#------------------------------------------------------------------------------
#$Date: 2020-08-27 00:40:33 +0200 (jue 27 de ago de 2020) $
#$Revision: 255666 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/52/4135208.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_4135208
loop_
_publ_author_name
'Huang, Wen-Yu'
'Lu, Chun-Hua'
'Ghorai, Samir'
'Li, Bing'
'Li, Changkun'
_publ_section_title
;
 Regio- and Enantioselective Allylic Alkylation of Terminal Alkynes by
 Synergistic Rh/Cu Catalysis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c08283
_journal_year                    2020
_chemical_formula_moiety         'C30 H33 Cu I N2 O2 P'
_chemical_formula_sum            'C30 H33 Cu I N2 O2 P'
_chemical_formula_weight         674.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.385(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5663(7)
_cell_length_b                   12.6322(8)
_cell_length_c                   22.8317(14)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.39
_cell_measurement_theta_min      3.88
_cell_volume                     3044.8(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28687
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         1.937
_exptl_absorpt_coefficient_mu    9.685
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.4892
_refine_diff_density_max         3.349
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details
;
 Flack x determined using 2597 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.130(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10380
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0890
_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)+(0.1726P)²+3.8509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                7912
_reflns_number_total             10380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c08283_si_003.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4135208
_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   0.205
_shelx_estimated_absorpt_t_max   0.224
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
I1 I 0.38232(16) 0.53035(12) 0.29654(5) 0.0973(5) Uani 1 1 d . . . . .
Cu1 Cu 0.3428(3) 0.5051(2) 0.18848(11) 0.0716(6) Uani 1 1 d . . . . .
C1 C 0.3200(14) 0.4740(15) 0.0492(7) 0.065(4) Uani 1 1 d . . . . .
O1 O 0.1498(18) 0.7188(14) 0.0737(9) 0.110(5) Uani 1 1 d . . . . .
N1 N 0.2443(16) 0.6272(11) 0.1472(8) 0.077(4) Uani 1 1 d . . . . .
P1 P 0.4431(4) 0.4632(3) 0.10883(17) 0.0580(8) Uani 1 1 d . . . . .
I2 I 0.12603(17) 0.45716(13) 0.79152(5) 0.0999(5) Uani 1 1 d . . . . .
Cu2 Cu 0.1556(3) 0.48992(19) 0.68494(11) 0.0708(6) Uani 1 1 d . . . . .
C2 C 0.318(2) 0.4015(15) 0.0015(8) 0.075(5) Uani 1 1 d . . . . .
H2 H 0.379792 0.348922 0.000547 0.090 Uiso 1 1 calc R U . . .
O2 O 0.2301(15) 0.1776(10) 0.1772(8) 0.093(4) Uani 1 1 d . . . . .
N2 N 0.2469(14) 0.3554(11) 0.1734(6) 0.065(3) Uani 1 1 d . . . . .
P2 P 0.0442(4) 0.5374(3) 0.60465(16) 0.0561(8) Uani 1 1 d . . . . .
C3 C 0.225(3) 0.4080(19) -0.0441(7) 0.093(7) Uani 1 1 d . . . . .
H3 H 0.228648 0.362536 -0.076051 0.112 Uiso 1 1 calc R U . . .
N3 N 0.2603(14) 0.3776(11) 0.6417(7) 0.069(3) Uani 1 1 d . . . . .
O3 O 0.3473(19) 0.2969(14) 0.5683(9) 0.114(6) Uani 1 1 d . . . . .
C4 C 0.1354(16) 0.4759(19) -0.0420(10) 0.083(5) Uani 1 1 d . . . . .
H4 H 0.070696 0.475376 -0.070935 0.100 Uiso 1 1 calc R U . . .
N4 N 0.2454(13) 0.6414(10) 0.6758(6) 0.064(3) Uani 1 1 d . . . . .
O4 O 0.2557(13) 0.8189(10) 0.6860(8) 0.085(4) Uani 1 1 d . . . . .
C7 C 0.2107(18) 0.6301(13) 0.0922(8) 0.066(4) Uani 1 1 d . . . . .
C6 C 0.2218(18) 0.5491(16) 0.0481(8) 0.075(4) Uani 1 1 d . . . . .
C5 C 0.1331(18) 0.553(2) 0.0041(9) 0.086(6) Uani 1 1 d . . . . .
H5 H 0.070876 0.604914 0.003583 0.103 Uiso 1 1 calc R U . . .
C9 C 0.219(3) 0.7306(17) 0.1745(12) 0.100(8) Uani 1 1 d . . . . .
H9 H 0.171665 0.720565 0.210048 0.120 Uiso 1 1 calc R U . . .
C8 C 0.137(3) 0.787(2) 0.1275(14) 0.123(10) Uani 1 1 d . . . . .
H8A H 0.049136 0.790349 0.138627 0.147 Uiso 1 1 calc R U . . .
