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#$Date: 2025-10-29 01:18:55 +0200 (Wed, 29 Oct 2025) $
#$Revision: 303080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576107.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_1576107
loop_
_publ_author_name
'Karimata, Ayumu'
'Ilatovskii, Daniil'
'Fayzullin, Robert R.'
'Komoto, Shinya'
'Bruhacs, Andrew'
'Khaskin, Eugene'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Mechanoluminescence from amorphous solids of heteroleptic copper
 complexes and common luminophores induced by non-destructive mechanical
 stimuli and fabrication of flexible mechanoluminescent films
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05673J
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, F6 P, C2 H3 N'
_chemical_formula_sum            'C52 H43 Cu F6 N3 O P3'
_chemical_formula_weight         996.34
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.7026(9)
_cell_angle_beta                 95.5373(9)
_cell_angle_gamma                105.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.90096(12)
_cell_length_b                   12.11864(13)
_cell_length_c                   18.7704(2)
_cell_measurement_reflns_used    32486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.2770
_cell_measurement_theta_min      3.9890
_cell_volume                     2262.38(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31756
_diffrn_reflns_point_group_measured_fraction_full 0.702
_diffrn_reflns_point_group_measured_fraction_max 0.666
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.516
_diffrn_reflns_theta_min         3.979
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method acetonitrile/methanol
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.224
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(2)
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         13080
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1560P)²+0.5784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.379
_reflns_Friedel_fraction_full    0.413
_reflns_Friedel_fraction_max     0.366
_reflns_number_gt                13026
_reflns_number_total             13080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1609
_cod_database_code               1576107
_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_min   0.471
_shelx_estimated_absorpt_t_max   0.631
loop_
_space_group_symop_operation_xyz
'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
Cu1A Cu 0.64915(10) -0.19159(9) 0.27551(5) 0.01310(18) Uani 1 1 d . . . . .
P1A P 0.56751(13) -0.15216(12) 0.16988(7) 0.0115(2) Uani 1 1 d . . . . .
P2A P 0.81735(13) -0.26567(12) 0.26010(8) 0.0128(2) Uani 1 1 d . . . . .
O1A O 0.8401(3) -0.0933(3) 0.1723(2) 0.0138(6) Uani 1 1 d . . . . .
N1A N 0.5017(4) -0.2681(4) 0.3302(2) 0.0139(8) Uani 1 1 d . . . . .
N2A N 0.6592(4) -0.0394(4) 0.3621(2) 0.0143(8) Uani 1 1 d . . . . .
C11A C 0.6435(5) -0.2043(4) 0.0903(3) 0.0136(9) Uani 1 1 d . . . . .
C12A C 0.7779(5) -0.1755(4) 0.1022(3) 0.0153(9) Uani 1 1 d . . . . .
C13A C 0.8434(5) -0.2228(5) 0.0479(3) 0.0171(9) Uani 1 1 d . . . . .
H13A H 0.935015 -0.202969 0.057930 0.020 Uiso 1 1 calc R U . . .
C14A C 0.7726(6) -0.2996(5) -0.0213(3) 0.0215(10) Uani 1 1 d . . . . .
H14A H 0.815686 -0.334417 -0.058804 0.026 Uiso 1 1 calc R U . . .
C15A C 0.6389(5) -0.3261(5) -0.0361(3) 0.0195(10) Uani 1 1 d . . . . .
H15A H 0.591355 -0.376087 -0.084443 0.023 Uiso 1 1 calc R U . . .
C16A C 0.5749(5) -0.2800(4) 0.0189(3) 0.0161(9) Uani 1 1 d . . . . .
H16A H 0.483250 -0.299706 0.008393 0.019 Uiso 1 1 calc R U . . .
C21A C 0.9686(5) -0.1682(4) 0.2474(3) 0.0140(9) Uani 1 1 d . . . . .
C22A C 0.9623(5) -0.0955(4) 0.2019(3) 0.0153(9) Uani 1 1 d . . . . .
C23A C 1.0717(5) -0.0204(4) 0.1887(3) 0.0179(10) Uani 1 1 d . . . . .
H23A H 1.064183 0.029045 0.157958 0.022 Uiso 1 1 calc R U . . .
C24A C 1.1926(5) -0.0185(5) 0.2210(3) 0.0180(10) Uani 1 1 d . . . . .
H24A H 1.268599 0.032998 0.212574 0.022 Uiso 1 1 calc R U . . .
C25A C 1.2028(5) -0.0911(5) 0.2652(3) 0.0192(10) Uani 1 1 d . . . . .
H25A H 1.285759 -0.090713 0.286395 0.023 Uiso 1 1 calc R U . . .
C26A C 1.0923(5) -0.1647(4) 0.2789(3) 0.0167(9) Uani 1 1 d . . . . .
H26A H 1.100357 -0.213386 0.310030 0.020 Uiso 1 1 calc R U . . .
C31A C 0.3964(5) -0.2191(4) 0.1284(3) 0.0140(9) Uani 1 1 d . . . . .
C32A C 0.3322(5) -0.1723(5) 0.0813(3) 0.0170(9) Uani 1 1 d . . . . .
H32A H 0.375288 -0.097628 0.074555 0.020 Uiso 1 1 calc R U . . .
C33A C 0.2045(5) -0.2351(5) 0.0441(3) 0.0197(10) Uani 1 1 d . . . . .
H33A H 0.160701 -0.202302 0.012920 0.024 Uiso 1 1 calc R U . . .
C34A C 0.1422(5) -0.3446(5) 0.0527(3) 0.0203(10) Uani 1 1 d . . . . .
H34A H 0.056282 -0.387699 0.026668 0.024 Uiso 1 1 calc R U . . .
C35A C 0.2046(5) -0.3919(5) 0.0992(3) 0.0221(10) Uani 1 1 d . . . . .
H35A H 0.161206 -0.467057 0.105262 0.026 Uiso 1 1 calc R U . . .
C36A C 0.3318(5) -0.3289(4) 0.1374(3) 0.0151(9) Uani 1 1 d . . . . .
H36A H 0.374198 -0.361332 0.169466 0.018 Uiso 1 1 calc R U . . .
C41A C 0.5963(5) 0.0069(4) 0.1804(3) 0.0147(9) Uani 1 1 d . . . . .
C42A C 0.6645(5) 0.0626(5) 0.1337(3) 0.0168(9) Uani 1 1 d . . . . .
H42A H 0.696653 0.016373 0.094851 0.020 Uiso 1 1 calc R U . . .
C43A C 0.6861(5) 0.1854(5) 0.1433(3) 0.0197(10) Uani 1 1 d . . . . .
H43A H 0.733423 0.222500 0.111546 0.024 Uiso 1 1 calc R U . . .
C44A C 0.6378(5) 0.2519(5) 0.1993(3) 0.0204(10) Uani 1 1 d . . . . .
H44A H 0.651807 0.335046 0.205632 0.024 Uiso 1 1 calc R U . . .
C45A C 0.5695(5) 0.1999(5) 0.2464(3) 0.0191(10) Uani 1 1 d . . . . .
H45A H 0.537146 0.246732 0.284912 0.023 Uiso 1 1 calc R U . . .
C46A C 0.5488(5) 0.0777(5) 0.2367(3) 0.0166(9) Uani 1 1 d . . . . .
H46A H 0.501583 0.041624 0.268828 0.020 Uiso 1 1 calc R U . . .
C51A C 0.7867(5) -0.3986(4) 0.1780(3) 0.0140(9) Uani 1 1 d . . . . .
C52A C 0.8854(5) -0.4440(5) 0.1526(3) 0.0211(10) Uani 1 1 d . . . . .
H52A H 0.972027 -0.407103 0.179122 0.025 Uiso 1 1 calc R U . . .
C53A C 0.8565(5) -0.5430(5) 0.0887(3) 0.0228(11) Uani 1 1 d . . . . .
H53A H 0.923898 -0.572999 0.071370 0.027 Uiso 1 1 calc R U . . .
C54A C 0.7311(6) -0.5983(5) 0.0502(3) 0.0231(11) Uani 1 1 d . . . . .
H54A H 0.712220 -0.666167 0.006531 0.028 Uiso 1 1 calc R U . . .
C55A C 0.6332(5) -0.5546(5) 0.0752(3) 0.0214(10) Uani 1 1 d . . . . .
