with sigma of 0.01
 Cl1-Cl2
 2.916 with sigma of 0.03
 C1C-C1D
 1.5 with sigma of 0.02
 O3-C1C
 1.42 with sigma of 0.02
 C1A-C1B
 1.48 with sigma of 0.02
 O3-C1B
 1.41 with sigma of 0.02
 C1B-C1C
 2.3 with sigma of 0.005
 Cl1-Cl2
 2.92 with sigma of 0.04
 O3-C1A = O3-C1D
 2.37 with sigma of 0.04
 O2-C55 \\sim O2-C57
 with sigma of 0.02
 C56-C55 \\sim C58-C57
 with sigma of 0.02
 C1A-O3 \\sim O3-C1D
 with sigma of 0.04
 C1A-C1B \\sim C1C-C1D
 with sigma of 0.02
 O3-C1B \\sim O3-C1C
 with sigma of 0.02
 C1B-C1A \\sim C1D-C1C
 with sigma of 0.02
 O3-C1C \\sim O2-C55 \\sim O2-C57 \\sim O3-C1B
 with sigma of 0.02
 C1B-C1A \\sim C58-C57 \\sim C56-C55 \\sim C1D-C1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C59: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O3 \\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
Uiso(C56) = Uiso(C55) = Uiso(C57) = Uiso(C58)
Uiso(Cl2) = Uiso(Cl1)
Uanis(F7) = Uanis(F2) = Uanis(F8) = Uanis(F6) = Uanis(F9) = Uanis(F3) =
Uanis(F10) = Uanis(F5)
Uiso(C1A) = Uiso(C1B) = Uiso(C1C) = Uiso(C1D)
4. Rigid body (RIGU) restrains
 Cl1, Cl2, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F6(0.5) F3(0.5) F2(0.5) F5(0.5) C58(0.5) H58A(0.5) H58B(0.5)
 H58C(0.5) O2(0.5) C55(0.5) H55A(0.5) H55B(0.5) C57(0.5) H57A(0.5) H57B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) Cl1(0.4) Cl2(0.4) C59(0.4) H59A(0.4)
 H59B(0.4) F7(0.5) F10(0.5) F8(0.5) F9(0.5) O3(0.25) C1A(0.25) H1AA(0.25)
 H1AB(0.25) H1AC(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) C1C(0.25) H1CA(0.25)
 H1CB(0.25) C1D(0.25) H1DA(0.25) H1DB(0.25) H1DC(0.25)
6.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB,H1DC)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B)
6.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C10(H10), C50(H50), C48(H48), C9(H9), C7(H7), C42(H42), C39(H39),
 C54(H54), C20(H20), C35(H35), C45(H45), C26(H26), C41(H41), C24(H24), C53(H53),
  C51(H51), C30(H30), C47(H47), C4(H4), C40(H40), C46(H46), C8(H8), C32(H32),
 C21(H21), C34(H34), C22(H22), C52(H52), C2(H2), C27(H27), C33(H33), C23(H23),
 C14(H14), C3(H3), C28(H28), C29(H29), C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C56(H56A,H56B,H56C)
;
_olex2_date_sample_submission    2021-07-15
_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 MEM140_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 0.64777(5) 0.62939(3) 0.30171(2) 0.03498(17) Uani 1 1 d . . . . .
P2 P 0.58556(9) 0.58019(6) 0.18375(4) 0.0352(2) Uani 1 1 d . . . . .
P1 P 0.88041(9) 0.65150(6) 0.33416(5) 0.0390(2) Uani 1 1 d . . . . .
P3 P 0.53797(13) 1.18283(7) 0.33779(6) 0.0563(3) Uani 1 1 d . . . . .
O1 O 0.8616(3) 0.71367(17) 0.19429(13) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.5771(3) 0.7403(2) 0.35507(15) 0.0404(6) Uani 1 1 d . . . . .
F1 F 0.6080(4) 1.2805(2) 0.39297(16) 0.0846(10) Uani 1 1 d . . . . .
N2 N 0.5156(3) 0.5540(2) 0.36647(15) 0.0384(6) Uani 1 1 d . . . . .
F4 F 0.4736(3) 1.0867(2) 0.2818(2) 0.0905(10) Uani 1 1 d . . . . .
F6 F 0.6868(10) 1.1888(6) 0.3012(4) 0.0763(6) Uani 0.5 1 d . . P A 1
F3 F 0.5010(8) 1.2394(5) 0.2837(5) 0.0763(6) Uani 0.5 1 d . . P A 1
C43 C 0.4438(4) 0.4683(2) 0.15275(19) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.4517(4) 0.6076(3) 0.40834(18) 0.0387(7) Uani 1 1 d . . . . .
