#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:13:55 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518231.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_4518231
loop_
_publ_author_name
'Castillo, Juan-Carlos'
'Bravo, Nestor-Fabian'
'Tamayo, Lenka-Victoria'
'Mestizo, Paula-Daniela'
'Hurtado, John'
'Macías, Mario'
'Portilla, Jaime'
_publ_section_title
;
 Water-Compatible Synthesis of 1,2,3-Triazoles under Ultrasonic Conditions
 by a Cu(I) Complex-Mediated Click Reaction.
;
_journal_issue                   46
_journal_name_full               'ACS omega'
_journal_page_first              30148
_journal_page_last               30159
_journal_paper_doi               10.1021/acsomega.0c04592
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         ' C29 H31 Cu I N4 P'
_chemical_formula_sum            'C29 H31 Cu I N4 P'
_chemical_formula_weight         657.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                109.743(6)
_cell_angle_beta                 99.759(5)
_cell_angle_gamma                103.575(6)
_cell_formula_units_Z            4
_cell_length_a                   10.7747(8)
_cell_length_b                   15.4475(10)
_cell_length_c                   19.6421(12)
_cell_measurement_reflns_used    14942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9620
_cell_measurement_theta_min      3.5510
_cell_volume                     2878.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3072
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59943
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.952
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         12529
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8524
_reflns_number_total             12529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c04592_si_002.cif
_cod_data_source_block           shelxs_2
_cod_depositor_comments
'Adding full bibliography for 4518230--4518231.cif.'
_cod_original_formula_sum        ' C29 H31 Cu I N4 P'
_cod_database_code               4518231
_shelx_shelxl_version_number     2016/6
_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   0.585
_shelx_estimated_absorpt_t_max   0.803
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
C1A C 0.3595(4) 0.5395(3) 0.1428(2) 0.0487(9) Uani 1 1 d . . . . .
P1A P 0.32317(10) 0.49086(7) 0.21306(5) 0.0412(2) Uani 1 1 d . . . . .
Cu1A Cu 0.44020(5) 0.58457(3) 0.33013(3) 0.04368(14) Uani 1 1 d . . . . .
I1A I 0.69923(3) 0.59930(2) 0.33882(2) 0.05521(12) Uani 1 1 d . . . . .
N1A N 0.3964(3) 0.5575(2) 0.42202(17) 0.0402(7) Uani 1 1 d . . . . .
C1B C 0.8123(4) 0.0375(3) 0.1168(2) 0.0489(10) Uani 1 1 d . . . . .
Cu1B Cu 0.91786(5) 0.07872(3) 0.30556(3) 0.04418(14) Uani 1 1 d . . . . .
I1B I 1.17398(3) 0.08862(2) 0.31786(2) 0.05869(12) Uani 1 1 d . . . . .
P1B P 0.79699(10) -0.01154(7) 0.18917(6) 0.0417(2) Uani 1 1 d . . . . .
N1B N 0.8690(3) 0.0410(2) 0.39419(18) 0.0431(7) Uani 1 1 d . . . . .
C2B C 0.7063(5) 0.0443(4) 0.0708(3) 0.0704(13) Uani 1 1 d . U . . .
H2B H 0.621362 0.024719 0.076223 0.084 Uiso 1 1 calc R U . . .
N2B N 0.9269(3) 0.2208(2) 0.36322(18) 0.0456(7) Uani 1 1 d . . . . .
C2A C 0.4893(5) 0.5900(3) 0.1521(3) 0.0665(13) Uani 1 1 d . . . . .
H2A H 0.553735 0.602724 0.195295 0.080 Uiso 1 1 calc R U . . .
N2A N 0.4443(3) 0.7301(2) 0.38420(19) 0.0454(8) Uani 1 1 d . . . . .
C3B C 0.7265(6) 0.0800(4) 0.0168(3) 0.0891(16) Uani 1 1 d . U . . .
H3B H 0.654634 0.084513 -0.014037 0.107 Uiso 1 1 calc R U . . .
N3B N 0.9522(3) 0.2514(2) 0.43992(18) 0.0444(7) Uani 1 1 d . . . . .
C3A C 0.5254(6) 0.6221(4) 0.0984(4) 0.0863(17) Uani 1 1 d . . . . .
H3A H 0.613817 0.654390 0.104917 0.104 Uiso 1 1 calc R U . . .
N3A N 0.4781(3) 0.7656(2) 0.46126(18) 0.0455(8) Uani 1 1 d . . . . .
C4B C 0.8502(6) 0.1090(4) 0.0076(3) 0.0850(16) Uani 1 1 d . U . . .
H4B H 0.862116 0.131970 -0.029717 0.102 Uiso 1 1 calc R U . . .
N4B N 0.9285(3) 0.1092(2) 0.46546(17) 0.0438(7) Uani 1 1 d . . . . .
C4A C 0.4325(8) 0.6067(4) 0.0366(3) 0.096(2) Uani 1 1 d . U . . .
H4A H 0.456983 0.627289 0.000088 0.115 Uiso 1 1 calc R U . . .
