#------------------------------------------------------------------------------
#$Date: 2020-12-06 15:07:15 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559279.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_1559279
loop_
_publ_author_name
'Li, Chenfei'
'Dickson, Robert'
'Rockstroh, Nils'
'Rabeah, Jabor'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Hünemörder, Paul'
'Spannenberg, Anke'
'Bühl, Michael'
'Mejía, Esteban'
'Zysman-Colman, Eli'
'Kamer, Paul C. J.'
_publ_section_title
;
 Ligand electronic fine-tuning and its repercussion on the photocatalytic
 activity and mechanistic pathways of the copper-photocatalysed aza-Henry
 reaction
;
_journal_issue                   22
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              7745
_journal_page_last               7756
_journal_paper_doi               10.1039/D0CY01221A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C58 H53 Cl3 Cu F6 N2 O5 P3'
_chemical_formula_weight         1234.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.354(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.7359(9)
_cell_length_b                   12.1275(2)
_cell_length_c                   27.9938(7)
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      1.75
_cell_volume                     11220.4(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            96521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.573
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         13528
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0432
_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)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9548
_reflns_number_total             13528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01221a2.cif
_cod_data_source_block           ks1482
_cod_depositor_comments
'Adding full bibliography for 1559279--1559280.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559279
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C58 C 0.04878(9) 0.2061(2) 0.48708(11) 0.0643(8) Uani 1 1 d D . . . .
H58A H 0.0751 0.2439 0.5063 0.077 Uiso 0.621(9) 1 calc R U P A 1
H58B H 0.0735 0.2358 0.5152 0.077 Uiso 0.379(9) 1 calc R U P A 2
Cl1 Cl 0.01319(4) 0.30934(8) 0.45881(4) 0.0896(3) Uani 1 1 d D . . . .
Cl2A Cl 0.03507(13) 0.1369(3) 0.53355(19) 0.0921(11) Uani 0.621(9) 1 d D U P A
1
Cl3A Cl 0.05703(19) 0.1153(4) 0.44393(17) 0.1102(13) Uani 0.621(9) 1 d D U P A
1
Cl2B Cl 0.02623(18) 0.1022(5) 0.5093(4) 0.1103(17) Uani 0.379(9) 1 d D U P A 2
Cl3B Cl 0.0597(3) 0.1546(5) 0.4351(3) 0.1035(16) Uani 0.379(9) 1 d D U P A 2
C1 C 0.20058(7) 0.9962(2) 0.26591(9) 0.0340(5) Uani 1 1 d . . . . .
C2 C 0.20543(7) 1.0962(2) 0.24329(9) 0.0406(5) Uani 1 1 d . . . . .
H2 H 0.2074 1.0955 0.2104 0.049 Uiso 1 1 calc R U . . .
C3 C 0.20736(8) 1.1929(2) 0.26801(10) 0.0419(5) Uani 1 1 d . . . . .
H3 H 0.2104 1.2602 0.2525 0.050 Uiso 1 1 calc R U . . .
C4 C 0.20484(7) 1.19322(19) 0.31706(9) 0.0359(5) Uani 1 1 d . . . . .
C5 C 0.20787(8) 1.2911(2) 0.34637(11) 0.0444(6) Uani 1 1 d . . . . .
H5 H 0.2121 1.3598 0.3329 0.053 Uiso 1 1 calc R U . . .
C6 C 0.20488(8) 1.2880(2) 0.39290(11) 0.0443(6) Uani 1 1 d . . . . .
H6 H 0.2072 1.3542 0.4119 0.053 Uiso 1 1 calc R U . . .
C7 C 0.19830(7) 1.18562(19) 0.41380(9) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.19387(8) 1.1777(2) 0.46149(10) 0.0429(6) Uani 1 1 d . . . . .
H8 H 0.1962 1.2416 0.4820 0.052 Uiso 1 1 calc R U . . .
C9 C 0.18626(8) 1.0780(2) 0.47796(9) 0.0403(5) Uani 1 1 d . . . . .
H9 H 0.1833 1.0723 0.5102 0.048 Uiso 1 1 calc R U . . .
C10 C 0.18270(6) 0.98347(19) 0.44764(8) 0.0319(4) Uani 1 1 d . . . . .
C11 C 0.19497(6) 1.08741(17) 0.38568(8) 0.0284(4) Uani 1 1 d . . . . .