H55A H 0.546487 -0.593678 0.049306 0.026 Uiso 1 1 calc R U . . .
C56A C 0.6607(5) -0.4545(4) 0.1377(3) 0.0149(9) Uani 1 1 d . . . . .
H56A H 0.593034 -0.423340 0.153418 0.018 Uiso 1 1 calc R U . . .
C61A C 0.8703(5) -0.3119(5) 0.3402(3) 0.0185(10) Uani 1 1 d . . . . .
C62A C 0.9090(6) -0.2244(6) 0.4109(3) 0.0271(12) Uani 1 1 d . . . . .
H62A H 0.910657 -0.143957 0.415594 0.033 Uiso 1 1 calc R U . . .
C63A C 0.9451(6) -0.2551(7) 0.4743(3) 0.0318(13) Uani 1 1 d . . . . .
H63A H 0.973001 -0.195393 0.522241 0.038 Uiso 1 1 calc R U . . .
C64A C 0.9402(6) -0.3726(7) 0.4675(4) 0.0365(15) Uani 1 1 d . . . . .
H64A H 0.964386 -0.393548 0.510807 0.044 Uiso 1 1 calc R U . . .
C65A C 0.9010(8) -0.4586(7) 0.3989(4) 0.0410(16) Uani 1 1 d . . . . .
H65A H 0.896777 -0.539464 0.394920 0.049 Uiso 1 1 calc R U . . .
C66A C 0.8668(6) -0.4288(5) 0.3340(4) 0.0315(13) Uani 1 1 d . . . . .
H66A H 0.841445 -0.488700 0.286135 0.038 Uiso 1 1 calc R U . . .
C101 C 0.4322(5) -0.3817(4) 0.3200(3) 0.0159(9) Uani 1 1 d . . . . .
C102 C 0.3179(5) -0.4093(5) 0.3498(3) 0.0194(10) Uani 1 1 d . . . . .
H102 H 0.269429 -0.491030 0.340791 0.023 Uiso 1 1 calc R U . . .
C103 C 0.2760(5) -0.3203(5) 0.3912(3) 0.0207(10) Uani 1 1 d . . . . .
H103 H 0.197729 -0.339313 0.409999 0.025 Uiso 1 1 calc R U . . .
C104 C 0.3512(5) -0.1987(5) 0.4060(3) 0.0163(9) Uani 1 1 d . . . . .
C105 C 0.3178(5) -0.0999(5) 0.4512(3) 0.0187(10) Uani 1 1 d . . . . .
H105 H 0.240676 -0.114519 0.471529 0.022 Uiso 1 1 calc R U . . .
C106 C 0.3955(5) 0.0156(5) 0.4658(3) 0.0193(10) Uani 1 1 d . . . . .
H106 H 0.371032 0.080675 0.495202 0.023 Uiso 1 1 calc R U . . .
C107 C 0.5127(5) 0.0393(4) 0.4372(3) 0.0165(9) Uani 1 1 d . . . . .
C108 C 0.6012(5) 0.1563(5) 0.4534(3) 0.0190(10) Uani 1 1 d . . . . .
H108 H 0.581446 0.224105 0.483143 0.023 Uiso 1 1 calc R U . . .
C109 C 0.7139(5) 0.1721(4) 0.4267(3) 0.0196(10) Uani 1 1 d . . . . .
H109 H 0.774617 0.250149 0.439755 0.023 Uiso 1 1 calc R U . . .
C110 C 0.7406(5) 0.0721(4) 0.3795(3) 0.0158(9) Uani 1 1 d . . . . .
C111 C 0.5486(5) -0.0561(4) 0.3912(3) 0.0143(9) Uani 1 1 d . . . . .
C112 C 0.4649(5) -0.1778(4) 0.3745(3) 0.0140(9) Uani 1 1 d . . . . .
C113 C 0.4766(6) -0.4816(5) 0.2753(3) 0.0217(10) Uani 1 1 d . . . . .
H11A H 0.461293 -0.546620 0.298237 0.033 Uiso 1 1 calc R U . . .
H11B H 0.569284 -0.451105 0.275019 0.033 Uiso 1 1 calc R U . . .
H11C H 0.428350 -0.512401 0.223588 0.033 Uiso 1 1 calc R U . . .
C114 C 0.8616(5) 0.0889(5) 0.3470(3) 0.0225(11) Uani 1 1 d . . . . .
H11D H 0.899944 0.025610 0.350613 0.034 Uiso 1 1 calc R U . . .
H11E H 0.923209 0.167812 0.375062 0.034 Uiso 1 1 calc R U . . .
H11F H 0.840928 0.084109 0.294082 0.034 Uiso 1 1 calc R U . . .
Cu1B Cu 0.33993(9) 0.96723(9) 0.71911(5) 0.01247(17) Uani 1 1 d . . . . .
P1B P 0.42912(13) 0.94297(12) 0.82962(7) 0.0114(2) Uani 1 1 d . . . . .
P2B P 0.18654(13) 1.05920(12) 0.74171(7) 0.0114(2) Uani 1 1 d . . . . .
O1B O 0.1584(3) 0.8893(3) 0.8312(2) 0.0150(7) Uani 1 1 d . . . . .
N1B N 0.3146(4) 0.7998(4) 0.6398(2) 0.0166(8) Uani 1 1 d . . . . .
N2B N 0.4802(4) 1.0191(4) 0.6532(2) 0.0148(8) Uani 1 1 d . . . . .
C11B C 0.3576(5) 0.9996(4) 0.9113(3) 0.0140(9) Uani 1 1 d . . . . .
C12B C 0.2225(5) 0.9702(4) 0.9003(3) 0.0133(9) Uani 1 1 d . . . . .
C13B C 0.1591(5) 1.0161(5) 0.9560(3) 0.0175(10) Uani 1 1 d . . . . .
H13B H 0.067248 0.992764 0.947688 0.021 Uiso 1 1 calc R U . . .
C14B C 0.2308(5) 1.0965(5) 1.0240(3) 0.0202(10) Uani 1 1 d . . . . .
H14B H 0.188264 1.130155 1.062226 0.024 Uiso 1 1 calc R U . . .
C15B C 0.3658(5) 1.1279(5) 1.0364(3) 0.0199(10) Uani 1 1 d . . . . .
H15B H 0.415005 1.182408 1.083207 0.024 Uiso 1 1 calc R U . . .
C16B C 0.4288(5) 1.0792(4) 0.9798(3) 0.0156(9) Uani 1 1 d . . . . .
H16B H 0.520651 1.100863 0.988478 0.019 Uiso 1 1 calc R U . . .
C21B C 0.0334(5) 0.9694(4) 0.7573(3) 0.0140(9) Uani 1 1 d . . . . .
C22B C 0.0379(5) 0.8934(4) 0.8018(3) 0.0129(9) Uani 1 1 d . . . . .
C23B C -0.0723(5) 0.8163(5) 0.8128(3) 0.0186(10) Uani 1 1 d . . . . .
H23B H -0.065872 0.764272 0.841878 0.022 Uiso 1 1 calc R U . . .
C24B C -0.1932(5) 0.8163(5) 0.7804(3) 0.0217(11) Uani 1 1 d . . . . .
H24B H -0.270064 0.765447 0.788408 0.026 Uiso 1 1 calc R U . . .
C25B C -0.2009(5) 0.8908(5) 0.7364(3) 0.0191(10) Uani 1 1 d . . . . .
H25B H -0.283094 0.891056 0.714501 0.023 Uiso 1 1 calc R U . . .
C26B C -0.0882(5) 0.9653(4) 0.7242(3) 0.0152(9) Uani 1 1 d . . . . .
H26B H -0.094763 1.013941 0.692841 0.018 Uiso 1 1 calc R U . . .
C31B C 0.3998(4) 0.7828(4) 0.8203(3) 0.0131(9) Uani 1 1 d . . . . .
C32B C 0.3183(5) 0.7228(5) 0.8599(3) 0.0170(9) Uani 1 1 d . . . . .
H32B H 0.279822 0.766534 0.896352 0.020 Uiso 1 1 calc R U . . .
C33B C 0.2930(5) 0.6006(5) 0.8464(4) 0.0248(11) Uani 1 1 d . . . . .
H33B H 0.236078 0.560620 0.873115 0.030 Uiso 1 1 calc R U . . .
C34B C 0.3499(6) 0.5349(5) 0.7940(4) 0.0255(12) Uani 1 1 d . . . . .