C37 C 0.8633(4) 0.6277(3) 0.15381(18) 0.0401(7) Uani 1 1 d . . . . .
C38 C 0.7322(4) 0.5575(2) 0.13798(18) 0.0385(7) Uani 1 1 d . . . . .
C1 C 0.6141(5) 0.8331(3) 0.3487(2) 0.0492(9) Uani 1 1 d . . . . .
C36 C 0.9826(4) 0.7703(3) 0.2375(2) 0.0443(8) Uani 1 1 d . . . . .
C19 C 0.9270(4) 0.6773(3) 0.4301(2) 0.0449(8) Uani 1 1 d . . . . .
C44 C 0.3339(4) 0.4581(3) 0.1013(2) 0.0448(8) Uani 1 1 d . . . . .
H44 H 0.330241 0.511195 0.080154 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4847(4) 0.4608(3) 0.3688(2) 0.0433(8) Uani 1 1 d . . . . .
H10 H 0.530719 0.423451 0.339708 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9517(4) 0.5534(3) 0.30312(19) 0.0438(8) Uani 1 1 d . . . . .
C49 C 0.5297(4) 0.6630(2) 0.13736(19) 0.0400(7) Uani 1 1 d . . . . .
C50 C 0.5682(5) 0.6765(3) 0.0698(2) 0.0483(9) Uani 1 1 d . . . . .
H50 H 0.627920 0.643533 0.047468 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4878(4) 0.7105(3) 0.40354(18) 0.0422(8) Uani 1 1 d . . . . .
F2 F 0.6056(8) 1.1326(5) 0.3975(4) 0.0763(6) Uani 0.5 1 d . . P A 1
C31 C 1.0040(4) 0.7540(3) 0.3058(2) 0.0479(9) Uani 1 1 d . . . . .
C48 C 0.4472(5) 0.3881(3) 0.1819(2) 0.0491(9) Uani 1 1 d . . . . .
H48 H 0.521913 0.393659 0.216852 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3896(4) 0.4160(3) 0.4113(2) 0.0508(9) Uani 1 1 d . . . . .
H9 H 0.369489 0.349259 0.410965 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3559(4) 0.5666(3) 0.4529(2) 0.0460(8) Uani 1 1 d . . . . .
H7 H 0.312340 0.605237 0.482449 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9852(4) 0.6132(3) 0.1298(2) 0.0505(9) Uani 1 1 d . . . . .
H42 H 1.073635 0.661766 0.141502 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7198(5) 0.8641(3) 0.2974(2) 0.0506(9) Uani 1 1 d . . . . .
H11A H 0.701432 0.811758 0.255725 0.061 Uiso 1 1 calc R U . . .
H11B H 0.815716 0.873309 0.320357 0.061 Uiso 1 1 calc R U . . .
C39 C 0.7244(4) 0.4713(3) 0.0937(2) 0.0479(8) Uani 1 1 d . . . . .
H39 H 0.635590 0.423421 0.080669 0.057 Uiso 1 1 calc R U . . .
C54 C 0.4419(4) 0.7122(3) 0.1691(2) 0.0495(9) Uani 1 1 d . . . . .
H54 H 0.415372 0.703586 0.214829 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8696(5) 0.7401(3) 0.4709(2) 0.0522(9) Uani 1 1 d . . . . .
H20 H 0.806538 0.766967 0.448567 0.063 Uiso 1 1 calc R U . . .
F5 F 0.4067(7) 1.1780(5) 0.3781(4) 0.0763(6) Uani 0.5 1 d . . P A 1
C13 C 0.8248(6) 0.9831(3) 0.2205(3) 0.0650(12) Uani 1 1 d . . . . .
C35 C 1.0708(5) 0.8472(3) 0.2135(2) 0.0564(10) Uani 1 1 d . . . . .
H35 H 1.052666 0.856857 0.166657 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2295(5) 0.3707(3) 0.0806(2) 0.0546(10) Uani 1 1 d . . . . .
H45 H 0.154665 0.364845 0.045599 0.066 Uiso 1 1 calc R U . . .
C26 C 1.0938(4) 0.5680(4) 0.2934(2) 0.0548(10) Uani 1 1 d . . . . .
H26 H 1.157115 0.631327 0.302034 0.066 Uiso 1 1 calc R U . . .
C41 C 0.9744(5) 0.5249(4) 0.0876(2) 0.0584(11) Uani 1 1 d . . . . .
H41 H 1.057451 0.512504 0.071823 0.070 Uiso 1 1 calc R U . . .
C24 C 1.0169(4) 0.6367(4) 0.4643(2) 0.0565(10) Uani 1 1 d . . . . .
