#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:20:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179811 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/07/7010748.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_7010748
loop_
_publ_author_name
'Incarvito, Christopher'
'Lam, Matthew'
'Rhatigan, Brian'
'Rheingold, Arnold L.'
'Qin, C. Jin'
'Gavrilova, Anna L.'
'Bosnich, B.'
_publ_section_title
;
 Bimetallic reactivity. Preparations, properties and structures of
 complexes formed by unsymmetrical binucleating ligands bearing 4- and
 6-coordinate sites supported by alkoxide bridges
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3478
_journal_paper_doi               10.1039/b103164n
_journal_year                    2001
_chemical_formula_sum            'C34 H38 Cu2 F6 N5 O4 P'
_chemical_formula_weight         852.74
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9872(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0761(2)
_cell_length_b                   21.1395(2)
_cell_length_c                   19.3919(2)
_cell_measurement_temperature    173(2)
_cell_volume                     7338.14(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         12168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                10206
_reflns_number_total             12168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103164n.txt
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7338.14(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86079(2) 0.42851(2) 0.75284(3) 0.02331(15) Uani 1 1 d . . .
Cu2 Cu 0.99785(2) 0.343540(19) 0.80823(2) 0.01918(14) Uani 1 1 d . . .
Cu3 Cu 0.36670(2) 0.42888(2) 0.73325(2) 0.02045(14) Uani 1 1 d . . .
Cu4 Cu 0.50153(2) 0.342372(19) 0.78973(2) 0.01891(14) Uani 1 1 d . . .
O1 O 0.79249(15) 0.44108(13) 0.67005(15) 0.0308(6) Uani 1 1 d . . .
O2 O 0.93723(13) 0.41467(11) 0.83139(13) 0.0212(5) Uani 1 1 d . . .
O3 O 0.91842(13) 0.28114(11) 0.81386(14) 0.0250(6) Uani 1 1 d . . .
O4 O 0.81641(14) 0.33648(12) 0.76767(16) 0.0297(7) Uani 1 1 d . . .
N1 N 0.83078(17) 0.50771(14) 0.79721(17) 0.0246(7) Uani 1 1 d . . .
N2 N 1.04500(17) 0.36304(15) 0.92822(17) 0.0274(7) Uani 1 1 d . . .
N3 N 1.08310(16) 0.40637(14) 0.79245(18) 0.0244(7) Uani 1 1 d . . .
N4 N 1.05566(16) 0.28413(14) 0.75519(17) 0.0217(7) Uani 1 1 d . . .
N5 N 0.94132(17) 0.39469(14) 0.68141(17) 0.0239(7) Uani 1 1 d . . .
C1 C 0.74441(19) 0.48755(17) 0.6553(2) 0.0241(8) Uani 1 1 d . . .
C2 C 0.7000(2) 0.48874(18) 0.5889(2) 0.0281(9) Uani 1 1 d . . .
H2A H 0.7071 0.4567 0.5561 0.034 Uiso 1 1 calc R . .
C3 C 0.6467(2) 0.53506(19) 0.5703(2) 0.0326(9) Uani 1 1 d . . .
H3A H 0.6187 0.5346 0.5251 0.039 Uiso 1 1 calc R . .
C4 C 0.6336(2) 0.5827(2) 0.6177(2) 0.0362(10) Uani 1 1 d . . .
H4A H 0.5956 0.6134 0.6057 0.043 Uiso 1 1 calc R . .
C5 C 0.6775(2) 0.58389(19) 0.6826(2) 0.0329(10) Uani 1 1 d . . .
H5A H 0.6701 0.6167 0.7144 0.040 Uiso 1 1 calc R . .
C6 C 0.7333(2) 0.53744(17) 0.7029(2) 0.0235(8) Uani 1 1 d . . .
C7 C 0.7772(2) 0.54437(17) 0.7700(2) 0.0262(8) Uani 1 1 d . . .
H7A H 0.7657 0.5794 0.7973 0.031 Uiso 1 1 calc R . .