H8B H 0.167070 0.858200 0.120825 0.147 Uiso 1 1 calc R U . . .
C10 C 0.343(4) 0.785(2) 0.1895(16) 0.132(11) Uani 1 1 d . . . . .
H10 H 0.395141 0.735379 0.213298 0.158 Uiso 1 1 calc R U . . .
C12 C 0.322(5) 0.886(3) 0.2276(19) 0.166(16) Uani 1 1 d . . . . .
H12A H 0.401984 0.912087 0.242899 0.249 Uiso 1 1 calc R U . . .
H12B H 0.269193 0.868722 0.259545 0.249 Uiso 1 1 calc R U . . .
H12C H 0.281071 0.939936 0.203811 0.249 Uiso 1 1 calc R U . . .
C11 C 0.420(5) 0.817(3) 0.138(2) 0.173(18) Uani 1 1 d . . . . .
H11A H 0.448204 0.754864 0.118011 0.259 Uiso 1 1 calc R U . . .
H11B H 0.491371 0.858080 0.151322 0.259 Uiso 1 1 calc R U . . .
H11C H 0.367569 0.858611 0.111024 0.259 Uiso 1 1 calc R U . . .
C13 C 0.4913(17) 0.3238(13) 0.1079(7) 0.064(4) Uani 1 1 d . . . . .
C14 C 0.603(2) 0.2928(16) 0.0846(9) 0.078(5) Uani 1 1 d . . . . .
H14 H 0.650046 0.341709 0.064316 0.094 Uiso 1 1 calc R U . . .
C15 C 0.646(3) 0.189(2) 0.0908(14) 0.108(8) Uani 1 1 d . . . . .
H15 H 0.723217 0.171994 0.074970 0.129 Uiso 1 1 calc R U . . .
C16 C 0.584(2) 0.1144(16) 0.1179(11) 0.088(6) Uani 1 1 d . . . . .
H16 H 0.616588 0.046103 0.121496 0.106 Uiso 1 1 calc R U . . .
C17 C 0.468(2) 0.1414(15) 0.1409(10) 0.087(6) Uani 1 1 d . . . . .
H17 H 0.422493 0.089737 0.159792 0.105 Uiso 1 1 calc R U . . .
C19 C 0.2950(19) 0.2671(14) 0.1620(8) 0.070(4) Uani 1 1 d . . . . .
C18 C 0.4192(18) 0.2450(12) 0.1365(8) 0.066(4) Uani 1 1 d . . . . .
C22 C 0.015(2) 0.3703(17) 0.1547(10) 0.086(5) Uani 1 1 d . . . . .
H22 H 0.028696 0.445864 0.147709 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1181(19) 0.3343(16) 0.1968(9) 0.073(4) Uani 1 1 d . . . . .
H21 H 0.110956 0.373059 0.233738 0.088 Uiso 1 1 calc R U . . .
C20 C 0.125(2) 0.216(2) 0.2104(12) 0.092(6) Uani 1 1 d . . . . .
H20A H 0.140698 0.203478 0.251983 0.111 Uiso 1 1 calc R U . . .
H20B H 0.046842 0.180408 0.197895 0.111 Uiso 1 1 calc R U . . .
C23 C 0.018(3) 0.315(3) 0.0952(12) 0.119(10) Uani 1 1 d . . . . .
H23A H -0.051391 0.339990 0.070302 0.178 Uiso 1 1 calc R U . . .
H23B H 0.009794 0.239896 0.100587 0.178 Uiso 1 1 calc R U . . .
H23C H 0.096349 0.330226 0.077456 0.178 Uiso 1 1 calc R U . . .
C24 C -0.110(2) 0.361(3) 0.1824(14) 0.115(9) Uani 1 1 d . . . . .
H24A H -0.107229 0.397448 0.219180 0.172 Uiso 1 1 calc R U . . .
H24B H -0.128684 0.287240 0.188799 0.172 Uiso 1 1 calc R U . . .
H24C H -0.175047 0.390963 0.156896 0.172 Uiso 1 1 calc R U . . .
C25 C 0.5806(15) 0.5314(13) 0.0791(8) 0.066(4) Uani 1 1 d . . . . .
C26 C 0.600(2) 0.5462(18) 0.0199(10) 0.087(5) Uani 1 1 d . . . . .
H26 H 0.540887 0.523186 -0.008618 0.104 Uiso 1 1 calc R U . . .
C27 C 0.712(3) 0.598(2) 0.0047(15) 0.107(8) Uani 1 1 d . . . . .
H27 H 0.728659 0.604917 -0.034769 0.129 Uiso 1 1 calc R U . . .
C28 C 0.795(3) 0.636(2) 0.044(2) 0.128(12) Uani 1 1 d . . . . .
H28 H 0.867041 0.670760 0.031667 0.154 Uiso 1 1 calc R U . . .