H34B H 0.332603 0.450683 0.784827 0.031 Uiso 1 1 calc R U . . .
C35B C 0.4327(5) 0.5957(5) 0.7554(3) 0.0225(11) Uani 1 1 d . . . . .
H35B H 0.473990 0.552686 0.720391 0.027 Uiso 1 1 calc R U . . .
C36B C 0.4559(5) 0.7188(5) 0.7675(3) 0.0181(10) Uani 1 1 d . . . . .
H36B H 0.510039 0.758554 0.739487 0.022 Uiso 1 1 calc R U . . .
C41B C 0.6025(4) 1.0080(4) 0.8707(3) 0.0137(9) Uani 1 1 d . . . . .
C42B C 0.6746(5) 1.1096(4) 0.8553(3) 0.0159(9) Uani 1 1 d . . . . .
H42B H 0.636131 1.139614 0.820080 0.019 Uiso 1 1 calc R U . . .
C43B C 0.8021(5) 1.1670(4) 0.8910(3) 0.0183(10) Uani 1 1 d . . . . .
H43B H 0.849992 1.237761 0.881439 0.022 Uiso 1 1 calc R U . . .
C44B C 0.8604(5) 1.1212(5) 0.9409(3) 0.0187(10) Uani 1 1 d . . . . .
H44B H 0.947752 1.160696 0.965563 0.022 Uiso 1 1 calc R U . . .
C45B C 0.7896(5) 1.0168(5) 0.9546(3) 0.0186(10) Uani 1 1 d . . . . .
H45B H 0.828938 0.984756 0.988215 0.022 Uiso 1 1 calc R U . . .
C46B C 0.6611(5) 0.9600(4) 0.9187(3) 0.0160(9) Uani 1 1 d . . . . .
H46B H 0.613343 0.888141 0.927054 0.019 Uiso 1 1 calc R U . . .
C51B C 0.1327(5) 1.1199(4) 0.6693(3) 0.0140(9) Uani 1 1 d . . . . .
C52B C 0.1444(5) 1.0656(5) 0.5957(3) 0.0194(10) Uani 1 1 d . . . . .
H52B H 0.179621 1.000420 0.585168 0.023 Uiso 1 1 calc R U . . .
C53B C 0.1046(5) 1.1063(5) 0.5374(3) 0.0232(11) Uani 1 1 d . . . . .
H53B H 0.110430 1.067574 0.487141 0.028 Uiso 1 1 calc R U . . .
C54B C 0.0562(6) 1.2038(5) 0.5532(3) 0.0239(11) Uani 1 1 d . . . . .
H54B H 0.030659 1.232782 0.513730 0.029 Uiso 1 1 calc R U . . .
C55B C 0.0453(5) 1.2584(5) 0.6258(3) 0.0225(10) Uani 1 1 d . . . . .
H55B H 0.010519 1.323881 0.635821 0.027 Uiso 1 1 calc R U . . .
C56B C 0.0846(5) 1.2188(4) 0.6849(3) 0.0177(9) Uani 1 1 d . . . . .
H56B H 0.078758 1.258224 0.735058 0.021 Uiso 1 1 calc R U . . .
C61B C 0.2394(5) 1.1901(4) 0.8271(3) 0.0142(9) Uani 1 1 d . . . . .
C62B C 0.1530(5) 1.2337(5) 0.8673(3) 0.0177(10) Uani 1 1 d . . . . .
H62B H 0.062804 1.192814 0.852725 0.021 Uiso 1 1 calc R U . . .
C63B C 0.1986(6) 1.3375(5) 0.9290(3) 0.0215(10) Uani 1 1 d . . . . .
H63B H 0.139174 1.366480 0.956800 0.026 Uiso 1 1 calc R U . . .
C64B C 0.3289(6) 1.3987(5) 0.9500(3) 0.0228(11) Uani 1 1 d . . . . .
H64B H 0.359135 1.469750 0.991936 0.027 Uiso 1 1 calc R U . . .
C65B C 0.4165(5) 1.3560(4) 0.9096(3) 0.0206(10) Uani 1 1 d . . . . .
H65B H 0.506310 1.398742 0.923359 0.025 Uiso 1 1 calc R U . . .
C66B C 0.3719(5) 1.2507(4) 0.8490(3) 0.0160(9) Uani 1 1 d . . . . .
H66B H 0.431628 1.219901 0.822491 0.019 Uiso 1 1 calc R U . . .
C201 C 0.2283(5) 0.6941(4) 0.6311(3) 0.0183(10) Uani 1 1 d . . . . .
C202 C 0.2451(6) 0.5840(5) 0.5874(3) 0.0269(12) Uani 1 1 d . . . . .
H202 H 0.181977 0.509328 0.581263 0.032 Uiso 1 1 calc R U . . .
C203 C 0.3515(7) 0.5865(5) 0.5548(3) 0.0291(13) Uani 1 1 d . . . . .
H203 H 0.363630 0.513481 0.526763 0.035 Uiso 1 1 calc R U . . .
C204 C 0.4439(6) 0.6978(5) 0.5627(3) 0.0232(11) Uani 1 1 d . . . . .
C205 C 0.5567(6) 0.7077(6) 0.5287(3) 0.0299(13) Uani 1 1 d . . . . .
H205 H 0.573003 0.636798 0.500542 0.036 Uiso 1 1 calc R U . . .
C206 C 0.6411(6) 0.8175(7) 0.5364(3) 0.0299(13) Uani 1 1 d . . . . .
H206 H 0.715315 0.822721 0.513227 0.036 Uiso 1 1 calc R U . . .
C207 C 0.6182(5) 0.9257(6) 0.5793(3) 0.0230(11) Uani 1 1 d . . . . .
C208 C 0.7023(5) 1.0408(6) 0.5876(3) 0.0238(11) Uani 1 1 d . . . . .
H208 H 0.780104 1.049090 0.567867 0.029 Uiso 1 1 calc R U . . .
C209 C 0.6711(5) 1.1405(6) 0.6243(3) 0.0236(11) Uani 1 1 d . . . . .
H209 H 0.726102 1.218648 0.629523 0.028 Uiso 1 1 calc R U . . .
C210 C 0.5548(5) 1.1259(5) 0.6548(3) 0.0176(10) Uani 1 1 d . . . . .
C211 C 0.5097(5) 0.9187(5) 0.6139(3) 0.0158(9) Uani 1 1 d . . . . .
C212 C 0.4204(5) 0.8034(5) 0.6063(3) 0.0178(10) Uani 1 1 d . . . . .
C213 C 0.1145(5) 0.6913(5) 0.6690(3) 0.0226(11) Uani 1 1 d . . . . .
H21A H 0.051032 0.610943 0.649309 0.034 Uiso 1 1 calc R U . . .
H21B H 0.074904 0.750920 0.659512 0.034 Uiso 1 1 calc R U . . .
H21C H 0.142390 0.710323 0.723350 0.034 Uiso 1 1 calc R U . . .
C214 C 0.5135(5) 1.2344(5) 0.6874(3) 0.0238(11) Uani 1 1 d . . . . .
H21D H 0.574078 1.286112 0.733824 0.036 Uiso 1 1 calc R U . . .
H21E H 0.426348 1.208925 0.698700 0.036 Uiso 1 1 calc R U . . .
H21F H 0.512992 1.279220 0.651118 0.036 Uiso 1 1 calc R U . . .
P1 P 0.29334(14) 0.27407(12) 0.39441(8) 0.0162(3) Uani 1 1 d . . . . .
F11 F 0.3819(3) 0.1893(3) 0.36933(18) 0.0231(6) Uani 1 1 d . . . . .
F12 F 0.4166(3) 0.3918(3) 0.41004(19) 0.0267(7) Uani 1 1 d . . . . .
F13 F 0.2040(3) 0.3592(3) 0.4178(2) 0.0293(7) Uani 1 1 d . . . . .
F14 F 0.1706(3) 0.1583(3) 0.3795(2) 0.0274(7) Uani 1 1 d . . . . .
F15 F 0.2615(3) 0.2739(3) 0.30929(18) 0.0249(7) Uani 1 1 d . . . . .
F16 F 0.3284(3) 0.2776(3) 0.47982(18) 0.0252(7) Uani 1 1 d . . . . .