C12 C 0.19879(6) 1.09084(18) 0.33670(8) 0.0290(4) Uani 1 1 d . . . . .
C13 C 0.20148(9) 0.8901(2) 0.23972(10) 0.0451(6) Uani 1 1 d . . . . .
H13A H 0.2278 0.8817 0.2367 0.068 Uiso 1 1 calc R U . . .
H13B H 0.1800 0.8898 0.2052 0.068 Uiso 1 1 calc R U . . .
H13C H 0.1973 0.8288 0.2600 0.068 Uiso 1 1 calc R U . . .
C14 C 0.17342(8) 0.8744(2) 0.46493(9) 0.0402(5) Uani 1 1 d . . . . .
H14A H 0.1444 0.8590 0.4477 0.060 Uiso 1 1 calc R U . . .
H14B H 0.1808 0.8754 0.5024 0.060 Uiso 1 1 calc R U . . .
H14C H 0.1889 0.8168 0.4560 0.060 Uiso 1 1 calc R U . . .
C15 C 0.14950(6) 0.62490(16) 0.40936(8) 0.0261(4) Uani 1 1 d . . . . .
C16 C 0.18886(6) 0.62304(16) 0.41069(8) 0.0267(4) Uani 1 1 d . . . . .
C17 C 0.21822(6) 0.57545(18) 0.45404(8) 0.0319(4) Uani 1 1 d . . . . .
H17 H 0.2455 0.5728 0.4568 0.038 Uiso 1 1 calc R U . . .
C18 C 0.20807(7) 0.53206(19) 0.49303(9) 0.0354(5) Uani 1 1 d . . . . .
H18 H 0.2284 0.4993 0.5222 0.042 Uiso 1 1 calc R U . . .
C19 C 0.16835(7) 0.53568(19) 0.49021(8) 0.0331(5) Uani 1 1 d . . . . .
H19 H 0.1619 0.5058 0.5175 0.040 Uiso 1 1 calc R U . . .
C20 C 0.13821(6) 0.58243(17) 0.44794(8) 0.0286(4) Uani 1 1 d . . . . .
C21 C 0.09343(6) 0.58566(18) 0.43923(8) 0.0299(4) Uani 1 1 d . . . . .
C22 C 0.07657(6) 0.69479(17) 0.41220(8) 0.0291(4) Uani 1 1 d . . . . .
C23 C 0.04694(7) 0.7587(2) 0.41962(9) 0.0358(5) Uani 1 1 d . . . . .
H23 H 0.0363 0.7367 0.4446 0.043 Uiso 1 1 calc R U . . .
C24 C 0.03270(8) 0.8536(2) 0.39126(10) 0.0415(5) Uani 1 1 d . . . . .
H24 H 0.0120 0.8951 0.3964 0.050 Uiso 1 1 calc R U . . .
C25 C 0.04810(7) 0.88946(19) 0.35534(9) 0.0359(5) Uani 1 1 d . . . . .
H25 H 0.0381 0.9553 0.3363 0.043 Uiso 1 1 calc R U . . .
C26 C 0.07818(6) 0.82888(18) 0.34720(8) 0.0286(4) Uani 1 1 d . . . . .
C27 C 0.09112(6) 0.73262(17) 0.37593(8) 0.0269(4) Uani 1 1 d . . . . .
C28 C 0.07210(7) 0.49107(19) 0.40204(10) 0.0387(5) Uani 1 1 d . . . . .
H28A H 0.0842 0.4205 0.4173 0.058 Uiso 1 1 calc R U . . .
H28B H 0.0753 0.5016 0.3691 0.058 Uiso 1 1 calc R U . . .
H28C H 0.0433 0.4910 0.3961 0.058 Uiso 1 1 calc R U . . .
C29 C 0.08618(7) 0.5728(2) 0.48895(9) 0.0380(5) Uani 1 1 d . . . . .
H29A H 0.0984 0.5037 0.5059 0.057 Uiso 1 1 calc R U . . .
H29B H 0.0570 0.5715 0.4811 0.057 Uiso 1 1 calc R U . . .
H29C H 0.0985 0.6349 0.5120 0.057 Uiso 1 1 calc R U . . .
C30 C 0.18001(6) 0.59484(17) 0.30540(8) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.14780(7) 0.52466(18) 0.29840(9) 0.0336(5) Uani 1 1 d . . . . .
H31 H 0.1354 0.5251 0.3230 0.040 Uiso 1 1 calc R U . . .