C29 C 0.775(3) 0.623(2) 0.1038(17) 0.123(10) Uani 1 1 d . . . . .
H29 H 0.833463 0.648053 0.132288 0.148 Uiso 1 1 calc R U . . .
C30 C 0.664(2) 0.572(2) 0.1186(12) 0.093(6) Uani 1 1 d . . . . .
H30 H 0.645975 0.566905 0.158079 0.112 Uiso 1 1 calc R U . . .
C31 C 0.1650(15) 0.5379(16) 0.5474(6) 0.066(4) Uani 1 1 d . . . . .
C32 C 0.153(2) 0.6181(15) 0.5036(7) 0.071(4) Uani 1 1 d . . . . .
H32 H 0.087412 0.667242 0.504626 0.085 Uiso 1 1 calc R U . . .
C33 C 0.238(3) 0.623(2) 0.4598(9) 0.098(7) Uani 1 1 d . . . . .
H33 H 0.227919 0.671929 0.429715 0.118 Uiso 1 1 calc R U . . .
C34 C 0.339(3) 0.554(2) 0.4606(8) 0.101(8) Uani 1 1 d . . . . .
H34 H 0.399063 0.558728 0.432169 0.121 Uiso 1 1 calc R U . . .
C35 C 0.3503(18) 0.481(2) 0.5013(9) 0.094(7) Uani 1 1 d . . . . .
H35 H 0.418731 0.435344 0.500390 0.112 Uiso 1 1 calc R U . . .
C36 C 0.2644(16) 0.4693(17) 0.5467(7) 0.073(4) Uani 1 1 d . . . . .
C37 C 0.2858(17) 0.3832(15) 0.5889(8) 0.070(4) Uani 1 1 d . . . . .
C38 C 0.291(2) 0.2725(15) 0.6664(11) 0.086(6) Uani 1 1 d . . . . .
H38 H 0.342191 0.280748 0.702886 0.104 Uiso 1 1 calc R U . . .
C39 C 0.374(3) 0.225(2) 0.6183(15) 0.123(10) Uani 1 1 d . . . . .
H39A H 0.462664 0.226088 0.630445 0.148 Uiso 1 1 calc R U . . .
H39B H 0.348465 0.153105 0.608866 0.148 Uiso 1 1 calc R U . . .
C40 C 0.170(3) 0.2108(18) 0.6788(12) 0.098(7) Uani 1 1 d . . . . .
H40 H 0.121653 0.255112 0.705006 0.117 Uiso 1 1 calc R U . . .
C41 C 0.087(4) 0.189(3) 0.6276(18) 0.143(13) Uani 1 1 d . . . . .
H41A H 0.108543 0.234930 0.596006 0.214 Uiso 1 1 calc R U . . .
H41B H 0.000374 0.201981 0.637288 0.214 Uiso 1 1 calc R U . . .
H41C H 0.096034 0.116787 0.615974 0.214 Uiso 1 1 calc R U . . .
C42 C 0.204(5) 0.106(2) 0.714(2) 0.18(2) Uani 1 1 d . . . . .
H42A H 0.195468 0.046765 0.687680 0.276 Uiso 1 1 calc R U . . .
H42B H 0.146810 0.098254 0.745025 0.276 Uiso 1 1 calc R U . . .
H42C H 0.289134 0.110550 0.729400 0.276 Uiso 1 1 calc R U . . .
C43 C -0.0072(16) 0.6756(13) 0.6083(8) 0.065(4) Uani 1 1 d . . . . .
C44 C -0.1240(19) 0.7078(15) 0.5839(10) 0.077(5) Uani 1 1 d . . . . .
H44 H -0.173825 0.660042 0.562169 0.092 Uiso 1 1 calc R U . . .
C45 C -0.167(3) 0.813(2) 0.5920(14) 0.108(9) Uani 1 1 d . . . . .
H45 H -0.246625 0.831918 0.576167 0.129 Uiso 1 1 calc R U . . .
C46 C -0.099(2) 0.8827(15) 0.6210(10) 0.082(5) Uani 1 1 d . . . . .
H46 H -0.129359 0.951386 0.625032 0.098 Uiso 1 1 calc R U . . .
C47 C 0.0180(17) 0.8547(14) 0.6459(9) 0.073(4) Uani 1 1 d . . . . .
H47 H 0.065551 0.904779 0.667017 0.087 Uiso 1 1 calc R U . . .
C48 C 0.0648(17) 0.7540(13) 0.6398(8) 0.064(4) Uani 1 1 d . . . . .
C49 C 0.1938(18) 0.7307(13) 0.6675(8) 0.066(4) Uani 1 1 d . . . . .
C50 C 0.372(2) 0.7809(18) 0.7200(12) 0.089(6) Uani 1 1 d . . . . .
H50A H 0.363157 0.789245 0.761875 0.107 Uiso 1 1 calc R U . . .