H24 H 1.055563 0.592185 0.437784 0.068 Uiso 1 1 calc R U . . .
C53 C 0.3930(5) 0.7734(3) 0.1344(3) 0.0610(11) Uani 1 1 d . . . . .
H53 H 0.332729 0.806346 0.156224 0.073 Uiso 1 1 calc R U . . .
C51 C 0.5183(6) 0.7385(3) 0.0356(2) 0.0600(11) Uani 1 1 d . . . . .
H51 H 0.544107 0.747463 -0.010219 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8612(4) 0.4603(3) 0.2905(2) 0.0515(9) Uani 1 1 d . . . . .
H30 H 0.764068 0.449271 0.297075 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3437(5) 0.3010(3) 0.1605(2) 0.0542(10) Uani 1 1 d . . . . .
H47 H 0.348124 0.247002 0.180293 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4344(6) 0.7726(3) 0.4464(2) 0.0603(11) Uani 1 1 d . . . . .
H4 H 0.375622 0.750889 0.481388 0.072 Uiso 1 1 calc R U . . .
C40 C 0.8455(5) 0.4552(3) 0.0686(2) 0.0601(11) Uani 1 1 d . . . . .
H40 H 0.839682 0.396476 0.038396 0.072 Uiso 1 1 calc R U . . .
C46 C 0.2327(5) 0.2928(3) 0.1098(3) 0.0591(11) Uani 1 1 d . . . . .
H46 H 0.159894 0.233606 0.095649 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3240(4) 0.4707(3) 0.4544(2) 0.0517(9) Uani 1 1 d . . . . .
H8 H 0.257992 0.442268 0.484419 0.062 Uiso 1 1 calc R U . . .
C32 C 1.1198(5) 0.8187(4) 0.3497(3) 0.0651(12) Uani 1 1 d . . . . .
H32 H 1.138264 0.810208 0.396821 0.078 Uiso 1 1 calc R U . . .
C21 C 0.9034(5) 0.7644(3) 0.5442(2) 0.0600(11) Uani 1 1 d . . . . .
H21 H 0.862955 0.807306 0.571474 0.072 Uiso 1 1 calc R U . . .
C34 C 1.1836(5) 0.9091(3) 0.2570(3) 0.0672(13) Uani 1 1 d . . . . .
H34 H 1.245028 0.961264 0.240392 0.081 Uiso 1 1 calc R U . . .
C22 C 0.9936(5) 0.7270(4) 0.5768(2) 0.0638(12) Uani 1 1 d . . . . .
H22 H 1.018801 0.745193 0.626539 0.077 Uiso 1 1 calc R U . . .
C52 C 0.4322(6) 0.7868(3) 0.0675(3) 0.0647(12) Uani 1 1 d . . . . .
H52 H 0.399390 0.829311 0.043940 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5580(7) 0.8974(3) 0.3897(3) 0.0705(14) Uani 1 1 d . . . . .
H2 H 0.582631 0.962593 0.384366 0.085 Uiso 1 1 calc R U . . .
C27 C 1.1434(5) 0.4917(4) 0.2715(2) 0.0649(13) Uani 1 1 d . . . . .
H27 H 1.240605 0.502491 0.265073 0.078 Uiso 1 1 calc R U . . .
C33 C 1.2084(6) 0.8959(4) 0.3249(3) 0.0748(15) Uani 1 1 d . . . . .
H33 H 1.286465 0.939522 0.355323 0.090 Uiso 1 1 calc R U . . .
C23 C 1.0490(5) 0.6622(4) 0.5373(2) 0.0673(13) Uani 1 1 d . . . . .
H23 H 1.109957 0.634721 0.560569 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7993(6) 0.9384(4) 0.1496(3) 0.0701(13) Uani 1 1 d . . . . .
H14 H 0.712677 0.889552 0.133173 0.084 Uiso 1 1 calc R U . . .
C12 C 0.7179(6) 0.9561(3) 0.2717(3) 0.0692(13) Uani 1 1 d . . . . .
H12A H 0.622383 0.947440 0.248470 0.083 Uiso 1 1 calc R U . . .
H12B H 0.737493 1.009072 0.312996 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9553(7) 1.0542(4) 0.2434(4) 0.0838(17) Uani 1 1 d . . . . .
C3 C 0.4667(7) 0.8653(4) 0.4379(3) 0.0748(15) Uani 1 1 d . . . . .
H3 H 0.426257 0.908007 0.465341 0.090 Uiso 1 1 calc R U . . .
C28 C 1.0518(6) 0.3990(4) 0.2589(3) 0.0701(14) Uani 1 1 d . . . . .
H28 H 1.086483 0.346483 0.243695 0.084 Uiso 1 1 calc R U . . .