C32 C 0.13320(7) 0.4537(2) 0.25652(9) 0.0391(5) Uani 1 1 d . . . . .
H32 H 0.1109 0.4067 0.2523 0.047 Uiso 1 1 calc R U . . .
C33 C 0.15148(7) 0.4520(2) 0.22101(9) 0.0383(5) Uani 1 1 d . . . . .
C34 C 0.18348(7) 0.5216(2) 0.22672(9) 0.0373(5) Uani 1 1 d . . . . .
H34 H 0.1959 0.5206 0.2021 0.045 Uiso 1 1 calc R U . . .
C35 C 0.19741(7) 0.59264(19) 0.26832(8) 0.0326(4) Uani 1 1 d . . . . .
H35 H 0.2192 0.6410 0.2718 0.039 Uiso 1 1 calc R U . . .
C36 C 0.10801(11) 0.3083(3) 0.17343(15) 0.0747(11) Uani 1 1 d . . . . .
H36A H 0.1159 0.2605 0.2039 0.112 Uiso 1 1 calc R U . . .
H36B H 0.1026 0.2631 0.1425 0.112 Uiso 1 1 calc R U . . .
H36C H 0.0835 0.3493 0.1702 0.112 Uiso 1 1 calc R U . . .
C37 C 0.25328(6) 0.68453(17) 0.37762(8) 0.0277(4) Uani 1 1 d . . . . .
C38 C 0.27414(6) 0.58520(18) 0.38344(8) 0.0300(4) Uani 1 1 d . . . . .
H38 H 0.2594 0.5179 0.3767 0.036 Uiso 1 1 calc R U . . .
C39 C 0.31568(7) 0.5824(2) 0.39881(8) 0.0334(5) Uani 1 1 d . . . . .
H39 H 0.3295 0.5139 0.4029 0.040 Uiso 1 1 calc R U . . .
C40 C 0.33718(6) 0.6814(2) 0.40825(8) 0.0350(5) Uani 1 1 d . . . . .
C41 C 0.31670(7) 0.7814(2) 0.40073(9) 0.0373(5) Uani 1 1 d . . . . .
H41 H 0.3312 0.8488 0.4057 0.045 Uiso 1 1 calc R U . . .
C42 C 0.27538(6) 0.78230(18) 0.38606(9) 0.0327(4) Uani 1 1 d . . . . .
H42 H 0.2616 0.8509 0.3816 0.039 Uiso 1 1 calc R U . . .
C43 C 0.40056(8) 0.5897(3) 0.43665(16) 0.0684(9) Uani 1 1 d . . . . .
H43A H 0.3931 0.5463 0.4612 0.103 Uiso 1 1 calc R U . . .
H43B H 0.4295 0.6068 0.4519 0.103 Uiso 1 1 calc R U . . .
H43C H 0.3946 0.5472 0.4048 0.103 Uiso 1 1 calc R U . . .
C44 C 0.08241(6) 0.77440(18) 0.25026(8) 0.0303(4) Uani 1 1 d . . . . .
C45 C 0.04766(7) 0.7141(2) 0.24158(10) 0.0453(6) Uani 1 1 d . . . . .
H45 H 0.0342 0.7205 0.2649 0.054 Uiso 1 1 calc R U . . .
C46 C 0.03223(8) 0.6448(2) 0.19971(12) 0.0517(7) Uani 1 1 d . . . . .
H46 H 0.0081 0.6048 0.1940 0.062 Uiso 1 1 calc R U . . .
C47 C 0.05187(7) 0.6335(2) 0.16589(9) 0.0365(5) Uani 1 1 d . . . . .
C48 C 0.08646(8) 0.6915(2) 0.17405(10) 0.0461(6) Uani 1 1 d . . . . .
H48 H 0.1001 0.6841 0.1510 0.055 Uiso 1 1 calc R U . . .
C49 C 0.10148(8) 0.7612(2) 0.21636(10) 0.0468(6) Uani 1 1 d . . . . .
H49 H 0.1257 0.8010 0.2221 0.056 Uiso 1 1 calc R U . . .
C50 C 0.05419(11) 0.5490(3) 0.09053(12) 0.0654(9) Uani 1 1 d . . . . .
H50A H 0.0561 0.6208 0.0756 0.098 Uiso 1 1 calc R U . . .
H50B H 0.0387 0.4981 0.0629 0.098 Uiso 1 1 calc R U . . .