H50B H 0.447107 0.818169 0.708376 0.107 Uiso 1 1 calc R U . . .
C51 C 0.3759(17) 0.6654(15) 0.7028(8) 0.070(4) Uani 1 1 d . . . . .
H51 H 0.389325 0.622497 0.738300 0.084 Uiso 1 1 calc R U . . .
C52 C 0.4777(19) 0.6373(16) 0.6596(10) 0.079(5) Uani 1 1 d . . . . .
H52 H 0.466082 0.562818 0.648613 0.095 Uiso 1 1 calc R U . . .
C53 C 0.465(2) 0.704(2) 0.6030(10) 0.094(6) Uani 1 1 d . . . . .
H53A H 0.522312 0.676832 0.574932 0.140 Uiso 1 1 calc R U . . .
H53B H 0.486086 0.776182 0.611817 0.140 Uiso 1 1 calc R U . . .
H53C H 0.379960 0.699658 0.587104 0.140 Uiso 1 1 calc R U . . .
C54 C 0.6102(18) 0.6491(19) 0.6870(12) 0.092(6) Uani 1 1 d . . . . .
H54A H 0.667665 0.604947 0.666543 0.138 Uiso 1 1 calc R U . . .
H54B H 0.610253 0.628114 0.727449 0.138 Uiso 1 1 calc R U . . .
H54C H 0.636564 0.721589 0.684461 0.138 Uiso 1 1 calc R U . . .
C55 C -0.0924(14) 0.4727(13) 0.5687(8) 0.065(4) Uani 1 1 d . . . . .
C56 C -0.1035(17) 0.4551(18) 0.5079(9) 0.081(5) Uani 1 1 d . . . . .
H56 H -0.038427 0.472243 0.483416 0.097 Uiso 1 1 calc R U . . .
C57 C -0.220(2) 0.409(2) 0.4855(14) 0.113(9) Uani 1 1 d . . . . .
H57 H -0.231702 0.398358 0.445373 0.135 Uiso 1 1 calc R U . . .
C58 C -0.314(2) 0.381(2) 0.5217(16) 0.115(10) Uani 1 1 d . . . . .
H58 H -0.388583 0.351110 0.505862 0.139 Uiso 1 1 calc R U . . .
C59 C -0.301(2) 0.397(3) 0.5824(18) 0.129(12) Uani 1 1 d . . . . .
H59 H -0.364107 0.376218 0.607102 0.155 Uiso 1 1 calc R U . . .
C60 C -0.192(2) 0.4421(19) 0.6043(13) 0.099(7) Uani 1 1 d . . . . .
H60 H -0.182821 0.453613 0.644461 0.118 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'
I I -0.3257 6.8362 '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
N1 Cu1 N2 110.8(6) . . ?
N1 Cu1 P1 93.0(5) . . ?
N2 Cu1 P1 84.1(4) . . ?
N1 Cu1 I1 114.5(5) . . ?
N2 Cu1 I1 109.0(4) . . ?
P1 Cu1 I1 140.87(17) . . ?
C6 C1 C2 115.8(17) . . ?
C6 C1 P1 124.0(14) . . ?
C2 C1 P1 120.2(14) . . ?
C7 O1 C8 106.1(17) . . ?
C7 N1 C9 109.8(17) . . ?
C7 N1 Cu1 125.3(11) . . ?
C9 N1 Cu1 124.3(16) . . ?
C13 P1 C25 102.8(8) . . ?
C13 P1 C1 104.5(8) . . ?
C25 P1 C1 103.6(7) . . ?
C13 P1 Cu1 112.5(6) . . ?
C25 P1 Cu1 127.2(6) . . ?
C1 P1 Cu1 104.0(5) . . ?
N3 Cu2 N4 108.4(6) . . ?
N3 Cu2 P2 93.8(4) . . ?
N4 Cu2 P2 84.3(4) . . ?
N3 Cu2 I2 116.2(4) . . ?
N4 Cu2 I2 108.3(4) . . ?
P2 Cu2 I2 139.90(16) . . ?
C3 C2 C1 121(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C19 O2 C20 105.1(15) . . ?
C19 N2 C21 107.2(15) . . ?
C19 N2 Cu1 128.1(13) . . ?
C21 N2 Cu1 121.4(11) . . ?
C55 P2 C43 102.5(8) . . ?
C55 P2 C31 103.7(7) . . ?
C43 P2 C31 104.0(9) . . ?
C55 P2 Cu2 129.3(6) . . ?
C43 P2 Cu2 111.6(6) . . ?
C31 P2 Cu2 103.0(5) . . ?
C4 C3 C2 121(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C37 N3 C38 111.6(16) . . ?
C37 N3 Cu2 124.2(12) . . ?
C38 N3 Cu2 123.1(14) . . ?
C37 O3 C39 107.5(19) . . ?
C3 C4 C5 121.1(18) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C49 N4 C51 105.2(14) . . ?