N4A N 0.4558(3) 0.6274(2) 0.49182(17) 0.0426(7) Uani 1 1 d . . . . .
C5B C 0.9562(5) 0.1042(4) 0.0535(3) 0.0758(15) Uani 1 1 d . . . . .
H5B H 1.040753 0.123888 0.047594 0.091 Uiso 1 1 calc R U . . .
C5A C 0.3007(7) 0.5600(4) 0.0274(3) 0.101(2) Uani 1 1 d . . . . .
H5A H 0.236312 0.551615 -0.014378 0.121 Uiso 1 1 calc R U . . .
C6B C 0.9379(4) 0.0699(4) 0.1089(3) 0.0663(13) Uani 1 1 d . . . . .
H6B H 1.010755 0.068523 0.141090 0.080 Uiso 1 1 calc R U . . .
C6A C 0.2641(6) 0.5259(4) 0.0802(3) 0.0753(15) Uani 1 1 d . . . . .
H6A H 0.175499 0.493867 0.073443 0.090 Uiso 1 1 calc R U . . .
C7A C 0.3521(4) 0.3723(3) 0.1768(2) 0.0453(9) Uani 1 1 d . . . . .
C8A C 0.4618(4) 0.3660(3) 0.1498(3) 0.0619(12) Uani 1 1 d . . . . .
H8A H 0.515112 0.419801 0.145700 0.074 Uiso 1 1 calc R U . . .
C7B C 0.8309(4) -0.1252(3) 0.1463(2) 0.0461(9) Uani 1 1 d . . . . .
C9A C 0.4927(5) 0.2810(4) 0.1290(3) 0.0752(14) Uani 1 1 d . . . . .
H9A H 0.565491 0.277733 0.109806 0.090 Uiso 1 1 calc R U . . .
C8B C 0.7903(4) -0.1804(3) 0.0693(3) 0.0594(11) Uani 1 1 d . . . . .
H8B H 0.741518 -0.160273 0.037236 0.071 Uiso 1 1 calc R U . . .
C10A C 0.4188(5) 0.2016(4) 0.1360(3) 0.0730(14) Uani 1 1 d . . . . .
H10A H 0.441141 0.144694 0.122565 0.088 Uiso 1 1 calc R U . . .
C9B C 0.8214(5) -0.2640(4) 0.0400(3) 0.0793(15) Uani 1 1 d . . . . .
H9B H 0.792732 -0.300522 -0.011523 0.095 Uiso 1 1 calc R U . . .
C11A C 0.3094(5) 0.2073(3) 0.1635(3) 0.0723(14) Uani 1 1 d . . . . .
H11A H 0.257772 0.153557 0.168523 0.087 Uiso 1 1 calc R U . . .
C10B C 0.8950(6) -0.2946(4) 0.0866(4) 0.0909(18) Uani 1 1 d . . . . .
H10B H 0.916074 -0.351334 0.066842 0.109 Uiso 1 1 calc R U . . .
C12A C 0.2764(4) 0.2919(3) 0.1836(2) 0.0562(10) Uani 1 1 d . . . . .
H12A H 0.202575 0.294630 0.201849 0.067 Uiso 1 1 calc R U . . .
C11B C 0.9364(6) -0.2397(4) 0.1624(4) 0.0886(18) Uani 1 1 d . . . . .
H11B H 0.987107 -0.259316 0.194033 0.106 Uiso 1 1 calc R U . . .
C13A C 0.1433(4) 0.4646(3) 0.1962(2) 0.0472(9) Uani 1 1 d . . . . .
C12B C 0.9047(4) -0.1568(3) 0.1925(3) 0.0619(12) Uani 1 1 d . . . . .
H12B H 0.932651 -0.121309 0.244212 0.074 Uiso 1 1 calc R U . . .
C14A C 0.0485(4) 0.3869(4) 0.1352(3) 0.0600(11) Uani 1 1 d . . . . .
H14A H 0.074649 0.340342 0.101871 0.072 Uiso 1 1 calc R U . . .
C13B C 0.6191(4) -0.0440(3) 0.1803(2) 0.0455(9) Uani 1 1 d . . . . .
C15A C -0.0858(4) 0.3797(4) 0.1248(3) 0.0696(13) Uani 1 1 d . . . . .
H15A H -0.149250 0.327738 0.084733 0.084 Uiso 1 1 calc R U . . .
C14B C 0.5269(4) -0.1335(3) 0.1348(3) 0.0561(11) Uani 1 1 d . . . . .
H14B H 0.554280 -0.182387 0.104992 0.067 Uiso 1 1 calc R U . . .
C16A C -0.1239(5) 0.4483(4) 0.1731(3) 0.0704(14) Uani 1 1 d . . . . .
H16A H -0.213091 0.444126 0.164555 0.084 Uiso 1 1 calc R U . . .
C15B C 0.3944(4) -0.1508(4) 0.1334(3) 0.0675(13) Uani 1 1 d . . . . .
H15B H 0.333718 -0.211636 0.103290 0.081 Uiso 1 1 calc R U . . .
C17A C -0.0329(5) 0.5235(4) 0.2342(3) 0.0653(13) Uani 1 1 d . . . . .