P2 P 0.89109(15) 1.46677(13) 0.82013(9) 0.0203(3) Uani 1 1 d . . . . .
F21 F 0.8359(5) 1.4485(4) 0.8933(3) 0.0533(13) Uani 1 1 d . . . . .
F22 F 0.9820(4) 1.5980(3) 0.8703(2) 0.0349(8) Uani 1 1 d . . . . .
F23 F 0.9475(7) 1.4876(5) 0.7489(3) 0.0652(16) Uani 1 1 d . . . . .
F24 F 0.8007(5) 1.3360(4) 0.7727(3) 0.0588(14) Uani 1 1 d . . . . .
F25 F 1.0008(4) 1.4094(3) 0.8390(3) 0.0388(9) Uani 1 1 d . . . . .
F26 F 0.7805(4) 1.5257(4) 0.8026(3) 0.0523(13) Uani 1 1 d . . . . .
N1 N 0.1074(13) 0.3172(11) 0.1332(5) 0.108(5) Uani 1 1 d D . . . .
C11 C 0.0587(8) 0.3097(8) 0.1834(4) 0.054(2) Uani 1 1 d D . . . .
C12 C 0.0044(7) 0.3069(11) 0.2510(4) 0.063(3) Uani 1 1 d D . . . .
H12A H -0.085867 0.306324 0.242223 0.094 Uiso 1 1 calc R U . . .
H12B H 0.054379 0.378236 0.292868 0.094 Uiso 1 1 calc R U . . .
H12C H 0.008224 0.234207 0.263395 0.094 Uiso 1 1 calc R U . . .
N2 N 0.8503(8) 1.4196(8) 0.5582(5) 0.080(3) Uani 1 1 d D U . . .
C21 C 0.7845(7) 1.4610(7) 0.5931(4) 0.070(3) Uani 1 1 d D U . . .
C22 C 0.6992(11) 1.5258(11) 0.6275(7) 0.090(3) Uani 1 1 d D U . . .
H22A H 0.615670 1.498606 0.593364 0.135 Uiso 1 1 calc R U . . .
H22B H 0.738703 1.612366 0.637000 0.135 Uiso 1 1 calc R U . . .
H22C H 0.685853 1.510008 0.675109 0.135 Uiso 1 1 calc R U . . .
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_
_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
N2A Cu1A N1A 80.41(16) . . ?
N2A Cu1A P2A 122.99(12) . . ?
N1A Cu1A P2A 119.86(12) . . ?
N2A Cu1A P1A 102.96(12) . . ?
N1A Cu1A P1A 112.84(12) . . ?
P2A Cu1A P1A 113.15(5) . . ?
C41A P1A C31A 103.4(2) . . ?
C41A P1A C11A 103.7(2) . . ?
C31A P1A C11A 101.7(2) . . ?
C41A P1A Cu1A 114.61(16) . . ?
C31A P1A Cu1A 119.95(17) . . ?
C11A P1A Cu1A 111.58(17) . . ?
C51A P2A C21A 101.1(2) . . ?
C51A P2A C61A 104.7(2) . . ?
C21A P2A C61A 102.8(2) . . ?
C51A P2A Cu1A 115.05(16) . . ?
C21A P2A Cu1A 118.47(16) . . ?
C61A P2A Cu1A 112.87(17) . . ?
C12A O1A C22A 117.8(4) . . ?
C101 N1A C112 118.5(4) . . ?
C101 N1A Cu1A 132.0(3) . . ?
C112 N1A Cu1A 108.6(3) . . ?
C110 N2A C111 118.7(4) . . ?
C110 N2A Cu1A 129.1(4) . . ?
C111 N2A Cu1A 110.4(3) . . ?
C12A C11A C16A 117.4(4) . . ?
C12A C11A P1A 118.2(4) . . ?
C16A C11A P1A 124.2(4) . . ?
C13A C12A O1A 123.3(4) . . ?
C13A C12A C11A 122.4(5) . . ?
O1A C12A C11A 114.3(4) . . ?
C14A C13A C12A 118.7(5) . . ?
C14A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
C13A C14A C15A 120.3(5) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C16A C15A C14A 120.3(5) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C15A C16A C11A 120.8(5) . . ?
C15A C16A H16A 119.6 . . ?
C11A C16A H16A 119.6 . . ?
C22A C21A C26A 117.1(4) . . ?
C22A C21A P2A 118.8(4) . . ?
C26A C21A P2A 124.0(4) . . ?
C23A C22A C21A 122.5(5) . . ?
C23A C22A O1A 119.0(5) . . ?
C21A C22A O1A 118.3(4) . . ?
C22A C23A C24A 119.0(5) . . ?
C22A C23A H23A 120.5 . . ?
C24A C23A H23A 120.5 . . ?
C25A C24A C23A 120.2(5) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C24A C25A C26A 120.2(5) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A C21A 121.0(5) . . ?
C25A C26A H26A 119.5 . . ?
C21A C26A H26A 119.5 . . ?
C36A C31A C32A 119.0(4) . . ?
C36A C31A P1A 117.8(4) . . ?
C32A C31A P1A 122.8(4) . . ?
C31A C32A C33A 120.2(5) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C34A C33A C32A 120.1(5) . . ?
C34A C33A H33A 119.9 . . ?
C32A C33A H33A 119.9 . . ?
C33A C34A C35A 120.3(5) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A C36A 120.0(5) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A C35A 120.4(5) . . ?
C31A C36A H36A 119.8 . . ?
C35A C36A H36A 119.8 . . ?
C42A C41A C46A 117.8(5) . . ?
C42A C41A P1A 122.2(4) . . ?
C46A C41A P1A 119.9(4) . . ?
C41A C42A C43A 121.2(5) . . ?
C41A C42A H42A 119.4 . . ?
C43A C42A H42A 119.4 . . ?
C44A C43A C42A 119.2(5) . . ?
C44A C43A H43A 120.4 . . ?
C42A C43A H43A 120.4 . . ?
C43A C44A C45A 121.3(5) . . ?
C43A C44A H44A 119.3 . . ?
C45A C44A H44A 119.3 . . ?
C44A C45A C46A 119.1(5) . . ?
C44A C45A H45A 120.5 . . ?
C46A C45A H45A 120.5 . . ?
C45A C46A C41A 121.4(5) . . ?
C45A C46A H46A 119.3 . . ?
C41A C46A H46A 119.3 . . ?
C56A C51A C52A 118.7(4) . . ?
C56A C51A P2A 118.7(4) . . ?
C52A C51A P2A 122.6(4) . . ?
C53A C52A C51A 119.9(5) . . ?
C53A C52A H52A 120.1 . . ?
C51A C52A H52A 120.1 . . ?
C54A C53A C52A 120.7(5) . . ?
C54A C53A H53A 119.6 . . ?
C52A C53A H53A 119.6 . . ?
C53A C54A C55A 119.7(5) . . ?
C53A C54A H54A 120.1 . . ?
C55A C54A H54A 120.1 . . ?
C54A C55A C56A 120.3(5) . . ?
C54A C55A H55A 119.8 . . ?
C56A C55A H55A 119.8 . . ?
C55A C56A C51A 120.6(5) . . ?
C55A C56A H56A 119.7 . . ?
C51A C56A H56A 119.7 . . ?
C66A C61A C62A 119.6(5) . . ?
C66A C61A P2A 123.0(4) . . ?
C62A C61A P2A 117.3(4) . . ?
C63A C62A C61A 120.0(6) . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C64A C63A C62A 119.8(6) . . ?
C64A C63A H63A 120.1 . . ?
C62A C63A H63A 120.1 . . ?
C65A C64A C63A 120.5(6) . . ?
C65A C64A H64A 119.8 . . ?
C63A C64A H64A 119.8 . . ?
C64A C65A C66A 120.5(7) . . ?
C64A C65A H65A 119.7 . . ?
C66A C65A H65A 119.7 . . ?
C61A C66A C65A 119.6(6) . . ?
C61A C66A H66A 120.2 . . ?
C65A C66A H66A 120.2 . . ?
N1A C101 C102 121.4(5) . . ?
N1A C101 C113 118.9(4) . . ?
C102 C101 C113 119.7(4) . . ?
C103 C102 C101 120.9(5) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C102 C103 C104 118.9(5) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C112 C104 C103 117.1(5) . . ?
C112 C104 C105 120.1(5) . . ?
C103 C104 C105 122.8(5) . . ?