H50C H 0.0814 0.5193 0.1088 0.098 Uiso 1 1 calc R U . . .
C51 C 0.08145(6) 1.00100(19) 0.28001(9) 0.0324(4) Uani 1 1 d . . . . .
C52 C 0.09443(7) 1.09183(19) 0.31264(9) 0.0359(5) Uani 1 1 d . . . . .
H52 H 0.1137 1.0819 0.3468 0.043 Uiso 1 1 calc R U . . .
C53 C 0.07965(7) 1.1964(2) 0.29604(11) 0.0434(6) Uani 1 1 d . . . . .
H53 H 0.0889 1.2579 0.3185 0.052 Uiso 1 1 calc R U . . .
C54 C 0.05123(7) 1.2106(2) 0.24637(11) 0.0448(6) Uani 1 1 d . . . . .
C55 C 0.03789(8) 1.1218(2) 0.21349(10) 0.0480(6) Uani 1 1 d . . . . .
H55 H 0.0184 1.1319 0.1794 0.058 Uiso 1 1 calc R U . . .
C56 C 0.05317(7) 1.0177(2) 0.23058(10) 0.0422(6) Uani 1 1 d . . . . .
H56 H 0.0440 0.9565 0.2079 0.051 Uiso 1 1 calc R U . . .
C57 C 0.00725(10) 1.3353(3) 0.18442(16) 0.0794(12) Uani 1 1 d . . . . .
H57A H 0.0166 1.3127 0.1572 0.119 Uiso 1 1 calc R U . . .
H57B H 0.0003 1.4138 0.1805 0.119 Uiso 1 1 calc R U . . .
H57C H -0.0167 1.2920 0.1816 0.119 Uiso 1 1 calc R U . . .
Cu1 Cu 0.17343(2) 0.86747(2) 0.34444(2) 0.02605(7) Uani 1 1 d . . . . .
N1 N 0.19610(5) 0.99404(14) 0.31100(7) 0.0275(3) Uani 1 1 d . . . . .
N2 N 0.18701(5) 0.98802(14) 0.40249(6) 0.0274(3) Uani 1 1 d . . . . .
O1 O 0.12081(4) 0.67448(12) 0.36651(5) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.13997(6) 0.38390(17) 0.17881(7) 0.0542(5) Uani 1 1 d . . . . .
O3 O 0.37828(5) 0.68813(16) 0.42524(8) 0.0486(4) Uani 1 1 d . . . . .
O4 O 0.03448(6) 0.56165(16) 0.12566(7) 0.0491(4) Uani 1 1 d . . . . .
O5 O 0.03868(6) 1.31673(16) 0.23385(9) 0.0609(6) Uani 1 1 d . . . . .
P1 P 0.19869(2) 0.69379(4) 0.35861(2) 0.02571(11) Uani 1 1 d . . . . .
P2 P 0.10408(2) 0.86788(4) 0.30468(2) 0.02729(11) Uani 1 1 d . . . . .
P3 P 0.16831(2) 0.71757(6) 0.09113(3) 0.04492(16) Uani 1 1 d . . . . .
F1 F 0.19356(6) 0.82290(15) 0.08941(8) 0.0723(5) Uani 1 1 d . . . . .
F2 F 0.20201(6) 0.64243(17) 0.08357(9) 0.0782(6) Uani 1 1 d . . . . .
F3 F 0.14492(6) 0.7177(2) 0.03007(7) 0.0848(7) Uani 1 1 d . . . . .
F4 F 0.19201(8) 0.71267(18) 0.15130(7) 0.0826(6) Uani 1 1 d . . . . .
F5 F 0.14361(8) 0.6101(2) 0.09306(10) 0.0988(8) Uani 1 1 d . . . . .
F6 F 0.13498(7) 0.7925(2) 0.09894(11) 0.0989(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl2B C58 Cl1 109.0(3) . . ?
Cl3A C58 Cl1 115.2(2) . . ?
Cl2B C58 Cl3B 108.6(4) . . ?
Cl1 C58 Cl3B 103.4(3) . . ?
Cl3A C58 Cl2A 112.2(2) . . ?
Cl1 C58 Cl2A 108.42(17) . . ?
Cl3A C58 H58A 106.8 . . ?
Cl1 C58 H58A 106.8 . . ?
Cl2A C58 H58A 106.8 . . ?
Cl2B C58 H58B 111.8 . . ?