C49 N4 Cu2 128.3(12) . . ?
C51 N4 Cu2 122.4(11) . . ?
C49 O4 C50 105.8(14) . . ?
N1 C7 O1 115.9(16) . . ?
N1 C7 C6 129.1(16) . . ?
O1 C7 C6 115.0(17) . . ?
C5 C6 C1 122(2) . . ?
C5 C6 C7 114.9(19) . . ?
C1 C6 C7 123.2(18) . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N1 C9 C10 109(2) . . ?
N1 C9 C8 103(2) . . ?
C10 C9 C8 114(3) . . ?
N1 C9 H9 110.1 . . ?
C10 C9 H9 110.1 . . ?
C8 C9 H9 110.1 . . ?
O1 C8 C9 103.7(16) . . ?
O1 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
O1 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C9 C10 C11 116(3) . . ?
C9 C10 C12 111(3) . . ?
C11 C10 C12 108(3) . . ?
C9 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 C18 117.5(16) . . ?
C14 C13 P1 121.5(15) . . ?
C18 C13 P1 120.7(13) . . ?
C13 C14 C15 121(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 124(2) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 117.5(19) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 H16 121.3 . . ?
C16 C17 C18 122(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
N2 C19 O2 117.9(18) . . ?
N2 C19 C18 128.3(16) . . ?
O2 C19 C18 113.8(15) . . ?
C17 C18 C13 118.5(18) . . ?
C17 C18 C19 118.4(17) . . ?
C13 C18 C19 123.0(15) . . ?
C24 C22 C21 110(2) . . ?
C24 C22 C23 113(2) . . ?
C21 C22 C23 113(2) . . ?
C24 C22 H22 106.9 . . ?
C21 C22 H22 106.9 . . ?
C23 C22 H22 106.9 . . ?
C22 C21 N2 111.3(16) . . ?
C22 C21 C20 117.0(18) . . ?
N2 C21 C20 102.0(16) . . ?
C22 C21 H21 108.7 . . ?
N2 C21 H21 108.7 . . ?
C20 C21 H21 108.7 . . ?
O2 C20 C21 104.5(16) . . ?
O2 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
O2 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.1(18) . . ?
C30 C25 P1 115.9(16) . . ?
C26 C25 P1 124.9(15) . . ?
C25 C26 C27 117(2) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 H26 121.3 . . ?
C28 C27 C26 123(3) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C29 120(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 117(3) . . ?
C30 C29 H29 121.6 . . ?
C28 C29 H29 121.6 . . ?
C25 C30 C29 123(3) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C36 C31 C32 119.4(16) . . ?
C36 C31 P2 123.8(14) . . ?
C32 C31 P2 116.7(14) . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 124(2) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C31 C36 C35 117(2) . . ?
C31 C36 C37 124.3(16) . . ?
C35 C36 C37 118.4(19) . . ?
N3 C37 O3 114.4(18) . . ?
N3 C37 C36 130.0(16) . . ?
O3 C37 C36 115.5(17) . . ?
N3 C38 C40 111.0(17) . . ?
N3 C38 C39 101(2) . . ?
C40 C38 C39 116(2) . . ?
N3 C38 H38 109.5 . . ?
C40 C38 H38 109.5 . . ?
C39 C38 H38 109.5 . . ?
O3 C39 C38 102.6(18) . . ?
O3 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
O3 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.2 . . ?
C41 C40 C38 115(3) . . ?
C41 C40 C42 111(3) . . ?
C38 C40 C42 110(3) . . ?
C41 C40 H40 106.4 . . ?
C38 C40 H40 106.4 . . ?
C42 C40 H40 106.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 116.4(16) . . ?
C44 C43 P2 121.3(14) . . ?
C48 C43 P2 122.1(13) . . ?
C43 C44 C45 120(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 122(2) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 120.0(19) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.9(18) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 120.5(17) . . ?
C47 C48 C49 117.5(16) . . ?
C43 C48 C49 122.0(14) . . ?
N4 C49 O4 119.2(17) . . ?
N4 C49 C48 127.9(15) . . ?
O4 C49 C48 112.8(14) . . ?
O4 C50 C51 101.8(16) . . ?
O4 C50 H50A 111.4 . . ?
C51 C50 H50A 111.4 . . ?
O4 C50 H50B 111.4 . . ?
C51 C50 H50B 111.4 . . ?
H50A C50 H50B 109.3 . . ?
C50 C51 N4 105.3(15) . . ?
C50 C51 C52 114.7(17) . . ?
N4 C51 C52 110.1(15) . . ?
C50 C51 H51 108.9 . . ?
N4 C51 H51 108.9 . . ?
C52 C51 H51 108.9 . . ?
C54 C52 C51 111.9(18) . . ?
C54 C52 C53 109.7(19) . . ?
C51 C52 C53 112.1(17) . . ?