C106 C105 C104 120.7(5) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 120.5(5) . . ?
C105 C106 H106 119.7 . . ?
C107 C106 H106 119.7 . . ?
C111 C107 C108 116.0(5) . . ?
C111 C107 C106 120.5(5) . . ?
C108 C107 C106 123.5(5) . . ?
C109 C108 C107 120.5(5) . . ?
C109 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C108 C109 C110 119.8(4) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
N2A C110 C109 121.6(5) . . ?
N2A C110 C114 118.0(4) . . ?
C109 C110 C114 120.4(4) . . ?
N2A C111 C107 123.3(4) . . ?
N2A C111 C112 117.8(4) . . ?
C107 C111 C112 118.8(4) . . ?
N1A C112 C104 123.0(4) . . ?
N1A C112 C111 117.7(4) . . ?
C104 C112 C111 119.3(4) . . ?
C101 C113 H11A 109.5 . . ?
C101 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C101 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C110 C114 H11D 109.5 . . ?
C110 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C110 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
N1B Cu1B N2B 79.96(17) . . ?
N1B Cu1B P2B 126.29(12) . . ?
N2B Cu1B P2B 121.59(13) . . ?
N1B Cu1B P1B 102.29(13) . . ?
N2B Cu1B P1B 113.10(12) . . ?
P2B Cu1B P1B 109.91(5) . . ?
C11B P1B C31B 104.1(2) . . ?
C11B P1B C41B 100.7(2) . . ?
C31B P1B C41B 102.4(2) . . ?
C11B P1B Cu1B 113.86(16) . . ?
C31B P1B Cu1B 110.98(15) . . ?
C41B P1B Cu1B 122.73(17) . . ?
C51B P2B C21B 102.4(2) . . ?
C51B P2B C61B 103.5(2) . . ?
C21B P2B C61B 103.0(2) . . ?
C51B P2B Cu1B 116.70(16) . . ?
C21B P2B Cu1B 116.84(16) . . ?
C61B P2B Cu1B 112.56(16) . . ?
C12B O1B C22B 118.6(4) . . ?
C201 N1B C212 119.4(4) . . ?
C201 N1B Cu1B 129.0(4) . . ?
C212 N1B Cu1B 110.0(3) . . ?
C210 N2B C211 118.1(4) . . ?
C210 N2B Cu1B 131.8(3) . . ?
C211 N2B Cu1B 108.8(3) . . ?
C16B C11B C12B 118.4(4) . . ?
C16B C11B P1B 124.2(4) . . ?
C12B C11B P1B 117.1(4) . . ?
O1B C12B C13B 123.0(4) . . ?
O1B C12B C11B 115.0(4) . . ?
C13B C12B C11B 122.0(5) . . ?
C12B C13B C14B 119.4(5) . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B H13B 120.3 . . ?
C13B C14B C15B 119.9(5) . . ?
C13B C14B H14B 120.1 . . ?
C15B C14B H14B 120.1 . . ?
C14B C15B C16B 120.2(5) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C11B C16B C15B 120.2(5) . . ?
C11B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C26B C21B C22B 117.2(4) . . ?
C26B C21B P2B 124.4(4) . . ?
C22B C21B P2B 118.3(4) . . ?
C23B C22B O1B 118.6(4) . . ?
C23B C22B C21B 122.7(5) . . ?
O1B C22B C21B 118.5(4) . . ?
C22B C23B C24B 118.8(5) . . ?
C22B C23B H23B 120.6 . . ?
C24B C23B H23B 120.6 . . ?
C25B C24B C23B 119.9(5) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C24B C25B C26B 120.2(5) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C21B C26B C25B 121.2(5) . . ?
C21B C26B H26B 119.4 . . ?
C25B C26B H26B 119.4 . . ?
C36B C31B C32B 119.5(5) . . ?
C36B C31B P1B 117.1(4) . . ?
C32B C31B P1B 123.3(4) . . ?
C33B C32B C31B 120.5(5) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C32B C33B C34B 120.8(5) . . ?
C32B C33B H33B 119.6 . . ?
C34B C33B H33B 119.6 . . ?
C33B C34B C35B 118.4(5) . . ?
C33B C34B H34B 120.8 . . ?
C35B C34B H34B 120.8 . . ?
C34B C35B C36B 120.9(5) . . ?
C34B C35B H35B 119.5 . . ?
C36B C35B H35B 119.5 . . ?
C31B C36B C35B 119.9(5) . . ?
C31B C36B H36B 120.1 . . ?
C35B C36B H36B 120.1 . . ?
C46B C41B C42B 119.7(4) . . ?
C46B C41B P1B 121.1(4) . . ?
C42B C41B P1B 119.1(4) . . ?
C43B C42B C41B 120.3(5) . . ?
C43B C42B H42B 119.9 . . ?
C41B C42B H42B 119.9 . . ?
C42B C43B C44B 120.1(5) . . ?
C42B C43B H43B 119.9 . . ?
C44B C43B H43B 119.9 . . ?
C43B C44B C45B 119.7(5) . . ?
C43B C44B H44B 120.1 . . ?
C45B C44B H44B 120.1 . . ?
C46B C45B C44B 119.7(5) . . ?
C46B C45B H45B 120.1 . . ?
C44B C45B H45B 120.1 . . ?
C41B C46B C45B 120.3(5) . . ?
C41B C46B H46B 119.8 . . ?
C45B C46B H46B 119.9 . . ?
C52B C51B C56B 119.6(5) . . ?
C52B C51B P2B 117.1(4) . . ?
C56B C51B P2B 123.3(4) . . ?
C53B C52B C51B 120.4(5) . . ?
C53B C52B H52B 119.8 . . ?
C51B C52B H52B 119.8 . . ?
C54B C53B C52B 119.7(5) . . ?
C54B C53B H53B 120.1 . . ?
C52B C53B H53B 120.1 . . ?
C55B C54B C53B 120.2(5) . . ?
C55B C54B H54B 119.9 . . ?
C53B C54B H54B 119.9 . . ?
C54B C55B C56B 120.9(5) . . ?
C54B C55B H55B 119.5 . . ?
C56B C55B H55B 119.5 . . ?
C55B C56B C51B 119.2(5) . . ?
C55B C56B H56B 120.4 . . ?
C51B C56B H56B 120.4 . . ?
C62B C61B C66B 119.6(4) . . ?
C62B C61B P2B 122.6(4) . . ?
C66B C61B P2B 117.7(4) . . ?
C61B C62B C63B 120.0(5) . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C64B C63B C62B 120.6(5) . . ?
C64B C63B H63B 119.7 . . ?
C62B C63B H63B 119.7 . . ?
C63B C64B C65B 119.9(5) . . ?
C63B C64B H64B 120.1 . . ?
C65B C64B H64B 120.1 . . ?
C66B C65B C64B 119.8(5) . . ?
C66B C65B H65B 120.1 . . ?
C64B C65B H65B 120.1 . . ?
C65B C66B C61B 120.1(5) . . ?
C65B C66B H66B 119.9 . . ?
C61B C66B H66B 119.9 . . ?
N1B C201 C202 121.1(5) . . ?
N1B C201 C213 118.8(5) . . ?
C202 C201 C213 120.1(5) . . ?
C203 C202 C201 120.0(5) . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 C204 120.0(5) . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 C212 117.0(5) . . ?
C203 C204 C205 123.1(5) . . ?
C212 C204 C205 119.9(6) . . ?
C206 C205 C204 120.8(5) . . ?
C206 C205 H205 119.6 . . ?
C204 C205 H205 119.6 . . ?
C205 C206 C207 120.3(5) . . ?
C205 C206 H206 119.9 . . ?
C207 C206 H206 119.9 . . ?
C211 C207 C208 117.9(5) . . ?
C211 C207 C206 120.2(6) . . ?
C208 C207 C206 121.9(5) . . ?
C209 C208 C207 119.5(5) . . ?
C209 C208 H208 120.3 . . ?
C207 C208 H208 120.3 . . ?
C208 C209 C210 119.3(5) . . ?
C208 C209 H209 120.4 . . ?
C210 C209 H209 120.4 . . ?
N2B C210 C209 122.1(5) . . ?
N2B C210 C214 118.7(4) . . ?
C209 C210 C214 119.1(5) . . ?
N2B C211 C207 122.7(5) . . ?
N2B C211 C212 117.3(4) . . ?