C58 C 0.5597(10) 0.9339(8) -0.0891(6) 0.0605(11) Uiso 0.5 1 d D . P B 1
H58A H 0.619521 0.942757 -0.127812 0.091 Uiso 0.5 1 calc R U P B 1
H58B H 0.595111 0.898430 -0.057288 0.091 Uiso 0.5 1 calc R U P B 1
H58C H 0.561718 0.996636 -0.062612 0.091 Uiso 0.5 1 calc R U P B 1
O2 O 0.3238(6) 0.8734(4) -0.0616(3) 0.0538(13) Uiso 0.5 1 d D . P B 1
C29 C 0.9112(6) 0.3828(4) 0.2682(3) 0.0659(12) Uani 1 1 d . . . . .
H29 H 0.848529 0.319295 0.259596 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8976(8) 0.9640(5) 0.1031(3) 0.0900(19) Uani 1 1 d . . . . .
H15 H 0.876850 0.934296 0.054601 0.108 Uiso 1 1 calc R U . . .
C16 C 1.0260(9) 1.0323(5) 0.1262(4) 0.102(2) Uani 1 1 d . . . . .
H16 H 1.094136 1.047990 0.093739 0.123 Uiso 1 1 calc R U . . .
C17 C 1.0557(9) 1.0771(5) 0.1948(5) 0.108(2) Uani 1 1 d . . . . .
C55 C 0.1862(9) 0.8184(7) -0.0748(5) 0.0605(11) Uiso 0.5 1 d D . P B 1
H55A H 0.180315 0.750649 -0.092049 0.073 Uiso 0.5 1 calc R U P B 1
H55B H 0.136247 0.840479 -0.111470 0.073 Uiso 0.5 1 calc R U P B 1
C57 C 0.4008(9) 0.8749(7) -0.1210(5) 0.0605(11) Uiso 0.5 1 d D . P B 1
H57A H 0.364921 0.907233 -0.155804 0.073 Uiso 0.5 1 calc R U P B 1
H57B H 0.394707 0.809088 -0.144297 0.073 Uiso 0.5 1 calc R U P B 1
C56 C 0.1155(11) 0.8282(7) -0.0026(5) 0.0605(11) Uiso 0.5 1 d D . P B 1
H56A H 0.014201 0.793534 -0.011508 0.091 Uiso 0.5 1 calc R U P B 1
H56B H 0.128551 0.896057 0.015968 0.091 Uiso 0.5 1 calc R U P B 1
H56C H 0.160282 0.801067 0.032021 0.091 Uiso 0.5 1 calc R U P B 1
Cl1 Cl 1.1343(8) 0.9986(6) 0.5166(4) 0.1406(15) Uiso 0.4 1 d D U P C -1
Cl2 Cl 0.8423(8) 0.9827(6) 0.5087(4) 0.1406(15) Uiso 0.4 1 d D U P C -1
C59 C 0.9869(10) 0.9878(13) 0.4569(6) 0.087(4) Uiso 0.4 1 d D U P C -1
H59A H 0.966656 0.928803 0.420637 0.105 Uiso 0.4 1 calc R U P C -1
H59B H 1.004840 1.043670 0.432803 0.105 Uiso 0.4 1 calc R U P C -1
F7 F 0.5215(8) 1.1143(5) 0.3911(4) 0.0763(6) Uani 0.5 1 d . . P A 2
F10 F 0.3759(7) 1.1882(5) 0.3406(4) 0.0763(6) Uani 0.5 1 d . . P A 2
F8 F 0.6928(10) 1.1777(6) 0.3234(4) 0.0763(6) Uani 0.5 1 d . . P A 2
F9 F 0.5562(8) 1.2521(5) 0.2766(5) 0.0763(6) Uani 0.5 1 d . . P A 2
O3 O 0.3134(15) 0.8010(11) -0.1145(8) 0.081(4) Uiso 0.25 1 d D U P D 2
C1A C 0.525(2) 0.932(2) -0.1051(16) 0.094(4) Uiso 0.25 1 d D U P D 2
H1AA H 0.502573 0.914314 -0.156605 0.140 Uiso 0.25 1 d R U P D 2
H1AB H 0.544683 1.001924 -0.090925 0.140 Uiso 0.25 1 d R U P D 2
H1AC H 0.608773 0.914444 -0.090925 0.140 Uiso 0.25 1 d R U P D 2
C1B C 0.404(2) 0.8789(16) -0.0700(12) 0.094(4) Uiso 0.25 1 d D U P D 2
H1BA H 0.350748 0.924184 -0.054119 0.112 Uiso 0.25 1 d R U P D 2
H1BB H 0.440828 0.858194 -0.028329 0.112 Uiso 0.25 1 d R U P D 2
C1C C 0.1761(16) 0.7828(19) -0.1044(12) 0.094(4) Uiso 0.25 1 d D U P D 2
H1CA H 0.129617 0.807335 -0.140900 0.112 Uiso 0.25 1 d R U P D 2
H1CB H 0.134967 0.712325 -0.111080 0.112 Uiso 0.25 1 d R U P D 2
C1D C 0.141(3) 0.821(2) -0.0336(13) 0.094(4) Uiso 0.25 1 d D U P D 2
H1DA H 0.183478 0.797475 0.003822 0.140 Uiso 0.25 1 d R U P D 2
H1DB H 0.178178 0.891515 -0.025698 0.140 Uiso 0.25 1 d R U P D 2
H1DC H 0.037778 0.802705 -0.032618 0.140 Uiso 0.25 1 d R U P D 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'
Cl Cl 0.3639 0.7018 '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 0 15 0.0817
-1 -1 -30 0.0862
-6 30 -7 0.0797
7 -30 3 0.0782
15 4 -4 0.1051
-30 -1 4 0.1017
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
P2 Cu1 P1 113.34(4) . . ?