H17A H -0.060304 0.569227 0.267484 0.078 Uiso 1 1 calc R U . . .
C16B C 0.3520(5) -0.0793(4) 0.1758(3) 0.0678(14) Uani 1 1 d . . . . .
H16B H 0.262563 -0.091126 0.173971 0.081 Uiso 1 1 calc R U . . .
C18A C 0.1009(4) 0.5310(3) 0.2461(2) 0.0540(10) Uani 1 1 d . . . . .
H18A H 0.162637 0.581371 0.288049 0.065 Uiso 1 1 calc R U . . .
C17B C 0.4407(5) 0.0090(4) 0.2205(3) 0.0686(13) Uani 1 1 d . . . . .
H17B H 0.411910 0.057781 0.249220 0.082 Uiso 1 1 calc R U . . .
C19A C 0.2293(4) 0.3958(3) 0.3679(3) 0.0614(12) Uani 1 1 d . . . . .
H19A H 0.214906 0.341991 0.382883 0.092 Uiso 1 1 calc R U . . .
H19B H 0.269860 0.382938 0.327209 0.092 Uiso 1 1 calc R U . . .
H19C H 0.145883 0.405007 0.351902 0.092 Uiso 1 1 calc R U . . .
C18B C 0.5748(5) 0.0267(4) 0.2237(3) 0.0617(12) Uani 1 1 d . . . . .
H18B H 0.635168 0.086957 0.255537 0.074 Uiso 1 1 calc R U . . .
C20A C 0.3183(4) 0.4851(3) 0.4328(2) 0.0448(9) Uani 1 1 d . . . . .
C19B C 0.7093(4) -0.1241(3) 0.3350(3) 0.0643(12) Uani 1 1 d . . . . .
H19D H 0.692343 -0.178488 0.349229 0.096 Uiso 1 1 calc R U . . .
H19E H 0.754399 -0.135837 0.296227 0.096 Uiso 1 1 calc R U . . .
H19F H 0.626828 -0.115205 0.316627 0.096 Uiso 1 1 calc R U . . .
C21A C 0.3297(4) 0.5088(3) 0.5087(2) 0.0515(10) Uani 1 1 d . . . . .
H21A H 0.285964 0.470158 0.530299 0.062 Uiso 1 1 calc R U . . .
C20B C 0.7936(4) -0.0356(3) 0.4013(3) 0.0485(10) Uani 1 1 d . . . . .
C22A C 0.4193(4) 0.6015(3) 0.5461(2) 0.0493(10) Uani 1 1 d . . . . .
C21B C 0.8067(4) -0.0168(4) 0.4772(3) 0.0588(12) Uani 1 1 d . . . . .
H21B H 0.765355 -0.058688 0.497047 0.071 Uiso 1 1 calc R U . . .
C23A C 0.4676(5) 0.6645(4) 0.6277(3) 0.0665(12) Uani 1 1 d . . . . .
H23A H 0.457176 0.625040 0.656331 0.100 Uiso 1 1 calc R U . . .
H23B H 0.417119 0.708518 0.639563 0.100 Uiso 1 1 calc R U . . .
H23C H 0.559606 0.700612 0.639841 0.100 Uiso 1 1 calc R U . . .
C22B C 0.8936(4) 0.0769(3) 0.5174(2) 0.0524(10) Uani 1 1 d . . . . .
C24A C 0.5473(4) 0.7185(3) 0.4989(2) 0.0428(8) Uani 1 1 d . . . . .
H24A H 0.585856 0.760661 0.551678 0.051 Uiso 1 1 calc R U . . .
H24B H 0.618645 0.705623 0.477106 0.051 Uiso 1 1 calc R U . . .
C23B C 0.9454(5) 0.1368(4) 0.6001(3) 0.0718(14) Uani 1 1 d . . . . .
H23D H 0.921069 0.096971 0.627134 0.108 Uiso 1 1 calc R U . . .
H23E H 0.907993 0.188793 0.612926 0.108 Uiso 1 1 calc R U . . .
H23F H 1.040269 0.162919 0.613140 0.108 Uiso 1 1 calc R U . . .
C25A C 0.3343(5) 0.7735(4) 0.2859(3) 0.0663(13) Uani 1 1 d . . . . .
H25A H 0.353244 0.835134 0.281721 0.099 Uiso 1 1 calc R U . . .
H25B H 0.240169 0.742090 0.269727 0.099 Uiso 1 1 calc R U . . .
H25C H 0.376212 0.733810 0.254891 0.099 Uiso 1 1 calc R U . . .
C24B C 1.0198(4) 0.2019(3) 0.4757(2) 0.0464(9) Uani 1 1 d . . . . .
H24C H 1.056793 0.241869 0.528929 0.056 Uiso 1 1 calc R U . . .
H24D H 1.092294 0.190810 0.454330 0.056 Uiso 1 1 calc R U . . .
C26A C 0.3864(4) 0.7884(3) 0.3660(2) 0.0499(10) Uani 1 1 d . . . . .
C25B C 0.8408(5) 0.2768(4) 0.2677(3) 0.0698(13) Uani 1 1 d . . . . .