C207 C211 C212 119.9(5) . . ?
N1B C212 C204 122.6(5) . . ?
N1B C212 C211 118.4(4) . . ?
C204 C212 C211 118.9(5) . . ?
C201 C213 H21A 109.5 . . ?
C201 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
C201 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C210 C214 H21D 109.5 . . ?
C210 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
C210 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
F14 P1 F16 90.75(18) . . ?
F14 P1 F11 90.34(18) . . ?
F16 P1 F11 90.38(18) . . ?
F14 P1 F15 90.85(19) . . ?
F16 P1 F15 178.4(2) . . ?
F11 P1 F15 89.69(18) . . ?
F14 P1 F13 89.73(19) . . ?
F16 P1 F13 90.83(19) . . ?
F11 P1 F13 178.8(2) . . ?
F15 P1 F13 89.11(19) . . ?
F14 P1 F12 179.4(2) . . ?
F16 P1 F12 89.06(18) . . ?
F11 P1 F12 90.19(18) . . ?
F15 P1 F12 89.34(18) . . ?
F13 P1 F12 89.74(19) . . ?
F23 P2 F24 91.7(3) . . ?
F23 P2 F25 90.5(3) . . ?
F24 P2 F25 88.8(2) . . ?
F23 P2 F21 178.8(3) . . ?
F24 P2 F21 89.5(3) . . ?
F25 P2 F21 89.5(3) . . ?
F23 P2 F22 89.8(3) . . ?
F24 P2 F22 178.4(3) . . ?
F25 P2 F22 90.7(2) . . ?
F21 P2 F22 89.0(3) . . ?
F23 P2 F26 90.3(3) . . ?
F24 P2 F26 91.7(2) . . ?
F25 P2 F26 179.0(3) . . ?
F21 P2 F26 89.7(3) . . ?
F22 P2 F26 88.8(2) . . ?
N1 C11 C12 175.9(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C21 C22 169.3(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Cu1A N2A 2.072(4) . ?
Cu1A N1A 2.130(4) . ?
Cu1A P2A 2.2563(13) . ?
Cu1A P1A 2.3132(13) . ?
P1A C41A 1.820(5) . ?
P1A C31A 1.820(5) . ?
P1A C11A 1.822(5) . ?
P2A C51A 1.830(5) . ?
P2A C21A 1.833(5) . ?
P2A C61A 1.836(5) . ?
O1A C12A 1.393(6) . ?
O1A C22A 1.403(6) . ?
N1A C101 1.333(6) . ?
N1A C112 1.362(6) . ?
N2A C110 1.336(6) . ?
N2A C111 1.361(6) . ?
C11A C12A 1.393(7) . ?
C11A C16A 1.405(6) . ?
C12A C13A 1.386(7) . ?
C13A C14A 1.385(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.379(8) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.393(7) . ?
C21A C26A 1.404(7) . ?
C22A C23A 1.382(7) . ?
C23A C24A 1.388(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.382(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.386(7) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.393(7) . ?
C31A C32A 1.399(7) . ?
C32A C33A 1.402(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.380(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.384(8) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.403(7) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C42A 1.398(7) . ?
C41A C46A 1.405(7) . ?
C42A C43A 1.401(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.381(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.383(8) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.394(7) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.394(6) . ?
C51A C52A 1.401(7) . ?
C52A C53A 1.387(7) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.378(8) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.379(8) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.381(7) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C61A C66A 1.378(8) . ?
C61A C62A 1.398(8) . ?
C62A C63A 1.393(8) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.380(11) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.362(11) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.407(9) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C101 C102 1.411(7) . ?
C101 C113 1.498(7) . ?
C102 C103 1.361(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.418(7) . ?
C103 H103 0.9500 . ?
C104 C112 1.416(7) . ?
C104 C105 1.425(7) . ?
C105 C106 1.367(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.422(7) . ?
C106 H106 0.9500 . ?
C107 C111 1.414(7) . ?
C107 C108 1.420(7) . ?
C108 C109 1.357(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.412(7) . ?
C109 H109 0.9500 . ?
C110 C114 1.494(7) . ?
C111 C112 1.443(6) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
Cu1B N1B 2.097(4) . ?
Cu1B N2B 2.130(4) . ?
Cu1B P2B 2.2566(13) . ?
Cu1B P1B 2.3297(13) . ?
P1B C11B 1.837(5) . ?
P1B C31B 1.837(5) . ?
P1B C41B 1.839(5) . ?
P2B C51B 1.831(5) . ?
P2B C21B 1.831(5) . ?
P2B C61B 1.837(5) . ?
O1B C12B 1.380(6) . ?
O1B C22B 1.394(6) . ?
N1B C201 1.329(7) . ?
N1B C212 1.363(7) . ?
N2B C210 1.324(7) . ?
N2B C211 1.376(6) . ?
C11B C16B 1.387(7) . ?
C11B C12B 1.401(6) . ?
C12B C13B 1.381(7) . ?
C13B C14B 1.385(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.397(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.401(7) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.391(7) . ?
C21B C22B 1.408(7) . ?
C22B C23B 1.384(7) . ?
C23B C24B 1.397(8) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.392(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.396(7) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.383(7) . ?
C31B C32B 1.394(7) . ?
C32B C33B 1.379(8) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.393(9) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.394(9) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.395(8) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C46B 1.388(7) . ?
C41B C42B 1.392(7) . ?
C42B C43B 1.385(7) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.395(8) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.397(7) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.395(7) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C52B 1.394(7) . ?
C51B C56B 1.404(7) . ?
C52B C53B 1.393(8) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.391(8) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.376(8) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.397(7) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61B C62B 1.386(7) . ?
C61B C66B 1.397(7) . ?
C62B C63B 1.392(7) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.377(8) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.394(8) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.391(7) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C201 C202 1.432(7) . ?
C201 C213 1.486(8) . ?
C202 C203 1.359(9) . ?
C202 H202 0.9500 . ?
C203 C204 1.412(9) . ?
C203 H203 0.9500 . ?
C204 C212 1.421(7) . ?
C204 C205 1.431(9) . ?
C205 C206 1.363(10) . ?
C205 H205 0.9500 . ?
C206 C207 1.439(8) . ?
C206 H206 0.9500 . ?
C207 C211 1.398(7) . ?
C207 C208 1.408(8) . ?
C208 C209 1.364(9) . ?
C208 H208 0.9500 . ?
C209 C210 1.428(7) . ?
C209 H209 0.9500 . ?
C210 C214 1.496(7) . ?
C211 C212 1.435(7) . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C214 H21D 0.9800 . ?
C214 H21E 0.9800 . ?
C214 H21F 0.9800 . ?
P1 F14 1.597(3) . ?
P1 F16 1.598(3) . ?
P1 F11 1.601(3) . ?
P1 F15 1.601(3) . ?
P1 F13 1.606(3) . ?
P1 F12 1.614(3) . ?
P2 F23 1.578(5) . ?
P2 F24 1.584(4) . ?
P2 F25 1.592(4) . ?
P2 F21 1.598(5) . ?
P2 F22 1.602(4) . ?
P2 F26 1.607(4) . ?
N1 C11 1.1374(11) . ?
C11 C12 1.4563(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C21 1.1404(12) . ?
C21 C22 1.4595(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C41A P1A C11A C12A 76.5(4) . . . . ?
C31A P1A C11A C12A -176.5(4) . . . . ?
Cu1A P1A C11A C12A -47.4(4) . . . . ?
C41A P1A C11A C16A -108.9(4) . . . . ?
C31A P1A C11A C16A -1.8(5) . . . . ?
Cu1A P1A C11A C16A 127.3(4) . . . . ?
C22A O1A C12A C13A -27.2(7) . . . . ?
C22A O1A C12A C11A 154.3(4) . . . . ?
C16A C11A C12A C13A -2.9(7) . . . . ?
P1A C11A C12A C13A 172.1(4) . . . . ?
C16A C11A C12A O1A 175.5(4) . . . . ?
P1A C11A C12A O1A -9.4(6) . . . . ?
O1A C12A C13A C14A -176.9(5) . . . . ?
C11A C12A C13A C14A 1.3(8) . . . . ?
C12A C13A C14A C15A 1.5(8) . . . . ?
C13A C14A C15A C16A -2.7(8) . . . . ?
C14A C15A C16A C11A 1.0(8) . . . . ?