N1 Cu1 P2 118.58(8) . . ?
N1 Cu1 P1 111.94(9) . . ?
N2 Cu1 P2 115.99(9) . . ?
N2 Cu1 P1 112.69(9) . . ?
N2 Cu1 N1 80.35(12) . . ?
C43 P2 Cu1 118.53(12) . . ?
C38 P2 Cu1 111.52(12) . . ?
C38 P2 C43 102.03(16) . . ?
C49 P2 Cu1 116.25(12) . . ?
C49 P2 C43 102.14(17) . . ?
C49 P2 C38 104.52(16) . . ?
C19 P1 Cu1 113.58(12) . . ?
C19 P1 C31 102.44(18) . . ?
C25 P1 Cu1 117.45(13) . . ?
C25 P1 C19 103.92(18) . . ?
C25 P1 C31 102.57(18) . . ?
C31 P1 Cu1 115.04(14) . . ?
F1 P3 F6 93.0(3) . . ?
F1 P3 F2 84.5(3) . . ?
F1 P3 F10 95.0(3) . . ?
F1 P3 F8 89.1(3) . . ?
F1 P3 F9 85.4(3) . . ?
F4 P3 F1 178.0(2) . . ?
F4 P3 F6 85.0(3) . . ?
F4 P3 F2 95.4(3) . . ?
F4 P3 F10 86.8(3) . . ?
F4 P3 F8 89.0(3) . . ?
F4 P3 F9 93.7(3) . . ?
F6 P3 F2 84.8(3) . . ?
F3 P3 F1 90.0(3) . . ?
F3 P3 F4 89.7(3) . . ?
F3 P3 F6 87.8(3) . . ?
F3 P3 F2 170.6(4) . . ?
F3 P3 F5 96.3(4) . . ?
F5 P3 F1 84.2(3) . . ?
F5 P3 F4 97.8(3) . . ?
F5 P3 F6 175.0(4) . . ?
F5 P3 F2 90.8(4) . . ?
F7 P3 F1 97.4(3) . . ?
F7 P3 F4 83.4(3) . . ?
F7 P3 F10 93.2(4) . . ?
F7 P3 F8 93.1(4) . . ?
F7 P3 F9 176.9(4) . . ?
F10 P3 F9 87.9(3) . . ?
F8 P3 F10 172.0(4) . . ?
F8 P3 F9 85.5(3) . . ?
C36 O1 C37 119.0(3) . . ?
C1 N1 Cu1 128.4(3) . . ?
C1 N1 C5 119.1(3) . . ?
C5 N1 Cu1 112.5(2) . . ?
C6 N2 Cu1 113.8(2) . . ?
C10 N2 Cu1 127.6(2) . . ?
C10 N2 C6 118.6(3) . . ?
C44 C43 P2 123.6(3) . . ?
C44 C43 C48 118.3(3) . . ?
C48 C43 P2 118.1(3) . . ?
N2 C6 C5 116.8(3) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 122.5(3) . . ?
O1 C37 C38 115.1(3) . . ?
C42 C37 O1 122.5(3) . . ?
C42 C37 C38 122.4(4) . . ?
C37 C38 P2 117.3(3) . . ?
C37 C38 C39 118.2(3) . . ?
C39 C38 P2 124.2(3) . . ?
N1 C1 C11 117.2(3) . . ?
N1 C1 C2 120.5(4) . . ?
C2 C1 C11 122.2(4) . . ?
O1 C36 C31 119.0(3) . . ?
C35 C36 O1 118.6(4) . . ?
C35 C36 C31 122.0(4) . . ?