C8 C 0.8689(2) 0.52152(18) 0.8681(2) 0.0294(9) Uani 1 1 d . . .
H8A H 0.8445 0.5580 0.8877 0.035 Uiso 1 1 calc R . .
H8B H 0.9216 0.5328 0.8659 0.035 Uiso 1 1 calc R . .
C9 C 0.8656(2) 0.46383(18) 0.9152(2) 0.0281(9) Uani 1 1 d . . .
H9A H 0.8137 0.4478 0.9094 0.034 Uiso 1 1 calc R . .
H9B H 0.8785 0.4774 0.9643 0.034 Uiso 1 1 calc R . .
C10 C 0.9181(2) 0.40921(18) 0.9010(2) 0.0283(9) Uani 1 1 d . . .
H10A H 0.8927 0.3678 0.9060 0.034 Uiso 1 1 calc R . .
C11 C 0.9916(2) 0.41097(19) 0.9500(2) 0.0318(9) Uani 1 1 d . . .
H11A H 1.0139 0.4537 0.9494 0.038 Uiso 1 1 calc R . .
H11B H 0.9822 0.4019 0.9981 0.038 Uiso 1 1 calc R . .
C12 C 1.0554(2) 0.3101(2) 0.9797(2) 0.0336(10) Uani 1 1 d . . .
H12A H 1.0057 0.2976 0.9910 0.040 Uiso 1 1 calc R . .
H12B H 1.0849 0.3261 1.0230 0.040 Uiso 1 1 calc R . .
C13 C 1.0938(2) 0.25183(18) 0.9563(2) 0.0293(9) Uani 1 1 d . . .
C14 C 1.1680(2) 0.2368(2) 0.9857(3) 0.0390(11) Uani 1 1 d . . .
H14A H 1.1949 0.2646 1.0186 0.047 Uiso 1 1 calc R . .
C15 C 1.2012(3) 0.1813(2) 0.9664(3) 0.0444(12) Uani 1 1 d . . .
H15A H 1.2512 0.1717 0.9857 0.053 Uiso 1 1 calc R . .
C16 C 1.1620(3) 0.1399(2) 0.9194(3) 0.0445(12) Uani 1 1 d . . .
H16A H 1.1848 0.1019 0.9068 0.053 Uiso 1 1 calc R . .
C17 C 1.0892(3) 0.1544(2) 0.8907(3) 0.0452(12) Uani 1 1 d . . .
H17A H 1.0622 0.1263 0.8581 0.054 Uiso 1 1 calc R . .
C18 C 1.0556(3) 0.2098(2) 0.9097(2) 0.0374(10) Uani 1 1 d . . .
H18A H 1.0055 0.2189 0.8902 0.045 Uiso 1 1 calc R . .
C19 C 1.1181(2) 0.39311(19) 0.9209(2) 0.0325(10) Uani 1 1 d . . .
H19A H 1.1548 0.3599 0.9136 0.039 Uiso 1 1 calc R . .
H19B H 1.1370 0.4159 0.9644 0.039 Uiso 1 1 calc R . .
C20 C 1.1108(2) 0.43924(18) 0.8600(2) 0.0307(9) Uani 1 1 d . . .
H20A H 1.0756 0.4734 0.8682 0.037 Uiso 1 1 calc R . .
H20B H 1.1600 0.4587 0.8569 0.037 Uiso 1 1 calc R . .
C21 C 1.14552(19) 0.37060(18) 0.7671(2) 0.0279(9) Uani 1 1 d . . .
H21A H 1.1866 0.3651 0.8060 0.033 Uiso 1 1 calc R . .
H21B H 1.1650 0.3955 0.7303 0.033 Uiso 1 1 calc R . .
C22 C 1.12079(19) 0.30634(18) 0.7383(2) 0.0239(8) Uani 1 1 d . . .
C23 C 1.1638(2) 0.2717(2) 0.6977(2) 0.0306(9) Uani 1 1 d . . .
H23A H 1.2088 0.2888 0.6854 0.037 Uiso 1 1 calc R . .