C54 C52 H52 107.7 . . ?
C51 C52 H52 107.7 . . ?
C53 C52 H52 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 119.5(18) . . ?
C56 C55 P2 123.2(14) . . ?
C60 C55 P2 117.3(16) . . ?
C55 C56 C57 117(2) . . ?
C55 C56 H56 121.6 . . ?
C57 C56 H56 121.6 . . ?
C58 C57 C56 122(3) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C59 121(2) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C60 C59 C58 118(3) . . ?
C60 C59 H59 120.9 . . ?
C58 C59 H59 120.9 . . ?
C59 C60 C55 123(3) . . ?
C59 C60 H60 118.5 . . ?
C55 C60 H60 118.5 . . ?
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
I1 Cu1 2.505(3) . ?
Cu1 N1 2.066(16) . ?
Cu1 N2 2.166(14) . ?
Cu1 P1 2.207(4) . ?
C1 C6 1.41(2) . ?
C1 C2 1.42(3) . ?
C1 P1 1.848(16) . ?
O1 C7 1.35(2) . ?
O1 C8 1.51(3) . ?
N1 C7 1.29(2) . ?
N1 C9 1.48(2) . ?
P1 C13 1.834(16) . ?
P1 C25 1.843(17) . ?
I2 Cu2 2.501(3) . ?
Cu2 N3 2.075(15) . ?
Cu2 N4 2.149(13) . ?
Cu2 P2 2.220(4) . ?
C2 C3 1.41(3) . ?
C2 H2 0.9300 . ?
O2 C19 1.37(2) . ?
O2 C20 1.45(3) . ?
N2 C19 1.26(2) . ?
N2 C21 1.51(2) . ?
P2 C55 1.823(16) . ?
P2 C43 1.831(16) . ?
P2 C31 1.866(16) . ?
C3 C4 1.28(3) . ?
C3 H3 0.9300 . ?
N3 C37 1.25(2) . ?
N3 C38 1.47(2) . ?
O3 C37 1.36(2) . ?
O3 C39 1.48(4) . ?
C4 C5 1.43(3) . ?
C4 H4 0.9300 . ?
N4 C49 1.26(2) . ?
N4 C51 1.52(2) . ?
O4 C49 1.35(2) . ?
O4 C50 1.50(3) . ?
C7 C6 1.44(3) . ?
C6 C5 1.35(3) . ?
C5 H5 0.9300 . ?
C9 C10 1.50(5) . ?
C9 C8 1.53(4) . ?
C9 H9 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.51(5) . ?
C10 C12 1.57(4) . ?
C10 H10 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.37(3) . ?
C13 C18 1.43(2) . ?
C14 C15 1.39(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.32(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.41(3) . ?
C17 H17 0.9300 . ?
C19 C18 1.48(3) . ?
C22 C24 1.49(3) . ?
C22 C21 1.50(3) . ?
C22 C23 1.53(4) . ?
C22 H22 0.9800 . ?
C21 C20 1.53(3) . ?
C21 H21 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.34(3) . ?
C25 C26 1.39(3) . ?
C26 C27 1.41(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.31(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.40(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.36(3) . ?
C31 C32 1.43(2) . ?
C32 C33 1.38(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.37(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.30(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.41(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.46(3) . ?
C38 C40 1.53(4) . ?
C38 C39 1.55(4) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.46(4) . ?
C40 C42 1.57(3) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.39(3) . ?
C43 C48 1.43(2) . ?
C44 C45 1.42(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.31(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.39(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.37(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.51(3) . ?
C50 C51 1.51(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.53(3) . ?
C51 H51 0.9800 . ?
C52 C54 1.52(3) . ?
C52 C53 1.54(3) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.41(3) . ?
C55 C60 1.41(3) . ?
C56 C57 1.44(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.37(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.40(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.36(4) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
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
C6 C1 P1 C13 152.7(15) . . . . ?
C2 C1 P1 C13 -25.1(15) . . . . ?
C6 C1 P1 C25 -100.0(16) . . . . ?
C2 C1 P1 C25 82.2(15) . . . . ?
C6 C1 P1 Cu1 34.6(16) . . . . ?
C2 C1 P1 Cu1 -143.2(12) . . . . ?
C6 C1 C2 C3 2(3) . . . . ?
P1 C1 C2 C3 179.7(14) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C9 N1 C7 O1 -7(3) . . . . ?
Cu1 N1 C7 O1 -178.3(14) . . . . ?
C9 N1 C7 C6 178(2) . . . . ?
Cu1 N1 C7 C6 6(3) . . . . ?
C8 O1 C7 N1 -2(3) . . . . ?
C8 O1 C7 C6 174(2) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
P1 C1 C6 C5 -179.0(15) . . . . ?
C2 C1 C6 C7 -178.5(16) . . . . ?
P1 C1 C6 C7 4(3) . . . . ?