C20 C19 P1 118.0(3) . . ?
C20 C19 C24 118.6(4) . . ?
C24 C19 P1 123.4(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
N2 C10 H10 118.3 . . ?
N2 C10 C9 123.4(4) . . ?
C9 C10 H10 118.3 . . ?
C26 C25 P1 122.7(3) . . ?
C30 C25 P1 118.6(3) . . ?
C30 C25 C26 118.7(4) . . ?
C50 C49 P2 122.1(3) . . ?
C54 C49 P2 118.7(3) . . ?
C54 C49 C50 119.1(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.2 . . ?
N1 C5 C6 116.6(3) . . ?
N1 C5 C4 121.8(4) . . ?
C4 C5 C6 121.6(3) . . ?
C36 C31 P1 119.4(3) . . ?
C36 C31 C32 117.0(4) . . ?
C32 C31 P1 123.5(3) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.1(4) . . ?
C47 C48 H48 119.4 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.3(4) . . ?
C8 C9 H9 120.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C37 C42 H42 121.1 . . ?
C37 C42 C41 117.9(4) . . ?
C41 C42 H42 121.1 . . ?
C1 C11 H11A 108.6 . . ?
C1 C11 H11B 108.6 . . ?
C1 C11 C12 114.8(4) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.5(4) . . ?
C53 C54 H54 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 C18 118.1(5) . . ?
C18 C13 C12 120.5(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.4 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.7 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 H41 119.3 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C52 C53 H53 120.0 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C25 C30 H30 119.6 . . ?
C25 C30 C29 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.5 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 C11 112.4(4) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C18 C17 119.7(6) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C55 O2 C57 114.9(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.3(7) . . ?
O2 C55 H55A 110.1 . . ?
O2 C55 H55B 110.1 . . ?
O2 C55 C56 107.8(8) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
O2 C57 C58 104.2(7) . . ?
O2 C57 H57A 110.9 . . ?
O2 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl1 C59 Cl2 106.1(6) . . ?
Cl1 C59 H59A 110.5 . . ?
Cl1 C59 H59B 110.5 . . ?
Cl2 C59 H59A 110.5 . . ?
Cl2 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
C1C O3 C1B 115.6(11) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.2 . . ?
C1B C1A H1AB 111.2 . . ?
C1B C1A H1AC 108.0 . . ?
O3 C1B C1A 113.2(17) . . ?
O3 C1B H1BA 108.2 . . ?
O3 C1B H1BB 109.6 . . ?
C1A C1B H1BA 106.7 . . ?
C1A C1B H1BB 109.6 . . ?
H1BA C1B H1BB 109.5 . . ?
O3 C1C H1CA 108.1 . . ?
O3 C1C H1CB 107.2 . . ?
O3 C1C C1D 117.7(16) . . ?
H1CA C1C H1CB 109.5 . . ?
C1D C1C H1CA 108.4 . . ?
C1D C1C H1CB 105.7 . . ?
C1C C1D H1DA 110.6 . . ?
C1C C1D H1DB 107.8 . . ?
C1C C1D H1DC 110.0 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 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 2.2624(10) . ?
Cu1 P1 2.2744(10) . ?
Cu1 N1 2.110(3) . ?
Cu1 N2 2.075(3) . ?
P2 C43 1.826(4) . ?
P2 C38 1.826(4) . ?
P2 C49 1.817(4) . ?
P1 C19 1.828(4) . ?
P1 C25 1.825(4) . ?
P1 C31 1.838(4) . ?
P3 F1 1.598(3) . ?
P3 F4 1.583(3) . ?
P3 F6 1.657(10) . ?
P3 F3 1.527(9) . ?
P3 F2 1.674(7) . ?
P3 F5 1.543(7) . ?
P3 F7 1.539(7) . ?
P3 F10 1.637(7) . ?
P3 F8 1.598(10) . ?
P3 F9 1.665(8) . ?
O1 C37 1.387(4) . ?
O1 C36 1.387(5) . ?
N1 C1 1.345(5) . ?
N1 C5 1.359(5) . ?
N2 C6 1.351(5) . ?
N2 C10 1.335(5) . ?
C43 C44 1.390(5) . ?
C43 C48 1.401(5) . ?
C6 C5 1.482(5) . ?
C6 C7 1.390(5) . ?
C37 C38 1.394(5) . ?
C37 C42 1.380(5) . ?
C38 C39 1.397(5) . ?
C1 C11 1.506(6) . ?
C1 C2 1.398(6) . ?
C36 C31 1.389(6) . ?
C36 C35 1.385(5) . ?
C19 C20 1.389(6) . ?
C19 C24 1.401(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(5) . ?
C25 C26 1.392(5) . ?