C24 C 1.1402(2) 0.2114(2) 0.6752(2) 0.0335(10) Uani 1 1 d . . .
H24A H 1.1697 0.1862 0.6489 0.040 Uiso 1 1 calc R . .
C25 C 1.0724(2) 0.18904(19) 0.6920(2) 0.0355(10) Uani 1 1 d . . .
H25A H 1.0543 0.1486 0.6761 0.043 Uiso 1 1 calc R . .
C26 C 1.0318(2) 0.22585(17) 0.7316(2) 0.0281(9) Uani 1 1 d . . .
H26A H 0.9857 0.2102 0.7428 0.034 Uiso 1 1 calc R . .
C27 C 1.0485(2) 0.45371(17) 0.7386(2) 0.0263(9) Uani 1 1 d . . .
H27A H 1.0121 0.4805 0.7588 0.032 Uiso 1 1 calc R . .
H27B H 1.0879 0.4815 0.7245 0.032 Uiso 1 1 calc R . .
C28 C 1.0096(2) 0.41909(17) 0.6756(2) 0.0241(8) Uani 1 1 d . . .
C29 C 1.0450(2) 0.4083(2) 0.6171(2) 0.0345(10) Uani 1 1 d . . .
H29A H 1.0914 0.4278 0.6129 0.041 Uiso 1 1 calc R . .
C30 C 1.0109(3) 0.3682(2) 0.5650(2) 0.0400(11) Uani 1 1 d . . .
H30A H 1.0340 0.3600 0.5249 0.048 Uiso 1 1 calc R . .
C31 C 0.9430(2) 0.34068(19) 0.5724(2) 0.0348(10) Uani 1 1 d . . .
H31A H 0.9199 0.3118 0.5385 0.042 Uiso 1 1 calc R . .
C32 C 0.9092(2) 0.35581(18) 0.6301(2) 0.0265(8) Uani 1 1 d . . .
H32A H 0.8615 0.3383 0.6339 0.032 Uiso 1 1 calc R . .
C33 C 0.8478(2) 0.28939(18) 0.7987(2) 0.0290(9) Uani 1 1 d . . .
C34 C 0.7992(2) 0.2376(2) 0.8214(3) 0.0491(14) Uani 1 1 d . . .
H34A H 0.7465 0.2484 0.8074 0.074 Uiso 1 1 calc R . .
H34B H 0.8090 0.2330 0.8722 0.074 Uiso 1 1 calc R . .
H34C H 0.8105 0.1977 0.7994 0.074 Uiso 1 1 calc R . .
P1 P 0.33606(6) 0.38578(5) 0.06847(6) 0.0339(3) Uani 1 1 d . . .
F1 F 0.3598(3) 0.3164(2) 0.0786(4) 0.149(2) Uani 1 1 d . . .
F2 F 0.30977(19) 0.3736(3) -0.01124(19) 0.1055(16) Uani 1 1 d . . .
F3 F 0.3111(2) 0.45603(17) 0.0605(4) 0.151(3) Uani 1 1 d . . .
F4 F 0.3619(2) 0.3986(3) 0.1489(2) 0.1096(17) Uani 1 1 d . . .
F5 F 0.41715(18) 0.4057(2) 0.0535(2) 0.0933(13) Uani 1 1 d . . .
F6 F 0.25294(17) 0.36840(17) 0.08232(18) 0.0664(9) Uani 1 1 d . . .
O1' O 0.30044(15) 0.43932(13) 0.64885(15) 0.0318(7) Uani 1 1 d . . .
O2' O 0.45104(13) 0.42218(11) 0.80688(13) 0.0204(5) Uani 1 1 d . . .
O3' O 0.42384(13) 0.28851(11) 0.81999(15) 0.0250(6) Uani 1 1 d . . .
O4' O 0.32011(14) 0.33739(12) 0.76753(15) 0.0263(6) Uani 1 1 d . . .
N1' N 0.30808(16) 0.48816(14) 0.78533(16) 0.0230(7) Uani 1 1 d . . .
N2' N 0.56496(17) 0.36912(14) 0.90030(17) 0.0251(7) Uani 1 1 d . . .