Cl1 C58 H58B 111.8 . . ?
Cl3B C58 H58B 111.8 . . ?
N1 C1 C2 121.5(2) . . ?
N1 C1 C13 118.9(2) . . ?
C2 C1 C13 119.6(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C12 C4 C3 117.0(2) . . ?
C12 C4 C5 120.0(2) . . ?
C3 C4 C5 123.0(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C11 117.2(2) . . ?
C8 C7 C6 122.9(2) . . ?
C11 C7 C6 119.9(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 121.6(2) . . ?
N2 C10 C14 117.78(19) . . ?
C9 C10 C14 120.7(2) . . ?
N2 C11 C7 122.7(2) . . ?
N2 C11 C12 117.76(18) . . ?
C7 C11 C12 119.6(2) . . ?
N1 C12 C4 123.0(2) . . ?
N1 C12 C11 117.95(19) . . ?
C4 C12 C11 119.0(2) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C20 119.79(18) . . ?
O1 C15 C16 115.96(17) . . ?
C20 C15 C16 124.24(18) . . ?
C17 C16 C15 116.66(19) . . ?
C17 C16 P1 125.27(16) . . ?
C15 C16 P1 117.84(15) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 117.11(19) . . ?
C19 C20 C21 125.17(19) . . ?
C15 C20 C21 117.65(18) . . ?
C29 C21 C20 112.68(17) . . ?
C29 C21 C22 111.71(19) . . ?
C20 C21 C22 107.06(16) . . ?
C29 C21 C28 109.26(19) . . ?
C20 C21 C28 107.94(18) . . ?
C22 C21 C28 108.01(17) . . ?
C27 C22 C23 116.44(19) . . ?
C27 C22 C21 117.56(19) . . ?
C23 C22 C21 125.97(19) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.1(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 117.1(2) . . ?
C25 C26 P2 125.80(17) . . ?
C27 C26 P2 117.02(16) . . ?
O1 C27 C22 120.11(18) . . ?
O1 C27 C26 115.35(18) . . ?
C22 C27 C26 124.54(19) . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.6(2) . . ?
C31 C30 P1 123.00(17) . . ?
C35 C30 P1 119.29(16) . . ?
C30 C31 C32 121.8(2) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
O2 C33 C34 115.6(2) . . ?
O2 C33 C32 124.0(2) . . ?
C34 C33 C32 120.3(2) . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C30 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.17(19) . . ?
C38 C37 P1 123.65(16) . . ?
C42 C37 P1 118.17(16) . . ?
C39 C38 C37 121.5(2) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 119.1(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
O3 C40 C41 115.8(2) . . ?
O3 C40 C39 124.1(2) . . ?
C41 C40 C39 120.1(2) . . ?
C42 C41 C40 119.7(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 121.3(2) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
O3 C43 H43A 109.5 . . ?
O3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 117.8(2) . . ?
C49 C44 P2 119.15(17) . . ?
C45 C44 P2 123.06(18) . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 O4 124.3(2) . . ?
C48 C47 C46 119.9(2) . . ?
O4 C47 C46 115.8(2) . . ?
C47 C48 C49 119.3(2) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C44 C49 C48 122.0(2) . . ?
C44 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 118.3(2) . . ?
C56 C51 P2 124.02(19) . . ?
C52 C51 P2 117.61(16) . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 119.4(2) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
O5 C54 C55 124.7(2) . . ?
O5 C54 C53 114.7(3) . . ?
C55 C54 C53 120.6(2) . . ?
C54 C55 C56 119.4(2) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 121.4(2) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N2 Cu1 N1 79.78(7) . . ?
N2 Cu1 P1 123.50(5) . . ?
N1 Cu1 P1 123.96(5) . . ?
N2 Cu1 P2 105.20(5) . . ?
N1 Cu1 P2 107.96(5) . . ?
P1 Cu1 P2 111.78(2) . . ?
C1 N1 C12 118.33(19) . . ?
C1 N1 Cu1 129.68(15) . . ?
C12 N1 Cu1 110.76(14) . . ?
C10 N2 C11 118.64(18) . . ?
C10 N2 Cu1 129.01(15) . . ?
C11 N2 Cu1 111.43(13) . . ?
C27 O1 C15 115.23(15) . . ?
C33 O2 C36 116.4(2) . . ?
C40 O3 C43 118.1(2) . . ?
C47 O4 C50 116.6(2) . . ?