C12A C11A C16A C15A 1.7(7) . . . . ?
P1A C11A C16A C15A -173.0(4) . . . . ?
C51A P2A C21A C22A 85.7(4) . . . . ?
C61A P2A C21A C22A -166.2(4) . . . . ?
Cu1A P2A C21A C22A -41.0(4) . . . . ?
C51A P2A C21A C26A -92.1(4) . . . . ?
C61A P2A C21A C26A 16.0(5) . . . . ?
Cu1A P2A C21A C26A 141.2(4) . . . . ?
C26A C21A C22A C23A -1.3(7) . . . . ?
P2A C21A C22A C23A -179.3(4) . . . . ?
C26A C21A C22A O1A -177.3(4) . . . . ?
P2A C21A C22A O1A 4.8(6) . . . . ?
C12A O1A C22A C23A 93.1(5) . . . . ?
C12A O1A C22A C21A -90.8(5) . . . . ?
C21A C22A C23A C24A 1.0(7) . . . . ?
O1A C22A C23A C24A 176.9(4) . . . . ?
C22A C23A C24A C25A 0.3(7) . . . . ?
C23A C24A C25A C26A -1.3(8) . . . . ?
C24A C25A C26A C21A 0.9(8) . . . . ?
C22A C21A C26A C25A 0.3(7) . . . . ?
P2A C21A C26A C25A 178.2(4) . . . . ?
C41A P1A C31A C36A -157.5(4) . . . . ?
C11A P1A C31A C36A 95.2(4) . . . . ?
Cu1A P1A C31A C36A -28.3(4) . . . . ?
C41A P1A C31A C32A 30.1(5) . . . . ?
C11A P1A C31A C32A -77.2(4) . . . . ?
Cu1A P1A C31A C32A 159.3(4) . . . . ?
C36A C31A C32A C33A 0.3(7) . . . . ?
P1A C31A C32A C33A 172.6(4) . . . . ?
C31A C32A C33A C34A -1.2(8) . . . . ?
C32A C33A C34A C35A 1.2(8) . . . . ?
C33A C34A C35A C36A -0.4(8) . . . . ?
C32A C31A C36A C35A 0.5(7) . . . . ?
P1A C31A C36A C35A -172.2(4) . . . . ?
C34A C35A C36A C31A -0.4(8) . . . . ?
C31A P1A C41A C42A -106.4(4) . . . . ?
C11A P1A C41A C42A -0.6(5) . . . . ?
Cu1A P1A C41A C42A 121.2(4) . . . . ?
C31A P1A C41A C46A 73.2(4) . . . . ?
C11A P1A C41A C46A 179.0(4) . . . . ?
Cu1A P1A C41A C46A -59.1(4) . . . . ?
C46A C41A C42A C43A 0.7(7) . . . . ?
P1A C41A C42A C43A -179.6(4) . . . . ?
C41A C42A C43A C44A -0.7(8) . . . . ?
C42A C43A C44A C45A 0.5(8) . . . . ?
C43A C44A C45A C46A -0.3(8) . . . . ?
C44A C45A C46A C41A 0.3(8) . . . . ?
C42A C41A C46A C45A -0.5(7) . . . . ?
P1A C41A C46A C45A 179.8(4) . . . . ?
C21A P2A C51A C56A -137.8(4) . . . . ?
C61A P2A C51A C56A 115.6(4) . . . . ?
Cu1A P2A C51A C56A -8.9(4) . . . . ?
C21A P2A C51A C52A 40.0(5) . . . . ?
C61A P2A C51A C52A -66.6(5) . . . . ?
Cu1A P2A C51A C52A 168.9(4) . . . . ?
C56A C51A C52A C53A -0.3(8) . . . . ?
P2A C51A C52A C53A -178.1(4) . . . . ?
C51A C52A C53A C54A -0.7(8) . . . . ?
C52A C53A C54A C55A 0.2(9) . . . . ?
C53A C54A C55A C56A 1.3(8) . . . . ?
C54A C55A C56A C51A -2.3(8) . . . . ?
C52A C51A C56A C55A 1.8(7) . . . . ?
P2A C51A C56A C55A 179.7(4) . . . . ?
C51A P2A C61A C66A -7.5(5) . . . . ?
C21A P2A C61A C66A -112.9(5) . . . . ?
Cu1A P2A C61A C66A 118.3(5) . . . . ?
C51A P2A C61A C62A 175.9(4) . . . . ?
C21A P2A C61A C62A 70.6(5) . . . . ?
Cu1A P2A C61A C62A -58.2(4) . . . . ?
C66A C61A C62A C63A 0.7(9) . . . . ?
P2A C61A C62A C63A 177.4(5) . . . . ?
C61A C62A C63A C64A -1.2(9) . . . . ?
C62A C63A C64A C65A 0.4(10) . . . . ?
C63A C64A C65A C66A 1.0(12) . . . . ?
C62A C61A C66A C65A 0.6(9) . . . . ?
P2A C61A C66A C65A -175.9(5) . . . . ?
C64A C65A C66A C61A -1.5(11) . . . . ?
C112 N1A C101 C102 4.2(7) . . . . ?
Cu1A N1A C101 C102 -163.9(4) . . . . ?
C112 N1A C101 C113 -176.2(4) . . . . ?
Cu1A N1A C101 C113 15.7(7) . . . . ?
N1A C101 C102 C103 -1.2(8) . . . . ?
C113 C101 C102 C103 179.3(5) . . . . ?
C101 C102 C103 C104 -1.8(8) . . . . ?
C102 C103 C104 C112 1.5(7) . . . . ?
C102 C103 C104 C105 -177.5(5) . . . . ?
C112 C104 C105 C106 -1.0(8) . . . . ?
C103 C104 C105 C106 178.0(5) . . . . ?
C104 C105 C106 C107 -1.3(8) . . . . ?
C105 C106 C107 C111 2.1(8) . . . . ?
C105 C106 C107 C108 -176.5(5) . . . . ?
C111 C107 C108 C109 -1.3(7) . . . . ?
C106 C107 C108 C109 177.4(5) . . . . ?
C107 C108 C109 C110 3.1(8) . . . . ?
C111 N2A C110 C109 -0.4(7) . . . . ?
Cu1A N2A C110 C109 162.6(4) . . . . ?
C111 N2A C110 C114 -180.0(5) . . . . ?
Cu1A N2A C110 C114 -17.0(7) . . . . ?
C108 C109 C110 N2A -2.2(8) . . . . ?
C108 C109 C110 C114 177.4(5) . . . . ?
C110 N2A C111 C107 2.2(7) . . . . ?
Cu1A N2A C111 C107 -163.8(4) . . . . ?
C110 N2A C111 C112 -177.3(4) . . . . ?
Cu1A N2A C111 C112 16.8(5) . . . . ?
C108 C107 C111 N2A -1.3(7) . . . . ?
C106 C107 C111 N2A 179.9(5) . . . . ?
C108 C107 C111 C112 178.1(4) . . . . ?
C106 C107 C111 C112 -0.7(7) . . . . ?
C101 N1A C112 C104 -4.5(7) . . . . ?
Cu1A N1A C112 C104 166.2(4) . . . . ?
C101 N1A C112 C111 173.7(4) . . . . ?
Cu1A N1A C112 C111 -15.6(5) . . . . ?
C103 C104 C112 N1A 1.6(7) . . . . ?
C105 C104 C112 N1A -179.4(4) . . . . ?
C103 C104 C112 C111 -176.6(4) . . . . ?
C105 C104 C112 C111 2.4(7) . . . . ?
N2A C111 C112 N1A -0.4(7) . . . . ?
C107 C111 C112 N1A -179.9(4) . . . . ?
N2A C111 C112 C104 177.9(4) . . . . ?
C107 C111 C112 C104 -1.6(7) . . . . ?
C31B P1B C11B C16B 111.2(4) . . . . ?
C41B P1B C11B C16B 5.4(5) . . . . ?
Cu1B P1B C11B C16B -127.8(4) . . . . ?
C31B P1B C11B C12B -76.1(4) . . . . ?
C41B P1B C11B C12B 178.1(4) . . . . ?
Cu1B P1B C11B C12B 44.9(4) . . . . ?
C22B O1B C12B C13B 29.9(7) . . . . ?
C22B O1B C12B C11B -152.3(4) . . . . ?