N3' N 0.58841(16) 0.39278(14) 0.75630(17) 0.0237(7) Uani 1 1 d . . .
N4' N 0.54090(16) 0.27190(14) 0.73475(17) 0.0233(7) Uani 1 1 d . . .
N5' N 0.43492(16) 0.38312(15) 0.66186(17) 0.0232(7) Uani 1 1 d . . .
C1' C 0.2482(2) 0.48216(17) 0.6325(2) 0.0235(8) Uani 1 1 d . . .
C2' C 0.2120(2) 0.48609(18) 0.5628(2) 0.0267(8) Uani 1 1 d . . .
H2'A H 0.2264 0.4579 0.5289 0.032 Uiso 1 1 calc R . .
C3' C 0.1560(2) 0.53021(19) 0.5430(2) 0.0320(9) Uani 1 1 d . . .
H3'A H 0.1334 0.5321 0.4958 0.038 Uiso 1 1 calc R . .
C4' C 0.1323(2) 0.57211(19) 0.5921(2) 0.0342(10) Uani 1 1 d . . .
H4'A H 0.0935 0.6017 0.5786 0.041 Uiso 1 1 calc R . .
C5' C 0.1666(2) 0.56941(18) 0.6601(2) 0.0309(9) Uani 1 1 d . . .
H5'A H 0.1510 0.5978 0.6932 0.037 Uiso 1 1 calc R . .
C6' C 0.2244(2) 0.52540(17) 0.6822(2) 0.0237(8) Uani 1 1 d . . .
C7' C 0.2548(2) 0.52427(16) 0.7548(2) 0.0231(8) Uani 1 1 d . . .
H7'A H 0.2336 0.5532 0.7840 0.028 Uiso 1 1 calc R . .
C8' C 0.3211(2) 0.48981(19) 0.8622(2) 0.0292(9) Uani 1 1 d . . .
H8'A H 0.2969 0.4525 0.8804 0.035 Uiso 1 1 calc R . .
H8'B H 0.2972 0.5282 0.8784 0.035 Uiso 1 1 calc R . .
C9' C 0.4040(2) 0.48999(17) 0.8925(2) 0.0283(9) Uani 1 1 d . . .
H9'A H 0.4290 0.5256 0.8721 0.034 Uiso 1 1 calc R . .
H9'B H 0.4086 0.4970 0.9434 0.034 Uiso 1 1 calc R . .
C10' C 0.4437(2) 0.42837(17) 0.8786(2) 0.0242(8) Uani 1 1 d . . .
H10B H 0.4133 0.3921 0.8923 0.029 Uiso 1 1 calc R . .
C11' C 0.5212(2) 0.42521(18) 0.9214(2) 0.0286(9) Uani 1 1 d . . .
H11C H 0.5488 0.4647 0.9146 0.034 Uiso 1 1 calc R . .
H11D H 0.5161 0.4218 0.9715 0.034 Uiso 1 1 calc R . .
C12' C 0.5730(2) 0.32225(19) 0.9583(2) 0.0321(9) Uani 1 1 d . . .
H12C H 0.5227 0.3134 0.9707 0.038 Uiso 1 1 calc R . .
H12D H 0.6027 0.3420 0.9994 0.038 Uiso 1 1 calc R . .
C13' C 0.6091(2) 0.25979(18) 0.9441(2) 0.0284(9) Uani 1 1 d . . .
C14' C 0.6784(2) 0.2432(2) 0.9820(2) 0.0383(10) Uani 1 1 d . . .
H14B H 0.7040 0.2725 1.0140 0.046 Uiso 1 1 calc R . .
C15' C 0.7100(3) 0.1839(2) 0.9728(3) 0.0490(13) Uani 1 1 d . . .
H15B H 0.7564 0.1728 0.9994 0.059 Uiso 1 1 calc R . .
C16' C 0.6742(3) 0.1414(2) 0.9256(3) 0.0462(12) Uani 1 1 d . . .