H25D H 0.865980 0.340194 0.266849 0.105 Uiso 1 1 calc R U . . .
H25E H 0.746621 0.247111 0.247070 0.105 Uiso 1 1 calc R U . . .
H25F H 0.885377 0.237757 0.238304 0.105 Uiso 1 1 calc R U . . .
C27A C 0.3824(4) 0.8607(3) 0.4307(3) 0.0590(12) Uani 1 1 d . . . . .
H27A H 0.347064 0.910585 0.432287 0.071 Uiso 1 1 calc R U . . .
C26B C 0.8790(4) 0.2849(3) 0.3468(3) 0.0501(10) Uani 1 1 d . . . . .
C28A C 0.4393(4) 0.8453(3) 0.4906(3) 0.0520(10) Uani 1 1 d . . . . .
C27B C 0.8727(4) 0.3556(3) 0.4118(3) 0.0575(11) Uani 1 1 d . . . . .
H27B H 0.842795 0.408184 0.414504 0.069 Uiso 1 1 calc R U . . .
C29A C 0.4562(5) 0.8961(4) 0.5725(3) 0.0761(15) Uani 1 1 d . . . . .
H29A H 0.416571 0.946920 0.580414 0.114 Uiso 1 1 calc R U . . .
H29B H 0.549075 0.923268 0.598388 0.114 Uiso 1 1 calc R U . . .
H29C H 0.413997 0.850731 0.591510 0.114 Uiso 1 1 calc R U . . .
C29B C 0.9298(5) 0.3796(4) 0.5522(3) 0.0766(15) Uani 1 1 d . . . . .
H29D H 0.893670 0.432357 0.560929 0.115 Uiso 1 1 calc R U . . .
H29E H 1.021488 0.403760 0.580255 0.115 Uiso 1 1 calc R U . . .
H29F H 0.881488 0.332817 0.568038 0.115 Uiso 1 1 calc R U . . .
C28B C 0.9188(4) 0.3330(3) 0.4703(3) 0.0527(10) 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'
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'
I I -0.4742 1.8119 '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
C2A C1A C6A 118.5(4) . . ?
C2A C1A P1A 118.2(3) . . ?
C6A C1A P1A 123.3(4) . . ?
C13A P1A C1A 103.12(19) . . ?
C13A P1A C7A 106.27(19) . . ?
C1A P1A C7A 102.10(18) . . ?
C13A P1A Cu1A 115.00(14) . . ?
C1A P1A Cu1A 115.00(14) . . ?
C7A P1A Cu1A 113.92(13) . . ?
N1A Cu1A N2A 89.22(12) . . ?
N1A Cu1A P1A 122.42(9) . . ?
N2A Cu1A P1A 123.09(9) . . ?
N1A Cu1A I1A 108.06(8) . . ?
N2A Cu1A I1A 103.78(9) . . ?
P1A Cu1A I1A 107.85(3) . . ?
C20A N1A N4A 104.8(3) . . ?
C20A N1A Cu1A 136.6(3) . . ?
N4A N1A Cu1A 118.6(2) . . ?
C2B C1B C6B 118.8(4) . . ?
C2B C1B P1B 123.7(3) . . ?
C6B C1B P1B 117.5(3) . . ?
N2B Cu1B N1B 90.91(12) . . ?
N2B Cu1B P1B 124.10(9) . . ?
N1B Cu1B P1B 119.24(9) . . ?
N2B Cu1B I1B 103.67(9) . . ?
N1B Cu1B I1B 105.84(8) . . ?
P1B Cu1B I1B 110.28(3) . . ?
C7B P1B C13B 106.18(19) . . ?
C7B P1B C1B 100.10(19) . . ?
C13B P1B C1B 102.76(18) . . ?
C7B P1B Cu1B 114.74(13) . . ?
C13B P1B Cu1B 112.90(13) . . ?
C1B P1B Cu1B 118.49(14) . . ?
C20B N1B N4B 106.1(3) . . ?
C20B N1B Cu1B 137.3(3) . . ?
N4B N1B Cu1B 116.6(2) . . ?
C3B C2B C1B 119.8(5) . . ?
C3B C2B H2B 120.1 . . ?
C1B C2B H2B 120.1 . . ?
C26B N2B N3B 105.0(3) . . ?
C26B N2B Cu1B 135.8(3) . . ?
N3B N2B Cu1B 116.0(2) . . ?
C1A C2A C3A 121.3(5) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C26A N2A N3A 105.5(3) . . ?
C26A N2A Cu1A 135.7(3) . . ?
N3A N2A Cu1A 115.1(2) . . ?
C4B C3B C2B 121.2(5) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C28B N3B N2B 111.5(3) . . ?
C28B N3B C24B 130.3(3) . . ?
N2B N3B C24B 117.8(3) . . ?
C4A C3A C2A 120.0(6) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C28A N3A N2A 111.3(3) . . ?
C28A N3A C24A 129.7(3) . . ?
N2A N3A C24A 119.0(3) . . ?
C5B C4B C3B 119.6(5) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C22B N4B N1B 111.7(3) . . ?