C25 C30 1.387(6) . ?
C49 C50 1.403(5) . ?
C49 C54 1.394(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(6) . ?
C5 C4 1.376(6) . ?
C31 C32 1.398(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.397(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
C13 C14 1.392(7) . ?
C13 C12 1.500(7) . ?
C13 C18 1.409(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.363(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.380(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.391(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.394(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.396(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.356(7) . ?
C40 H40 0.9500 . ?
C46 H46 0.9500 . ?
C8 H8 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.397(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.370(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(8) . ?
C52 H52 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(8) . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.374(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 C17 1.411(10) . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.374(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.599(11) . ?
O2 C55 1.361(9) . ?
O2 C57 1.408(9) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.377(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.355(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.594(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl1 C59 1.763(8) . ?
Cl2 C59 1.783(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O3 C1B 1.370(11) . ?
O3 C1C 1.343(11) . ?
C1A H1AA 0.9798 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9799 . ?
C1A C1B 1.499(13) . ?
C1B H1BA 0.9898 . ?
C1B H1BB 0.9901 . ?
C1C H1CA 0.9901 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.493(13) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9799 . ?
C1D H1DC 0.9799 . ?
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 C43 C44 134.2(3) . . . . ?
Cu1 P2 C43 C48 -46.7(3) . . . . ?
Cu1 P2 C38 C37 -48.1(3) . . . . ?
Cu1 P2 C38 C39 125.6(3) . . . . ?
Cu1 P2 C49 C50 140.5(3) . . . . ?
Cu1 P2 C49 C54 -41.7(3) . . . . ?
Cu1 P1 C19 C20 -42.2(3) . . . . ?
Cu1 P1 C19 C24 137.6(3) . . . . ?
Cu1 P1 C25 C26 153.3(3) . . . . ?
Cu1 P1 C25 C30 -28.5(4) . . . . ?
Cu1 P1 C31 C36 -43.4(4) . . . . ?
Cu1 P1 C31 C32 135.7(4) . . . . ?
Cu1 N1 C1 C11 -0.2(6) . . . . ?
Cu1 N1 C1 C2 -178.8(4) . . . . ?
Cu1 N1 C5 C6 -2.4(4) . . . . ?
Cu1 N1 C5 C4 177.1(3) . . . . ?
Cu1 N2 C6 C5 -1.7(4) . . . . ?
Cu1 N2 C6 C7 177.7(3) . . . . ?
Cu1 N2 C10 C9 -176.5(3) . . . . ?
P2 C43 C44 C45 -179.8(3) . . . . ?
P2 C43 C48 C47 -179.6(3) . . . . ?
P2 C38 C39 C40 -171.2(3) . . . . ?
P2 C49 C50 C51 177.8(3) . . . . ?
P2 C49 C54 C53 -177.8(3) . . . . ?
P1 C19 C20 C21 -178.6(3) . . . . ?
P1 C19 C24 C23 178.5(4) . . . . ?
P1 C25 C26 C27 178.5(3) . . . . ?
P1 C25 C30 C29 -178.6(4) . . . . ?
P1 C31 C32 C33 -179.1(4) . . . . ?
O1 C37 C38 P2 -9.9(4) . . . . ?
O1 C37 C38 C39 176.0(3) . . . . ?
O1 C37 C42 C41 -178.2(4) . . . . ?
O1 C36 C31 P1 5.5(5) . . . . ?
O1 C36 C31 C32 -173.7(4) . . . . ?
O1 C36 C35 C34 174.2(4) . . . . ?
N1 C1 C11 C12 158.5(4) . . . . ?
N1 C1 C2 C3 1.4(8) . . . . ?
N1 C5 C4 C3 2.9(7) . . . . ?
N2 C6 C5 N1 2.9(5) . . . . ?
N2 C6 C5 C4 -176.7(4) . . . . ?
N2 C6 C7 C8 -0.6(6) . . . . ?
N2 C10 C9 C8 -0.8(6) . . . . ?
C43 P2 C38 C37 -175.6(3) . . . . ?
C43 P2 C38 C39 -1.9(3) . . . . ?
C43 P2 C49 C50 -88.9(3) . . . . ?
C43 P2 C49 C54 88.9(3) . . . . ?
C43 C44 C45 C46 -0.4(7) . . . . ?
C43 C48 C47 C46 -0.8(7) . . . . ?
C6 N2 C10 C9 0.7(6) . . . . ?
C6 C5 C4 C3 -177.6(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C37 O1 C36 C31 -87.4(4) . . . . ?
C37 O1 C36 C35 99.0(4) . . . . ?
C37 C38 C39 C40 2.4(6) . . . . ?
C37 C42 C41 C40 2.1(7) . . . . ?