H16B H 0.6962 0.1013 0.9193 0.055 Uiso 1 1 calc R . .
C17' C 0.6061(3) 0.1570(2) 0.8870(3) 0.0417(11) Uani 1 1 d . . .
H17B H 0.5816 0.1278 0.8542 0.050 Uiso 1 1 calc R . .
C18' C 0.5732(2) 0.21626(18) 0.8969(2) 0.0284(9) Uani 1 1 d . . .
H18B H 0.5262 0.2266 0.8710 0.034 Uiso 1 1 calc R . .
C19' C 0.6385(2) 0.38972(19) 0.8829(2) 0.0300(9) Uani 1 1 d . . .
H19C H 0.6694 0.3521 0.8763 0.036 Uiso 1 1 calc R . .
H19D H 0.6648 0.4148 0.9220 0.036 Uiso 1 1 calc R . .
C20' C 0.6289(2) 0.42972(18) 0.8164(2) 0.0296(9) Uani 1 1 d . . .
H20C H 0.6004 0.4685 0.8239 0.035 Uiso 1 1 calc R . .
H20D H 0.6786 0.4427 0.8054 0.035 Uiso 1 1 calc R . .
C21' C 0.6406(2) 0.34845(18) 0.7280(2) 0.0294(9) Uani 1 1 d . . .
H21C H 0.6857 0.3429 0.7628 0.035 Uiso 1 1 calc R . .
H21D H 0.6565 0.3671 0.6856 0.035 Uiso 1 1 calc R . .
C22' C 0.6055(2) 0.28408(19) 0.7102(2) 0.0266(8) Uani 1 1 d . . .
C23' C 0.6406(2) 0.2391(2) 0.6731(2) 0.0384(11) Uani 1 1 d . . .
H23B H 0.6867 0.2484 0.6570 0.046 Uiso 1 1 calc R . .
C24' C 0.6067(2) 0.1803(2) 0.6604(2) 0.0418(11) Uani 1 1 d . . .
H24B H 0.6301 0.1483 0.6366 0.050 Uiso 1 1 calc R . .
C25' C 0.5380(2) 0.1691(2) 0.6831(3) 0.0405(11) Uani 1 1 d . . .
H25B H 0.5127 0.1302 0.6728 0.049 Uiso 1 1 calc R . .
C26' C 0.5075(2) 0.21506(19) 0.7203(2) 0.0303(9) Uani 1 1 d . . .
H26B H 0.4612 0.2068 0.7367 0.036 Uiso 1 1 calc R . .
C27' C 0.5528(2) 0.43840(18) 0.7005(2) 0.0271(9) Uani 1 1 d . . .
H27C H 0.5233 0.4707 0.7216 0.033 Uiso 1 1 calc R . .
H27D H 0.5921 0.4603 0.6787 0.033 Uiso 1 1 calc R . .
C28' C 0.5024(2) 0.40137(17) 0.6457(2) 0.0233(8) Uani 1 1 d . . .
C29' C 0.5273(2) 0.3822(2) 0.5841(2) 0.0363(10) Uani 1 1 d . . .
H29B H 0.5731 0.3978 0.5721 0.044 Uiso 1 1 calc R . .
C30' C 0.4846(3) 0.3400(2) 0.5406(2) 0.0419(11) Uani 1 1 d . . .
H30B H 0.5011 0.3261 0.4987 0.050 Uiso 1 1 calc R . .
C31' C 0.4179(2) 0.3184(2) 0.5586(2) 0.0352(10) Uani 1 1 d . . .
H31B H 0.3888 0.2882 0.5305 0.042 Uiso 1 1 calc R . .
C32' C 0.3944(2) 0.34148(18) 0.6185(2) 0.0273(9) Uani 1 1 d . . .
H32B H 0.3477 0.3276 0.6300 0.033 Uiso 1 1 calc R . .
C33' C 0.35302(19) 0.29829(17) 0.8100(2) 0.0223(8) Uani 1 1 d . . .
C34' C 0.3079(2) 0.25977(19) 0.8550(2) 0.0335(10) Uani 1 1 d . . .