C54 O5 C57 117.2(3) . . ?
C37 P1 C30 102.47(10) . . ?
C37 P1 C16 104.26(9) . . ?
C30 P1 C16 102.66(9) . . ?
C37 P1 Cu1 114.82(7) . . ?
C30 P1 Cu1 117.99(7) . . ?
C16 P1 Cu1 112.93(7) . . ?
C44 P2 C51 104.41(10) . . ?
C44 P2 C26 102.99(10) . . ?
C51 P2 C26 102.41(10) . . ?
C44 P2 Cu1 116.19(7) . . ?
C51 P2 Cu1 115.30(7) . . ?
C26 P2 Cu1 113.85(7) . . ?
F4 P3 F1 88.96(12) . . ?
F4 P3 F6 90.05(14) . . ?
F1 P3 F6 90.50(13) . . ?
F4 P3 F5 90.71(13) . . ?
F1 P3 F5 178.92(14) . . ?
F6 P3 F5 90.54(15) . . ?
F4 P3 F2 89.66(13) . . ?
F1 P3 F2 89.36(12) . . ?
F6 P3 F2 179.68(16) . . ?
F5 P3 F2 89.60(14) . . ?
F4 P3 F3 177.72(14) . . ?
F1 P3 F3 92.26(13) . . ?
F6 P3 F3 91.87(14) . . ?
F5 P3 F3 88.03(13) . . ?
F2 P3 F3 88.42(12) . . ?
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
C58 Cl2B 1.733(4) . ?
C58 Cl3A 1.740(3) . ?
C58 Cl1 1.745(2) . ?
C58 Cl3B 1.758(4) . ?
C58 Cl2A 1.767(3) . ?
C58 H58A 1.0000 . ?
C58 H58B 1.0000 . ?
C1 N1 1.332(3) . ?
C1 C2 1.409(3) . ?
C1 C13 1.488(3) . ?
C2 C3 1.351(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 C12 1.407(3) . ?
C4 C5 1.423(3) . ?
C5 C6 1.347(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(3) . ?
C7 C11 1.407(3) . ?
C8 C9 1.357(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.331(3) . ?
C10 C14 1.489(3) . ?
C11 N2 1.363(3) . ?
C11 C12 1.429(3) . ?
C12 N1 1.361(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O1 1.384(2) . ?
C15 C20 1.388(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.392(3) . ?
C16 P1 1.837(2) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.525(3) . ?
C21 C29 1.517(3) . ?
C21 C22 1.530(3) . ?
C21 C28 1.542(3) . ?
C22 C27 1.383(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 P2 1.826(2) . ?
C27 O1 1.380(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.384(3) . ?
C30 C35 1.398(3) . ?
C30 P1 1.830(2) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 O2 1.370(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O2 1.428(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.393(3) . ?
C37 C42 1.394(3) . ?
C37 P1 1.820(2) . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(3) . ?
C39 H39 0.9500 . ?
C40 O3 1.363(3) . ?
C40 C41 1.390(3) . ?
C41 C42 1.374(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O3 1.403(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.372(3) . ?
C44 C45 1.381(3) . ?
C44 P2 1.819(2) . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.364(3) . ?
C47 O4 1.372(3) . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 O4 1.419(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.383(3) . ?
C51 C52 1.393(3) . ?
C51 P2 1.820(2) . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(4) . ?
C53 H53 0.9500 . ?
C54 O5 1.364(3) . ?
C54 C55 1.378(4) . ?
C55 C56 1.387(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 O5 1.430(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Cu1 N2 2.1011(17) . ?
Cu1 N1 2.1130(18) . ?
Cu1 P1 2.2662(6) . ?
Cu1 P2 2.2986(6) . ?
P3 F4 1.573(2) . ?
P3 F1 1.5753(19) . ?
P3 F6 1.578(2) . ?
P3 F5 1.586(2) . ?
P3 F2 1.587(2) . ?
P3 F3 1.592(2) . ?
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
N1 C1 C2 C3 2.8(4) . . . . ?
C13 C1 C2 C3 -175.7(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C12 -2.4(3) . . . . ?
C2 C3 C4 C5 178.0(2) . . . . ?
C12 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C5 C6 C7 C11 0.1(4) . . . . ?
C11 C7 C8 C9 -0.7(4) . . . . ?
C6 C7 C8 C9 177.7(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 N2 0.7(4) . . . . ?