C38 P2 C43 C44 -103.0(3) . . . . ?
C38 P2 C43 C48 76.2(3) . . . . ?
C38 P2 C49 C50 17.1(4) . . . . ?
C38 P2 C49 C54 -165.1(3) . . . . ?
C38 C37 C42 C41 0.6(6) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C1 N1 C5 C6 -179.7(3) . . . . ?
C1 N1 C5 C4 -0.1(6) . . . . ?
C1 C11 C12 C13 -179.7(4) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C36 O1 C37 C38 152.5(3) . . . . ?
C36 O1 C37 C42 -28.7(5) . . . . ?
C36 C31 C32 C33 0.0(8) . . . . ?
C36 C35 C34 C33 -1.0(8) . . . . ?
C19 P1 C25 C26 -80.4(3) . . . . ?
C19 P1 C25 C30 97.9(3) . . . . ?
C19 P1 C31 C36 -167.1(3) . . . . ?
C19 P1 C31 C32 12.0(5) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C19 C24 C23 C22 0.0(7) . . . . ?
C44 C43 C48 C47 -0.4(6) . . . . ?
C44 C45 C46 C47 -0.9(7) . . . . ?
C10 N2 C6 C5 -179.4(3) . . . . ?
C10 N2 C6 C7 0.0(5) . . . . ?
C10 C9 C8 C7 0.2(6) . . . . ?
C25 P1 C19 C20 -171.0(3) . . . . ?
C25 P1 C19 C24 8.8(4) . . . . ?
C25 P1 C31 C36 85.3(4) . . . . ?
C25 P1 C31 C32 -95.5(4) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C25 C30 C29 C28 0.1(7) . . . . ?
C49 P2 C43 C44 5.0(3) . . . . ?
C49 P2 C43 C48 -175.9(3) . . . . ?
C49 P2 C38 C37 78.3(3) . . . . ?
C49 P2 C38 C39 -108.0(3) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C49 C54 C53 C52 -0.4(7) . . . . ?
C50 C49 C54 C53 0.1(6) . . . . ?
C50 C51 C52 C53 -0.5(7) . . . . ?
C5 N1 C1 C11 176.5(4) . . . . ?
C5 N1 C1 C2 -2.0(6) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C5 C4 C3 C2 -3.5(9) . . . . ?
C31 P1 C19 C20 82.5(3) . . . . ?
C31 P1 C19 C24 -97.7(4) . . . . ?
C31 P1 C25 C26 26.0(4) . . . . ?
C31 P1 C25 C30 -155.7(3) . . . . ?
C31 C36 C35 C34 0.8(7) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C48 C43 C44 C45 1.1(6) . . . . ?
C48 C47 C46 C45 1.5(7) . . . . ?
C7 C6 C5 N1 -176.5(3) . . . . ?
C7 C6 C5 C4 4.0(6) . . . . ?
C42 C37 C38 P2 171.3(3) . . . . ?
C42 C37 C38 C39 -2.8(5) . . . . ?
C42 C41 C40 C39 -2.4(7) . . . . ?
C11 C1 C2 C3 -177.1(5) . . . . ?
C54 C49 C50 C51 0.0(6) . . . . ?
C54 C53 C52 C51 0.6(7) . . . . ?
C20 C19 C24 C23 -1.7(6) . . . . ?
C20 C21 C22 C23 -2.0(7) . . . . ?
C13 C14 C15 C16 2.3(9) . . . . ?
C13 C18 C17 C16 1.1(11) . . . . ?
C35 C36 C31 P1 178.9(3) . . . . ?
C35 C36 C31 C32 -0.3(6) . . . . ?
C35 C34 C33 C32 0.7(9) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C24 C19 C20 C21 1.6(6) . . . . ?
C30 C25 C26 C27 0.2(6) . . . . ?
C21 C22 C23 C24 1.9(8) . . . . ?
C2 C1 C11 C12 -23.0(7) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C14 C13 C12 C11 79.2(6) . . . . ?
C14 C13 C18 C17 -0.6(8) . . . . ?
C14 C15 C16 C17 -1.8(11) . . . . ?
C12 C13 C14 C15 179.7(5) . . . . ?
C12 C13 C18 C17 178.6(6) . . . . ?
C18 C13 C14 C15 -1.1(8) . . . . ?
C18 C13 C12 C11 -100.0(6) . . . . ?
C15 C16 C17 C18 0.0(12) . . . . ?
C55 O2 C57 C58 -173.9(8) . . . . ?
C57 O2 C55 C56 -178.1(7) . . . . ?
C1B O3 C1C C1D -22(3) . . . . ?
C1C O3 C1B C1A -144(3) . . . . ?