H34D H 0.2549 0.2706 0.8436 0.050 Uiso 1 1 calc R . .
H34E H 0.3246 0.2691 0.9042 0.050 Uiso 1 1 calc R . .
H34F H 0.3148 0.2146 0.8463 0.050 Uiso 1 1 calc R . .
P1' P 0.15339(7) 0.64889(6) 0.89854(7) 0.0403(3) Uani 1 1 d . . .
F1' F 0.1421(3) 0.57727(17) 0.9125(2) 0.1160(18) Uani 1 1 d . . .
F2' F 0.1314(2) 0.6378(3) 0.81658(18) 0.1035(15) Uani 1 1 d . . .
F3' F 0.17456(19) 0.65936(16) 0.98055(18) 0.0696(10) Uani 1 1 d . . .
F4' F 0.1731(3) 0.72219(17) 0.8879(2) 0.1116(17) Uani 1 1 d . . .
F5' F 0.23900(17) 0.63636(19) 0.8911(2) 0.0789(11) Uani 1 1 d . . .
F6' F 0.07091(19) 0.6661(3) 0.9055(2) 0.124(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cu1 O2 174.68(11) . . ?
O1 Cu1 N1 93.64(12) . . ?
O2 Cu1 N1 89.68(12) . . ?
O1 Cu1 O4 91.66(12) . . ?
O2 Cu1 O4 89.81(10) . . ?
N1 Cu1 O4 125.22(12) . . ?
O1 Cu1 N5 85.69(12) . . ?
O2 Cu1 N5 89.10(11) . . ?
N1 Cu1 N5 140.16(12) . . ?
O4 Cu1 N5 94.60(11) . . ?
O2 Cu2 O3 93.82(10) . . ?
O2 Cu2 N4 161.87(12) . . ?
O3 Cu2 N4 92.58(12) . . ?
O2 Cu2 N3 89.60(11) . . ?
O3 Cu2 N3 174.34(12) . . ?
N4 Cu2 N3 82.85(12) . . ?
O2 Cu2 N2 77.26(11) . . ?
O3 Cu2 N2 103.03(12) . . ?
N4 Cu2 N2 117.67(12) . . ?
N3 Cu2 N2 82.13(13) . . ?
O1' Cu3 O2' 167.55(12) . . ?
O1' Cu3 N1' 92.71(12) . . ?
O2' Cu3 N1' 95.23(11) . . ?
O1' Cu3 N5' 81.42(11) . . ?
O2' Cu3 N5' 88.81(11) . . ?
N1' Cu3 N5' 166.88(12) . . ?
O1' Cu3 O4' 97.90(11) . . ?
O2' Cu3 O4' 90.45(10) . . ?
N1' Cu3 O4' 98.23(11) . . ?
N5' Cu3 O4' 94.22(11) . . ?
O3' Cu4 O2' 94.53(10) . . ?
O3' Cu4 N4' 92.82(12) . . ?
O2' Cu4 N4' 158.09(12) . . ?
O3' Cu4 N3' 175.39(11) . . ?
O2' Cu4 N3' 90.08(11) . . ?
N4' Cu4 N3' 82.90(12) . . ?
O3' Cu4 N2' 98.36(11) . . ?
O2' Cu4 N2' 79.57(10) . . ?
N4' Cu4 N2' 119.69(12) . . ?
N3' Cu4 N2' 82.37(12) . . ?
C1 O1 Cu1 128.2(3) . . ?
C10 O2 Cu1 120.8(2) . . ?
C10 O2 Cu2 111.6(2) . . ?
Cu1 O2 Cu2 107.37(12) . . ?
C33 O3 Cu2 127.5(2) . . ?
C33 O4 Cu1 129.2(2) . . ?
C7 N1 C8 119.1(3) . . ?
C7 N1 Cu1 124.1(3) . . ?
C8 N1 Cu1 116.6(2) . . ?
C19 N2 C12 110.6(3) . . ?
C19 N2 C11 110.6(3) . . ?
C12 N2 C11 110.1(3) . . ?