C8 C9 C10 C14 -178.6(2) . . . . ?
C8 C7 C11 N2 1.3(3) . . . . ?
C6 C7 C11 N2 -177.2(2) . . . . ?
C8 C7 C11 C12 179.3(2) . . . . ?
C6 C7 C11 C12 0.9(3) . . . . ?
C3 C4 C12 N1 1.2(3) . . . . ?
C5 C4 C12 N1 -179.2(2) . . . . ?
C3 C4 C12 C11 -178.3(2) . . . . ?
C5 C4 C12 C11 1.2(3) . . . . ?
N2 C11 C12 N1 -2.9(3) . . . . ?
C7 C11 C12 N1 178.89(19) . . . . ?
N2 C11 C12 C4 176.62(19) . . . . ?
C7 C11 C12 C4 -1.6(3) . . . . ?
O1 C15 C16 C17 178.74(18) . . . . ?
C20 C15 C16 C17 -0.3(3) . . . . ?
O1 C15 C16 P1 4.1(2) . . . . ?
C20 C15 C16 P1 -174.92(16) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
P1 C16 C17 C18 174.70(17) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C18 C19 C20 C21 176.6(2) . . . . ?
O1 C15 C20 C19 -178.86(19) . . . . ?
C16 C15 C20 C19 0.1(3) . . . . ?
O1 C15 C20 C21 4.2(3) . . . . ?
C16 C15 C20 C21 -176.89(19) . . . . ?
C19 C20 C21 C29 21.9(3) . . . . ?
C15 C20 C21 C29 -161.4(2) . . . . ?
C19 C20 C21 C22 145.1(2) . . . . ?
C15 C20 C21 C22 -38.2(2) . . . . ?
C19 C20 C21 C28 -98.8(2) . . . . ?
C15 C20 C21 C28 77.9(2) . . . . ?
C29 C21 C22 C27 161.07(19) . . . . ?
C20 C21 C22 C27 37.3(2) . . . . ?
C28 C21 C22 C27 -78.7(2) . . . . ?
C29 C21 C22 C23 -20.8(3) . . . . ?
C20 C21 C22 C23 -144.6(2) . . . . ?
C28 C21 C22 C23 99.4(3) . . . . ?
C27 C22 C23 C24 1.1(3) . . . . ?
C21 C22 C23 C24 -177.0(2) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C24 C25 C26 P2 -175.94(18) . . . . ?
C23 C22 C27 O1 179.48(18) . . . . ?
C21 C22 C27 O1 -2.2(3) . . . . ?
C23 C22 C27 C26 0.2(3) . . . . ?
C21 C22 C27 C26 178.46(19) . . . . ?
C25 C26 C27 O1 179.61(18) . . . . ?
P2 C26 C27 O1 -3.5(2) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
P2 C26 C27 C22 175.89(16) . . . . ?
C35 C30 C31 C32 0.5(3) . . . . ?
P1 C30 C31 C32 177.26(19) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 O2 178.8(2) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
O2 C33 C34 C35 -179.5(2) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C30 0.8(4) . . . . ?
C31 C30 C35 C34 -1.2(3) . . . . ?
P1 C30 C35 C34 -178.09(18) . . . . ?
C42 C37 C38 C39 2.2(3) . . . . ?
P1 C37 C38 C39 -178.86(16) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C38 C39 C40 O3 177.7(2) . . . . ?
C38 C39 C40 C41 -1.9(3) . . . . ?
O3 C40 C41 C42 -176.9(2) . . . . ?
C39 C40 C41 C42 2.7(4) . . . . ?
C40 C41 C42 C37 -1.1(4) . . . . ?
C38 C37 C42 C41 -1.3(3) . . . . ?
P1 C37 C42 C41 179.67(18) . . . . ?
C49 C44 C45 C46 -1.4(4) . . . . ?
P2 C44 C45 C46 179.6(2) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C45 C46 C47 O4 179.2(3) . . . . ?
O4 C47 C48 C49 -179.4(3) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C45 C44 C49 C48 1.1(4) . . . . ?
P2 C44 C49 C48 -179.8(2) . . . . ?
C47 C48 C49 C44 -0.5(5) . . . . ?
C56 C51 C52 C53 -0.4(4) . . . . ?
P2 C51 C52 C53 177.79(19) . . . . ?
C51 C52 C53 C54 0.6(4) . . . . ?