C22B N4B C24B 129.6(4) . . ?
N1B N4B C24B 118.7(3) . . ?
C3A C4A C5A 120.0(5) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C22A N4A N1A 112.9(3) . . ?
C22A N4A C24A 128.9(3) . . ?
N1A N4A C24A 118.1(3) . . ?
C4B C5B C6B 119.9(5) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4A C5A C6A 120.4(6) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C1B C6B C5B 120.6(4) . . ?
C1B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C1A C6A C5A 119.8(5) . . ?
C1A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C12A C7A C8A 118.3(4) . . ?
C12A C7A P1A 121.8(3) . . ?
C8A C7A P1A 119.5(3) . . ?
C9A C8A C7A 120.8(4) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C12B C7B C8B 118.2(4) . . ?
C12B C7B P1B 118.5(3) . . ?
C8B C7B P1B 123.3(3) . . ?
C10A C9A C8A 121.1(5) . . ?
C10A C9A H9A 119.4 . . ?
C8A C9A H9A 119.4 . . ?
C9B C8B C7B 120.8(4) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C9A C10A C11A 118.6(4) . . ?
C9A C10A H10A 120.7 . . ?
C11A C10A H10A 120.7 . . ?
C8B C9B C10B 120.5(5) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C12A C11A C10A 120.7(4) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C11B C10B C9B 118.9(5) . . ?
C11B C10B H10B 120.6 . . ?
C9B C10B H10B 120.6 . . ?
C7A C12A C11A 120.5(4) . . ?
C7A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C12B C11B C10B 121.3(5) . . ?
C12B C11B H11B 119.3 . . ?
C10B C11B H11B 119.3 . . ?
C18A C13A C14A 118.8(4) . . ?
C18A C13A P1A 116.1(3) . . ?
C14A C13A P1A 125.0(3) . . ?
C11B C12B C7B 120.4(5) . . ?
C11B C12B H12B 119.8 . . ?
C7B C12B H12B 119.8 . . ?
C13A C14A C15A 119.5(5) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A H14A 120.2 . . ?
C18B C13B C14B 118.1(4) . . ?
C18B C13B P1B 116.5(3) . . ?
C14B C13B P1B 125.4(3) . . ?
C16A C15A C14A 120.3(5) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C15B C14B C13B 120.6(5) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C15A C16A C17A 121.0(4) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C16B C15B C14B 120.5(5) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C16A C17A C18A 119.5(5) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
C17B C16B C15B 119.8(4) . . ?
C17B C16B H16B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
C13A C18A C17A 120.8(4) . . ?
C13A C18A H18A 119.6 . . ?
C17A C18A H18A 119.6 . . ?
C16B C17B C18B 120.2(5) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C20A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C13B C18B C17B 120.8(5) . . ?
C13B C18B H18B 119.6 . . ?
C17B C18B H18B 119.6 . . ?
N1A C20A C21A 110.6(4) . . ?
N1A C20A C19A 121.0(4) . . ?
C21A C20A C19A 128.3(4) . . ?
C20B C19B H19D 109.5 . . ?
C20B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C20B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C20A C21A C22A 106.4(4) . . ?
C20A C21A H21A 126.8 . . ?
C22A C21A H21A 126.8 . . ?
N1B C20B C21B 109.8(4) . . ?
N1B C20B C19B 121.9(4) . . ?
C21B C20B C19B 128.3(4) . . ?
N4A C22A C21A 105.2(4) . . ?
N4A C22A C23A 124.5(4) . . ?
C21A C22A C23A 130.3(4) . . ?
C22B C21B C20B 106.7(4) . . ?
C22B C21B H21B 126.6 . . ?
C20B C21B H21B 126.6 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N4B C22B C21B 105.7(4) . . ?
N4B C22B C23B 122.8(4) . . ?
C21B C22B C23B 131.5(4) . . ?
N3A C24A N4A 110.1(3) . . ?
N3A C24A H24A 109.6 . . ?
N4A C24A H24A 109.6 . . ?
N3A C24A H24B 109.6 . . ?
N4A C24A H24B 109.6 . . ?
H24A C24A H24B 108.2 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N3B C24B N4B 110.5(3) . . ?
N3B C24B H24C 109.5 . . ?
N4B C24B H24C 109.5 . . ?
N3B C24B H24D 109.5 . . ?
N4B C24B H24D 109.5 . . ?
H24C C24B H24D 108.1 . . ?
N2A C26A C27A 110.1(4) . . ?
N2A C26A C25A 121.9(4) . . ?
C27A C26A C25A 128.0(4) . . ?
C26B C25B H25D 109.5 . . ?
C26B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C26B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C28A C27A C26A 107.7(4) . . ?
C28A C27A H27A 126.1 . . ?
C26A C27A H27A 126.1 . . ?
N2B C26B C27B 110.7(4) . . ?
N2B C26B C25B 121.0(4) . . ?
C27B C26B C25B 128.3(4) . . ?
C27A C28A N3A 105.4(4) . . ?
C27A C28A C29A 131.4(4) . . ?
N3A C28A C29A 123.2(4) . . ?
C28B C27B C26B 106.9(4) . . ?