C19 N2 Cu2 100.4(2) . . ?
C12 N2 Cu2 120.9(3) . . ?
C11 N2 Cu2 103.5(2) . . ?
C21 N3 C20 110.1(3) . . ?
C21 N3 C27 111.4(3) . . ?
C20 N3 C27 110.5(3) . . ?
C21 N3 Cu2 109.4(2) . . ?
C20 N3 Cu2 109.2(2) . . ?
C27 N3 Cu2 106.2(2) . . ?
C22 N4 C26 118.6(3) . . ?
C22 N4 Cu2 116.1(2) . . ?
C26 N4 Cu2 125.1(3) . . ?
C28 N5 C32 118.1(3) . . ?
C28 N5 Cu1 127.0(3) . . ?
C32 N5 Cu1 113.2(2) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C6 123.8(4) . . ?
C2 C1 C6 117.3(3) . . ?
C3 C2 C1 122.2(4) . . ?
C2 C3 C4 120.7(4) . . ?
C5 C4 C3 118.5(4) . . ?
C4 C5 C6 122.1(4) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 117.5(4) . . ?
C1 C6 C7 123.4(3) . . ?
N1 C7 C6 126.6(4) . . ?
N1 C8 C9 110.3(3) . . ?
C8 C9 C10 114.4(3) . . ?
O2 C10 C11 106.3(3) . . ?
O2 C10 C9 109.9(3) . . ?
C11 C10 C9 112.0(3) . . ?
N2 C11 C10 110.3(3) . . ?
N2 C12 C13 115.4(3) . . ?
C18 C13 C14 118.6(4) . . ?
C18 C13 C12 120.7(4) . . ?
C14 C13 C12 120.6(4) . . ?
C15 C14 C13 119.9(5) . . ?
C16 C15 C14 120.6(4) . . ?
C15 C16 C17 119.6(4) . . ?
C16 C17 C18 120.2(5) . . ?
C13 C18 C17 121.1(4) . . ?
N2 C19 C20 111.4(3) . . ?
N3 C20 C19 111.2(3) . . ?
N3 C21 C22 112.2(3) . . ?
N4 C22 C23 122.0(4) . . ?
N4 C22 C21 116.5(3) . . ?
C23 C22 C21 121.5(3) . . ?
C22 C23 C24 119.2(4) . . ?
C25 C24 C23 118.6(4) . . ?
C26 C25 C24 119.5(4) . . ?
N4 C26 C25 122.1(4) . . ?
C28 C27 N3 109.8(3) . . ?
N5 C28 C29 122.0(4) . . ?
N5 C28 C27 116.4(3) . . ?
C29 C28 C27 121.4(3) . . ?
C30 C29 C28 118.8(4) . . ?
C31 C30 C29 119.3(4) . . ?
C30 C31 C32 118.9(4) . . ?
N5 C32 C31 122.7(4) . . ?
O4 C33 O3 125.9(3) . . ?
O4 C33 C34 118.3(3) . . ?
O3 C33 C34 115.9(3) . . ?
F1 P1 F3 178.2(4) . . ?
F1 P1 F2 90.6(3) . . ?
F3 P1 F2 90.8(3) . . ?
F1 P1 F4 89.9(3) . . ?
F3 P1 F4 88.7(3) . . ?
F2 P1 F4 179.4(3) . . ?
F1 P1 F5 91.6(3) . . ?
F3 P1 F5 89.5(3) . . ?
F2 P1 F5 91.4(2) . . ?
F4 P1 F5 88.9(2) . . ?
F1 P1 F6 90.6(3) . . ?
F3 P1 F6 88.3(2) . . ?
F2 P1 F6 88.00(18) . . ?
F4 P1 F6 91.67(19) . . ?
F5 P1 F6 177.7(2) . . ?
C1' O1' Cu3 129.2(3) . . ?
C10' O2' Cu3 122.8(2) . . ?
C10' O2' Cu4 110.7(2) . . ?
Cu3 O2' Cu4 105.85(11) . . ?
C33' O3' Cu4 127.0(2) . . ?