N1 C7 C6 C5 151(2) . . . . ?
O1 C7 C6 C5 -25(3) . . . . ?
N1 C7 C6 C1 -31(3) . . . . ?
O1 C7 C6 C1 153.0(19) . . . . ?
C1 C6 C5 C4 2(3) . . . . ?
C7 C6 C5 C4 180.0(18) . . . . ?
C3 C4 C5 C6 -5(3) . . . . ?
C7 N1 C9 C10 -110(3) . . . . ?
Cu1 N1 C9 C10 62(3) . . . . ?
C7 N1 C9 C8 12(3) . . . . ?
Cu1 N1 C9 C8 -176.1(18) . . . . ?
C7 O1 C8 C9 10(3) . . . . ?
N1 C9 C8 O1 -13(3) . . . . ?
C10 C9 C8 O1 106(3) . . . . ?
N1 C9 C10 C11 66(3) . . . . ?
C8 C9 C10 C11 -48(3) . . . . ?
N1 C9 C10 C12 -171(3) . . . . ?
C8 C9 C10 C12 75(4) . . . . ?
C25 P1 C13 C14 -4.3(18) . . . . ?
C1 P1 C13 C14 103.6(16) . . . . ?
Cu1 P1 C13 C14 -144.3(14) . . . . ?
C25 P1 C13 C18 169.9(14) . . . . ?
C1 P1 C13 C18 -82.2(15) . . . . ?
Cu1 P1 C13 C18 30.0(16) . . . . ?
C18 C13 C14 C15 -3(3) . . . . ?
P1 C13 C14 C15 171.7(19) . . . . ?
C13 C14 C15 C16 1(4) . . . . ?
C14 C15 C16 C17 1(4) . . . . ?
C15 C16 C17 C18 -1(4) . . . . ?
C21 N2 C19 O2 -5(2) . . . . ?
Cu1 N2 C19 O2 153.8(14) . . . . ?
C21 N2 C19 C18 178.3(18) . . . . ?
Cu1 N2 C19 C18 -22(3) . . . . ?
C20 O2 C19 N2 -7(2) . . . . ?
C20 O2 C19 C18 169.9(17) . . . . ?
C16 C17 C18 C13 -1(3) . . . . ?
C16 C17 C18 C19 180(2) . . . . ?
C14 C13 C18 C17 2(3) . . . . ?
P1 C13 C18 C17 -172.1(15) . . . . ?
C14 C13 C18 C19 -178.0(17) . . . . ?
P1 C13 C18 C19 8(2) . . . . ?
N2 C19 C18 C17 164(2) . . . . ?
O2 C19 C18 C17 -12(3) . . . . ?
N2 C19 C18 C13 -15(3) . . . . ?
O2 C19 C18 C13 168.2(17) . . . . ?
C24 C22 C21 N2 -173(2) . . . . ?
C23 C22 C21 N2 60(2) . . . . ?
C24 C22 C21 C20 70(3) . . . . ?
C23 C22 C21 C20 -57(3) . . . . ?
C19 N2 C21 C22 -111.1(19) . . . . ?
Cu1 N2 C21 C22 88.0(17) . . . . ?
C19 N2 C21 C20 15(2) . . . . ?
Cu1 N2 C21 C20 -146.4(14) . . . . ?
C19 O2 C20 C21 15(2) . . . . ?
C22 C21 C20 O2 104(2) . . . . ?
N2 C21 C20 O2 -18(2) . . . . ?
C13 P1 C25 C30 -97.2(17) . . . . ?
C1 P1 C25 C30 154.3(16) . . . . ?
Cu1 P1 C25 C30 34.5(18) . . . . ?
C13 P1 C25 C26 85.7(17) . . . . ?
C1 P1 C25 C26 -22.9(18) . . . . ?
Cu1 P1 C25 C26 -142.6(15) . . . . ?
C30 C25 C26 C27 5(3) . . . . ?
P1 C25 C26 C27 -178.2(17) . . . . ?
C25 C26 C27 C28 -3(4) . . . . ?
C26 C27 C28 C29 2(4) . . . . ?
C27 C28 C29 C30 -2(4) . . . . ?
C26 C25 C30 C29 -5(4) . . . . ?
P1 C25 C30 C29 178(2) . . . . ?
C28 C29 C30 C25 3(4) . . . . ?
C55 P2 C31 C36 -102.4(15) . . . . ?
C43 P2 C31 C36 150.7(15) . . . . ?
Cu2 P2 C31 C36 34.1(16) . . . . ?
C55 P2 C31 C32 80.0(14) . . . . ?
C43 P2 C31 C32 -26.9(15) . . . . ?
Cu2 P2 C31 C32 -143.5(12) . . . . ?
C36 C31 C32 C33 3(3) . . . . ?
P2 C31 C32 C33 -179.5(15) . . . . ?
C31 C32 C33 C34 -4(3) . . . . ?