C16B C11B C12B O1B -179.2(4) . . . . ?
P1B C11B C12B O1B 7.6(6) . . . . ?
C16B C11B C12B C13B -1.3(8) . . . . ?
P1B C11B C12B C13B -174.5(4) . . . . ?
O1B C12B C13B C14B 179.6(5) . . . . ?
C11B C12B C13B C14B 2.0(8) . . . . ?
C12B C13B C14B C15B -1.6(8) . . . . ?
C13B C14B C15B C16B 0.6(9) . . . . ?
C12B C11B C16B C15B 0.3(7) . . . . ?
P1B C11B C16B C15B 173.0(4) . . . . ?
C14B C15B C16B C11B 0.0(8) . . . . ?
C51B P2B C21B C26B -5.5(5) . . . . ?
C61B P2B C21B C26B 101.7(4) . . . . ?
Cu1B P2B C21B C26B -134.4(4) . . . . ?
C51B P2B C21B C22B 170.3(4) . . . . ?
C61B P2B C21B C22B -82.5(4) . . . . ?
Cu1B P2B C21B C22B 41.4(4) . . . . ?
C12B O1B C22B C23B -95.9(5) . . . . ?
C12B O1B C22B C21B 88.8(5) . . . . ?
C26B C21B C22B C23B 0.4(7) . . . . ?
P2B C21B C22B C23B -175.7(4) . . . . ?
C26B C21B C22B O1B 175.5(4) . . . . ?
P2B C21B C22B O1B -0.6(6) . . . . ?
O1B C22B C23B C24B -177.1(5) . . . . ?
C21B C22B C23B C24B -2.0(8) . . . . ?
C22B C23B C24B C25B 1.6(8) . . . . ?
C23B C24B C25B C26B 0.3(8) . . . . ?
C22B C21B C26B C25B 1.5(7) . . . . ?
P2B C21B C26B C25B 177.4(4) . . . . ?
C24B C25B C26B C21B -1.9(8) . . . . ?
C11B P1B C31B C36B -173.3(4) . . . . ?
C41B P1B C31B C36B -68.8(4) . . . . ?
Cu1B P1B C31B C36B 63.8(4) . . . . ?
C11B P1B C31B C32B 11.0(5) . . . . ?
C41B P1B C31B C32B 115.5(4) . . . . ?
Cu1B P1B C31B C32B -111.9(4) . . . . ?
C36B C31B C32B C33B -0.2(7) . . . . ?
P1B C31B C32B C33B 175.3(4) . . . . ?
C31B C32B C33B C34B 1.0(8) . . . . ?
C32B C33B C34B C35B -0.2(8) . . . . ?
C33B C34B C35B C36B -1.5(8) . . . . ?
C32B C31B C36B C35B -1.4(7) . . . . ?
P1B C31B C36B C35B -177.2(4) . . . . ?
C34B C35B C36B C31B 2.3(8) . . . . ?
C11B P1B C41B C46B 75.5(4) . . . . ?
C31B P1B C41B C46B -31.7(4) . . . . ?
Cu1B P1B C41B C46B -156.9(3) . . . . ?
C11B P1B C41B C42B -102.2(4) . . . . ?
C31B P1B C41B C42B 150.6(4) . . . . ?
Cu1B P1B C41B C42B 25.4(5) . . . . ?
C46B C41B C42B C43B -3.8(7) . . . . ?
P1B C41B C42B C43B 173.9(4) . . . . ?
C41B C42B C43B C44B 2.0(8) . . . . ?
C42B C43B C44B C45B 0.2(8) . . . . ?
C43B C44B C45B C46B -0.5(8) . . . . ?
C42B C41B C46B C45B 3.5(7) . . . . ?
P1B C41B C46B C45B -174.2(4) . . . . ?
C44B C45B C46B C41B -1.3(8) . . . . ?
C21B P2B C51B C52B -102.6(4) . . . . ?
C61B P2B C51B C52B 150.5(4) . . . . ?
Cu1B P2B C51B C52B 26.3(4) . . . . ?
C21B P2B C51B C56B 79.1(4) . . . . ?
C61B P2B C51B C56B -27.8(5) . . . . ?
Cu1B P2B C51B C56B -152.0(4) . . . . ?
C56B C51B C52B C53B -2.1(7) . . . . ?
P2B C51B C52B C53B 179.5(4) . . . . ?
C51B C52B C53B C54B 1.7(8) . . . . ?
C52B C53B C54B C55B -1.3(8) . . . . ?
C53B C54B C55B C56B 1.3(9) . . . . ?
C54B C55B C56B C51B -1.6(8) . . . . ?
C52B C51B C56B C55B 2.0(7) . . . . ?
P2B C51B C56B C55B -179.7(4) . . . . ?
C51B P2B C61B C62B 77.1(5) . . . . ?
C21B P2B C61B C62B -29.4(5) . . . . ?
Cu1B P2B C61B C62B -156.1(4) . . . . ?
C51B P2B C61B C66B -99.3(4) . . . . ?
C21B P2B C61B C66B 154.2(4) . . . . ?
Cu1B P2B C61B C66B 27.5(4) . . . . ?
C66B C61B C62B C63B 0.2(8) . . . . ?
P2B C61B C62B C63B -176.2(4) . . . . ?
C61B C62B C63B C64B 0.9(8) . . . . ?
C62B C63B C64B C65B -0.4(9) . . . . ?
C63B C64B C65B C66B -1.1(8) . . . . ?
C64B C65B C66B C61B 2.2(8) . . . . ?
C62B C61B C66B C65B -1.7(8) . . . . ?
P2B C61B C66B C65B 174.8(4) . . . . ?
C212 N1B C201 C202 0.3(7) . . . . ?
Cu1B N1B C201 C202 -163.6(4) . . . . ?
C212 N1B C201 C213 178.9(5) . . . . ?
Cu1B N1B C201 C213 15.0(7) . . . . ?
N1B C201 C202 C203 0.8(8) . . . . ?
C213 C201 C202 C203 -177.8(5) . . . . ?
C201 C202 C203 C204 -1.3(9) . . . . ?
C202 C203 C204 C212 0.9(8) . . . . ?
C202 C203 C204 C205 -178.6(6) . . . . ?
C203 C204 C205 C206 178.1(5) . . . . ?
C212 C204 C205 C206 -1.4(8) . . . . ?
C204 C205 C206 C207 0.4(9) . . . . ?
C205 C206 C207 C211 0.4(8) . . . . ?
C205 C206 C207 C208 -179.2(5) . . . . ?
C211 C207 C208 C209 -4.4(7) . . . . ?
C206 C207 C208 C209 175.3(5) . . . . ?
C207 C208 C209 C210 1.2(8) . . . . ?
C211 N2B C210 C209 -6.9(7) . . . . ?
Cu1B N2B C210 C209 158.4(4) . . . . ?
C211 N2B C210 C214 171.2(4) . . . . ?
Cu1B N2B C210 C214 -23.5(7) . . . . ?
C208 C209 C210 N2B 4.7(8) . . . . ?
C208 C209 C210 C214 -173.3(5) . . . . ?
C210 N2B C211 C207 3.5(7) . . . . ?
Cu1B N2B C211 C207 -165.0(4) . . . . ?
C210 N2B C211 C212 -173.8(4) . . . . ?
Cu1B N2B C211 C212 17.8(5) . . . . ?
C208 C207 C211 N2B 2.2(7) . . . . ?
C206 C207 C211 N2B -177.5(5) . . . . ?
C208 C207 C211 C212 179.3(5) . . . . ?
C206 C207 C211 C212 -0.3(7) . . . . ?
C201 N1B C212 C204 -0.8(7) . . . . ?
Cu1B N1B C212 C204 165.9(4) . . . . ?
C201 N1B C212 C211 177.5(5) . . . . ?
Cu1B N1B C212 C211 -15.8(5) . . . . ?
C203 C204 C212 N1B 0.2(8) . . . . ?
C205 C204 C212 N1B 179.7(5) . . . . ?
C203 C204 C212 C211 -178.1(5) . . . . ?
C205 C204 C212 C211 1.5(8) . . . . ?
N2B C211 C212 N1B -1.7(7) . . . . ?
C207 C211 C212 N1B -179.0(4) . . . . ?
N2B C211 C212 C204 176.7(4) . . . . ?
C207 C211 C212 C204 -0.6(7) . . . . ?