C28B C27B H27B 126.6 . . ?
C26B C27B H27B 126.6 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N3B C28B C27B 106.0(4) . . ?
N3B C28B C29B 123.0(4) . . ?
C27B C28B C29B 131.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.380(6) . ?
C1A C6A 1.382(6) . ?
C1A P1A 1.836(4) . ?
P1A C13A 1.831(4) . ?
P1A C7A 1.849(4) . ?
P1A Cu1A 2.2100(11) . ?
Cu1A N1A 2.088(3) . ?
Cu1A N2A 2.123(3) . ?
Cu1A I1A 2.7175(5) . ?
N1A C20A 1.335(5) . ?
N1A N4A 1.354(4) . ?
C1B C2B 1.379(6) . ?
C1B C6B 1.382(6) . ?
C1B P1B 1.837(4) . ?
Cu1B N2B 2.071(3) . ?
Cu1B N1B 2.121(3) . ?
Cu1B P1B 2.2025(11) . ?
Cu1B I1B 2.6923(6) . ?
P1B C7B 1.825(4) . ?
P1B C13B 1.826(4) . ?
N1B C20B 1.333(5) . ?
N1B N4B 1.365(4) . ?
C2B C3B 1.377(6) . ?
C2B H2B 0.9300 . ?
N2B C26B 1.324(5) . ?
N2B N3B 1.373(4) . ?
C2A C3A 1.383(6) . ?
C2A H2A 0.9300 . ?
N2A C26A 1.316(5) . ?
N2A N3A 1.372(4) . ?
C3B C4B 1.366(7) . ?
C3B H3B 0.9300 . ?
N3B C28B 1.360(5) . ?
N3B C24B 1.436(5) . ?
C3A C4A 1.345(8) . ?
C3A H3A 0.9300 . ?
N3A C28A 1.367(5) . ?
N3A C24A 1.437(5) . ?
C4B C5B 1.364(7) . ?
C4B H4B 0.9300 . ?
N4B C22B 1.349(5) . ?
N4B C24B 1.461(5) . ?
C4A C5A 1.384(9) . ?
C4A H4A 0.9300 . ?
N4A C22A 1.345(5) . ?
N4A C24A 1.463(5) . ?
C5B C6B 1.385(6) . ?
C5B H5B 0.9300 . ?
C5A C6A 1.384(7) . ?
C5A H5A 0.9300 . ?
C6B H6B 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C12A 1.379(5) . ?
C7A C8A 1.385(6) . ?
C8A C9A 1.375(6) . ?
C8A H8A 0.9300 . ?
C7B C12B 1.389(6) . ?
C7B C8B 1.392(6) . ?
C9A C10A 1.360(7) . ?
C9A H9A 0.9300 . ?
C8B C9B 1.371(6) . ?
C8B H8B 0.9300 . ?
C10A C11A 1.386(7) . ?
C10A H10A 0.9300 . ?
C9B C10B 1.381(8) . ?
C9B H9B 0.9300 . ?
C11A C12A 1.382(6) . ?
C11A H11A 0.9300 . ?
C10B C11B 1.371(8) . ?
C10B H10B 0.9300 . ?
C12A H12A 0.9300 . ?
C11B C12B 1.368(6) . ?
C11B H11B 0.9300 . ?
C13A C18A 1.383(6) . ?
C13A C14A 1.399(6) . ?
C12B H12B 0.9300 . ?
C14A C15A 1.399(6) . ?
C14A H14A 0.9300 . ?
C13B C18B 1.380(6) . ?
C13B C14B 1.384(6) . ?
C15A C16A 1.360(7) . ?
C15A H15A 0.9300 . ?
C14B C15B 1.382(6) . ?
C14B H14B 0.9300 . ?
C16A C17A 1.369(7) . ?
C16A H16A 0.9300 . ?
C15B C16B 1.367(7) . ?
C15B H15B 0.9300 . ?
C17A C18A 1.391(6) . ?
C17A H17A 0.9300 . ?
C16B C17B 1.356(7) . ?
C16B H16B 0.9300 . ?
C18A H18A 0.9300 . ?
C17B C18B 1.391(6) . ?
C17B H17B 0.9300 . ?
C19A C20A 1.490(6) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C18B H18B 0.9300 . ?
C20A C21A 1.386(6) . ?
C19B C20B 1.485(6) . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C21A C22A 1.386(6) . ?
C21A H21A 0.9300 . ?
C20B C21B 1.393(6) . ?
C22A C23A 1.487(6) . ?
C21B C22B 1.391(6) . ?
C21B H21B 0.9300 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22B C23B 1.496(6) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C25A C26A 1.496(6) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C26A C27A 1.395(6) . ?
C25B C26B 1.492(6) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C27A C28A 1.354(6) . ?
C27A H27A 0.9300 . ?
C26B C27B 1.395(6) . ?
C28A C29A 1.488(6) . ?
C27B C28B 1.361(6) . ?
C27B H27B 0.9300 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C29B C28B 1.495(6) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
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
C2A C1A P1A C13A 163.4(3) . . . . ?
C6A C1A P1A C13A -18.4(4) . . . . ?