C32 C33 C34 C35 3(4) . . . . ?
C33 C34 C35 C36 -1(4) . . . . ?
C32 C31 C36 C35 -1(3) . . . . ?
P2 C31 C36 C35 -178.2(14) . . . . ?
C32 C31 C36 C37 -179.3(16) . . . . ?
P2 C31 C36 C37 3(3) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C34 C35 C36 C37 178(2) . . . . ?
C38 N3 C37 O3 -7(2) . . . . ?
Cu2 N3 C37 O3 -175.2(14) . . . . ?
C38 N3 C37 C36 176.1(19) . . . . ?
Cu2 N3 C37 C36 7(3) . . . . ?
C39 O3 C37 N3 -4(3) . . . . ?
C39 O3 C37 C36 173(2) . . . . ?
C31 C36 C37 N3 -32(3) . . . . ?
C35 C36 C37 N3 149(2) . . . . ?
C31 C36 C37 O3 150.5(19) . . . . ?
C35 C36 C37 O3 -28(3) . . . . ?
C37 N3 C38 C40 -109(2) . . . . ?
Cu2 N3 C38 C40 59(2) . . . . ?
C37 N3 C38 C39 14(2) . . . . ?
Cu2 N3 C38 C39 -177.5(17) . . . . ?
C37 O3 C39 C38 12(3) . . . . ?
N3 C38 C39 O3 -15(3) . . . . ?
C40 C38 C39 O3 105(3) . . . . ?
N3 C38 C40 C41 61(3) . . . . ?
C39 C38 C40 C41 -54(3) . . . . ?
N3 C38 C40 C42 -172(3) . . . . ?
C39 C38 C40 C42 74(3) . . . . ?
C55 P2 C43 C44 -2.8(18) . . . . ?
C31 P2 C43 C44 105.0(16) . . . . ?
Cu2 P2 C43 C44 -144.6(15) . . . . ?
C55 P2 C43 C48 172.2(15) . . . . ?
C31 P2 C43 C48 -80.0(16) . . . . ?
Cu2 P2 C43 C48 30.4(16) . . . . ?
C48 C43 C44 C45 -1(3) . . . . ?
P2 C43 C44 C45 173.9(18) . . . . ?
C43 C44 C45 C46 2(4) . . . . ?
C44 C45 C46 C47 -1(4) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C46 C47 C48 C43 -1(3) . . . . ?
C46 C47 C48 C49 179.2(19) . . . . ?
C44 C43 C48 C47 1(3) . . . . ?
P2 C43 C48 C47 -174.2(14) . . . . ?
C44 C43 C48 C49 -178.9(17) . . . . ?
P2 C43 C48 C49 6(2) . . . . ?
C51 N4 C49 O4 -4(2) . . . . ?
Cu2 N4 C49 O4 153.2(14) . . . . ?
C51 N4 C49 C48 177.7(17) . . . . ?
Cu2 N4 C49 C48 -25(3) . . . . ?
C50 O4 C49 N4 -7(2) . . . . ?
C50 O4 C49 C48 171.8(16) . . . . ?
C47 C48 C49 N4 167.1(19) . . . . ?
C43 C48 C49 N4 -13(3) . . . . ?
C47 C48 C49 O4 -11(2) . . . . ?
C43 C48 C49 O4 168.8(17) . . . . ?
C49 O4 C50 C51 14(2) . . . . ?
O4 C50 C51 N4 -16(2) . . . . ?
O4 C50 C51 C52 105.4(19) . . . . ?
C49 N4 C51 C50 13(2) . . . . ?
Cu2 N4 C51 C50 -146.0(15) . . . . ?
C49 N4 C51 C52 -111.4(18) . . . . ?
Cu2 N4 C51 C52 89.8(17) . . . . ?
C50 C51 C52 C54 68(2) . . . . ?
N4 C51 C52 C54 -174.0(16) . . . . ?
C50 C51 C52 C53 -56(2) . . . . ?
N4 C51 C52 C53 62(2) . . . . ?
C43 P2 C55 C56 94.5(16) . . . . ?
C31 P2 C55 C56 -13.5(17) . . . . ?
Cu2 P2 C55 C56 -133.4(14) . . . . ?
C43 P2 C55 C60 -83.8(16) . . . . ?
C31 P2 C55 C60 168.2(15) . . . . ?
Cu2 P2 C55 C60 48.3(17) . . . . ?
C60 C55 C56 C57 2(3) . . . . ?
P2 C55 C56 C57 -176.2(17) . . . . ?
C55 C56 C57 C58 -2(4) . . . . ?
C56 C57 C58 C59 0(4) . . . . ?
C57 C58 C59 C60 1(4) . . . . ?
C58 C59 C60 C55 -1(4) . . . . ?
C56 C55 C60 C59 -1(3) . . . . ?
P2 C55 C60 C59 178(2) . . . . ?