C52 C53 C54 O5 -179.9(2) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
O5 C54 C55 C56 179.5(3) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C52 C51 C56 C55 0.0(4) . . . . ?
P2 C51 C56 C55 -178.0(2) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?
C2 C1 N1 C12 -4.0(3) . . . . ?
C13 C1 N1 C12 174.4(2) . . . . ?
C2 C1 N1 Cu1 162.02(17) . . . . ?
C13 C1 N1 Cu1 -19.5(3) . . . . ?
C4 C12 N1 C1 2.0(3) . . . . ?
C11 C12 N1 C1 -178.45(18) . . . . ?
C4 C12 N1 Cu1 -166.51(17) . . . . ?
C11 C12 N1 Cu1 13.0(2) . . . . ?
C9 C10 N2 C11 -0.2(3) . . . . ?
C14 C10 N2 C11 179.12(19) . . . . ?
C9 C10 N2 Cu1 -168.20(17) . . . . ?
C14 C10 N2 Cu1 11.1(3) . . . . ?
C7 C11 N2 C10 -0.8(3) . . . . ?
C12 C11 N2 C10 -178.94(18) . . . . ?
C7 C11 N2 Cu1 169.20(16) . . . . ?
C12 C11 N2 Cu1 -8.9(2) . . . . ?
C22 C27 O1 C15 -36.0(3) . . . . ?
C26 C27 O1 C15 143.32(18) . . . . ?
C20 C15 O1 C27 35.0(3) . . . . ?
C16 C15 O1 C27 -144.03(18) . . . . ?
C34 C33 O2 C36 177.5(3) . . . . ?
C32 C33 O2 C36 -2.3(4) . . . . ?
C41 C40 O3 C43 175.9(3) . . . . ?
C39 C40 O3 C43 -3.6(4) . . . . ?
C48 C47 O4 C50 -0.6(4) . . . . ?
C46 C47 O4 C50 180.0(3) . . . . ?
C55 C54 O5 C57 4.9(4) . . . . ?
C53 C54 O5 C57 -175.6(3) . . . . ?
C38 C37 P1 C30 -44.7(2) . . . . ?
C42 C37 P1 C30 134.34(17) . . . . ?
C38 C37 P1 C16 62.07(19) . . . . ?
C42 C37 P1 C16 -118.94(18) . . . . ?
C38 C37 P1 Cu1 -173.85(15) . . . . ?
C42 C37 P1 Cu1 5.15(19) . . . . ?
C31 C30 P1 C37 139.96(19) . . . . ?
C35 C30 P1 C37 -43.31(19) . . . . ?
C31 C30 P1 C16 32.0(2) . . . . ?
C35 C30 P1 C16 -151.26(17) . . . . ?
C31 C30 P1 Cu1 -92.85(19) . . . . ?
C35 C30 P1 Cu1 83.88(18) . . . . ?
C17 C16 P1 C37 0.3(2) . . . . ?
C15 C16 P1 C37 174.47(16) . . . . ?
C17 C16 P1 C30 106.91(19) . . . . ?
C15 C16 P1 C30 -78.94(17) . . . . ?
C17 C16 P1 Cu1 -124.97(17) . . . . ?
C15 C16 P1 Cu1 49.18(17) . . . . ?
C49 C44 P2 C51 89.1(2) . . . . ?
C45 C44 P2 C51 -91.9(2) . . . . ?
C49 C44 P2 C26 -164.3(2) . . . . ?
C45 C44 P2 C26 14.7(2) . . . . ?
C49 C44 P2 Cu1 -39.1(2) . . . . ?
C45 C44 P2 Cu1 139.89(19) . . . . ?
C56 C51 P2 C44 2.0(2) . . . . ?
C52 C51 P2 C44 -176.07(18) . . . . ?
C56 C51 P2 C26 -105.1(2) . . . . ?
C52 C51 P2 C26 76.83(19) . . . . ?
C56 C51 P2 Cu1 130.70(19) . . . . ?
C52 C51 P2 Cu1 -47.4(2) . . . . ?
C25 C26 P2 C44 -106.6(2) . . . . ?
C27 C26 P2 C44 76.77(17) . . . . ?
C25 C26 P2 C51 1.6(2) . . . . ?
C27 C26 P2 C51 -175.04(16) . . . . ?
C25 C26 P2 Cu1 126.74(18) . . . . ?
C27 C26 P2 Cu1 -49.90(17) . . . . ?