C2A C1A P1A C7A -86.5(4) . . . . ?
C6A C1A P1A C7A 91.7(4) . . . . ?
C2A C1A P1A Cu1A 37.4(4) . . . . ?
C6A C1A P1A Cu1A -144.4(4) . . . . ?
C2B C1B P1B C7B 109.5(4) . . . . ?
C6B C1B P1B C7B -70.9(4) . . . . ?
C2B C1B P1B C13B 0.2(5) . . . . ?
C6B C1B P1B C13B 179.8(4) . . . . ?
C2B C1B P1B Cu1B -125.0(4) . . . . ?
C6B C1B P1B Cu1B 54.6(4) . . . . ?
C6B C1B C2B C3B 1.9(8) . . . . ?
P1B C1B C2B C3B -178.5(4) . . . . ?
C6A C1A C2A C3A -3.4(7) . . . . ?
P1A C1A C2A C3A 174.9(4) . . . . ?
C1B C2B C3B C4B 0.1(9) . . . . ?
C26B N2B N3B C28B 0.7(4) . . . . ?
Cu1B N2B N3B C28B -162.2(3) . . . . ?
C26B N2B N3B C24B -173.0(3) . . . . ?
Cu1B N2B N3B C24B 24.1(4) . . . . ?
C1A C2A C3A C4A 1.9(8) . . . . ?
C26A N2A N3A C28A 0.8(4) . . . . ?
Cu1A N2A N3A C28A -161.0(3) . . . . ?
C26A N2A N3A C24A -178.3(3) . . . . ?
Cu1A N2A N3A C24A 19.9(4) . . . . ?
C2B C3B C4B C5B -1.1(10) . . . . ?
C20B N1B N4B C22B 0.9(4) . . . . ?
Cu1B N1B N4B C22B -178.2(2) . . . . ?
C20B N1B N4B C24B 179.2(3) . . . . ?
Cu1B N1B N4B C24B 0.1(4) . . . . ?
C2A C3A C4A C5A 1.1(9) . . . . ?
C20A N1A N4A C22A 0.7(4) . . . . ?
Cu1A N1A N4A C22A 179.8(2) . . . . ?
C20A N1A N4A C24A -178.9(3) . . . . ?
Cu1A N1A N4A C24A 0.2(4) . . . . ?
C3B C4B C5B C6B 0.1(9) . . . . ?
C3A C4A C5A C6A -2.4(9) . . . . ?
C2B C1B C6B C5B -3.0(8) . . . . ?
P1B C1B C6B C5B 177.4(4) . . . . ?
C4B C5B C6B C1B 2.0(8) . . . . ?
C2A C1A C6A C5A 2.0(7) . . . . ?
P1A C1A C6A C5A -176.2(4) . . . . ?
C4A C5A C6A C1A 0.8(9) . . . . ?
C13A P1A C7A C12A -36.8(4) . . . . ?
C1A P1A C7A C12A -144.5(3) . . . . ?
Cu1A P1A C7A C12A 90.9(3) . . . . ?
C13A P1A C7A C8A 150.7(3) . . . . ?
C1A P1A C7A C8A 43.0(4) . . . . ?
Cu1A P1A C7A C8A -81.6(4) . . . . ?
C12A C7A C8A C9A 1.2(7) . . . . ?
P1A C7A C8A C9A 174.0(4) . . . . ?
C13B P1B C7B C12B -111.5(4) . . . . ?
C1B P1B C7B C12B 141.9(3) . . . . ?
Cu1B P1B C7B C12B 14.0(4) . . . . ?
C13B P1B C7B C8B 70.7(4) . . . . ?
C1B P1B C7B C8B -35.8(4) . . . . ?
Cu1B P1B C7B C8B -163.8(3) . . . . ?
C7A C8A C9A C10A -1.6(8) . . . . ?
C12B C7B C8B C9B 0.6(6) . . . . ?
P1B C7B C8B C9B 178.4(4) . . . . ?
C8A C9A C10A C11A 1.1(8) . . . . ?
C7B C8B C9B C10B -0.7(8) . . . . ?
C9A C10A C11A C12A -0.1(8) . . . . ?
C8B C9B C10B C11B -0.1(9) . . . . ?
C8A C7A C12A C11A -0.3(6) . . . . ?
P1A C7A C12A C11A -172.9(4) . . . . ?
C10A C11A C12A C7A -0.2(7) . . . . ?
C9B C10B C11B C12B 0.9(10) . . . . ?
C1A P1A C13A C18A -102.0(3) . . . . ?
C7A P1A C13A C18A 151.0(3) . . . . ?
Cu1A P1A C13A C18A 24.0(4) . . . . ?
C1A P1A C13A C14A 74.1(4) . . . . ?
C7A P1A C13A C14A -32.9(4) . . . . ?
Cu1A P1A C13A C14A -159.9(3) . . . . ?
C10B C11B C12B C7B -1.0(9) . . . . ?
C8B C7B C12B C11B 0.3(7) . . . . ?
P1B C7B C12B C11B -177.6(4) . . . . ?
C18A C13A C14A C15A 1.9(6) . . . . ?
P1A C13A C14A C15A -174.1(3) . . . . ?
C7B P1B C13B C18B 165.2(3) . . . . ?
C1B P1B C13B C18B -90.1(3) . . . . ?
Cu1B P1B C13B C18B 38.7(4) . . . . ?
C7B P1B C13B C14B -13.6(4) . . . . ?
C1B P1B C13B C14B 91.1(4) . . . . ?
Cu1B P1B C13B C14B -140.1(3) . . . . ?
C13A C14A C15A C16A 0.8(7) . . . . ?
C18B C13B C14B C15B 0.0(6) . . . . ?
P1B C13B C14B C15B 178.8(3) . . . . ?
C14A C15A C16A C17A -2.5(8) . . . . ?
C13B C14B C15B C16B 1.2(7) . . . . ?
C15A C16A C17A C18A 1.5(8) . . . . ?
C14B C15B C16B C17B -1.0(7) . . . . ?
C14A C13A C18A C17A -2.9(6) . . . . ?
P1A C13A C18A C17A 173.5(3) . . . . ?
C16A C17A C18A C13A 1.2(7) . . . . ?
C15B C16B C17B C18B -0.4(7) . . . . ?
C14B C13B C18B C17B -1.4(7) . . . . ?
P1B C13B C18B C17B 179.7(4) . . . . ?
C16B C17B C18B C13B 1.6(7) . . . . ?
N4A N1A C20A C21A -0.8(4) . . . . ?
Cu1A N1A C20A C21A -179.6(3) . . . . ?
N4A N1A C20A C19A 176.4(3) . . . . ?
Cu1A N1A C20A C19A -2.4(6) . . . . ?
N1A C20A C21A C22A 0.6(5) . . . . ?
C19A C20A C21A C22A -176.4(4) . . . . ?
N4B N1B C20B C21B -1.0(4) . . . . ?
Cu1B N1B C20B C21B 177.8(3) . . . . ?
N4B N1B C20B C19B 178.0(4) . . . . ?
Cu1B N1B C20B C19B -3.2(6) . . . . ?
N1A N4A C22A C21A -0.4(4) . . . . ?
C24A N4A C22A C21A 179.2(3) . . . . ?
N1A N4A C22A C23A -179.2(4) . . . . ?
C24A N4A C22A C23A 0.4(6) . . . . ?
C20A C21A C22A N4A -0.1(4) . . . . ?
C20A C21A C22A C23A 178.6(4) . . . . ?
N1B C20B C21B C22B 0.8(5) . . . . ?
C19B C20B C21B C22B -178.1(4) . . . . ?
N1B N4B C22B C21B -0.4(4) . . . . ?
C24B N4B C22B C21B -178.4(4) . . . . ?
N1B N4B C22B C23B 179.5(4) . . . . ?
C24B N4B C22B C23B 1.4(6) . . . . ?
C20B C21B C22B N4B -0.3(4) . . . . ?
C20B C21B C22B C23B 179.9(4) . . . . ?
C28A N3A C24A N4A 106.0(4) . . . . ?
N2A N3A C24A N4A -75.1(4) . . . . ?
C22A N4A C24A N3A -117.4(4) . . . . ?
N1A N4A C24A N3A 62.1(4) . . . . ?
C28B N3B C24B N4B 110.0(4) . . . . ?
N2B N3B C24B N4B -77.7(4) . . . . ?
C22B N4B C24B N3B -120.6(4) . . . . ?
N1B N4B C24B N3B 61.4(4) . . . . ?
N3A N2A C26A C27A -0.2(4) . . . . ?
Cu1A N2A C26A C27A 156.0(3) . . . . ?
N3A N2A C26A C25A -179.8(4) . . . . ?
Cu1A N2A C26A C25A -23.7(6) . . . . ?
N2A C26A C27A C28A -0.5(5) . . . . ?
C25A C26A C27A C28A 179.1(4) . . . . ?
N3B N2B C26B C27B -0.3(4) . . . . ?
Cu1B N2B C26B C27B 157.4(3) . . . . ?
N3B N2B C26B C25B 179.2(4) . . . . ?
Cu1B N2B C26B C25B -23.1(6) . . . . ?
C26A C27A C28A N3A 0.9(5) . . . . ?
C26A C27A C28A C29A -176.5(5) . . . . ?
N2A N3A C28A C27A -1.1(5) . . . . ?
C24A N3A C28A C27A 177.9(4) . . . . ?
N2A N3A C28A C29A 176.6(4) . . . . ?
C24A N3A C28A C29A -4.4(7) . . . . ?
N2B C26B C27B C28B -0.2(5) . . . . ?
C25B C26B C27B C28B -179.6(4) . . . . ?
N2B N3B C28B C27B -0.8(5) . . . . ?
C24B N3B C28B C27B 171.9(4) . . . . ?
N2B N3B C28B C29B 177.1(4) . . . . ?
C24B N3B C28B C29B -10.2(7) . . . . ?
C26B C27B C28B N3B 0.6(5) . . . . ?
C26B C27B C28B C29B -177.1(5) . . . . ?