C33' O4' Cu3 126.7(2) . . ?
C7' N1' C8' 116.6(3) . . ?
C7' N1' Cu3 123.1(3) . . ?
C8' N1' Cu3 120.2(2) . . ?
C19' N2' C12' 111.8(3) . . ?
C19' N2' C11' 110.5(3) . . ?
C12' N2' C11' 108.4(3) . . ?
C19' N2' Cu4 101.7(2) . . ?
C12' N2' Cu4 120.7(2) . . ?
C11' N2' Cu4 103.2(2) . . ?
C21' N3' C20' 110.3(3) . . ?
C21' N3' C27' 111.3(3) . . ?
C20' N3' C27' 109.5(3) . . ?
C21' N3' Cu4 109.7(2) . . ?
C20' N3' Cu4 109.4(2) . . ?
C27' N3' Cu4 106.5(2) . . ?
C22' N4' C26' 118.7(3) . . ?
C22' N4' Cu4 115.6(3) . . ?
C26' N4' Cu4 125.7(3) . . ?
C28' N5' C32' 117.8(3) . . ?
C28' N5' Cu3 128.3(3) . . ?
C32' N5' Cu3 111.9(2) . . ?
O1' C1' C2' 119.3(3) . . ?
O1' C1' C6' 123.3(3) . . ?
C2' C1' C6' 117.4(3) . . ?
C3' C2' C1' 121.5(4) . . ?
C2' C3' C4' 120.9(4) . . ?
C5' C4' C3' 118.8(4) . . ?
C4' C5' C6' 122.0(4) . . ?
C5' C6' C1' 119.5(4) . . ?
C5' C6' C7' 118.1(3) . . ?
C1' C6' C7' 122.4(3) . . ?
N1' C7' C6' 127.6(3) . . ?
N1' C8' C9' 113.4(3) . . ?
C10' C9' C8' 112.8(3) . . ?
O2' C10' C11' 108.9(3) . . ?
O2' C10' C9' 111.2(3) . . ?
C11' C10' C9' 111.0(3) . . ?
N2' C11' C10' 111.2(3) . . ?
N2' C12' C13' 116.2(3) . . ?
C18' C13' C14' 118.6(4) . . ?
C18' C13' C12' 121.5(4) . . ?
C14' C13' C12' 119.9(4) . . ?
C15' C14' C13' 120.5(5) . . ?
C16' C15' C14' 120.4(4) . . ?
C15' C16' C17' 120.1(4) . . ?
C16' C17' C18' 119.8(5) . . ?
C13' C18' C17' 120.6(4) . . ?
N2' C19' C20' 110.7(3) . . ?
N3' C20' C19' 110.6(3) . . ?
N3' C21' C22' 112.5(3) . . ?
N4' C22' C23' 122.1(4) . . ?
N4' C22' C21' 116.4(3) . . ?
C23' C22' C21' 121.4(4) . . ?
C24' C23' C22' 118.6(4) . . ?
C23' C24' C25' 119.0(4) . . ?
C26' C25' C24' 119.2(4) . . ?
N4' C26' C25' 122.4(4) . . ?
C28' C27' N3' 108.9(3) . . ?
N5' C28' C29' 121.5(4) . . ?
N5' C28' C27' 117.2(3) . . ?
C29' C28' C27' 121.0(4) . . ?
C30' C29' C28' 119.3(4) . . ?
C31' C30' C29' 119.4(4) . . ?
C30' C31' C32' 118.6(4) . . ?
N5' C32' C31' 123.2(4) . . ?
O4' C33' O3' 125.1(3) . . ?
O4' C33' C34' 119.2(3) . . ?
O3' C33' C34' 115.7(3) . . ?
F1' P1' F6' 93.6(3) . . ?
F1' P1' F5' 90.3(3) . . ?
F6' P1' F5' 176.0(3) . . ?
F1' P1' F3' 88.9(2) . . ?
F6' P1' F3' 88.9(2) . . ?
F5' P1' F3' 90.7(2) . . ?
F1' P1' F2' 90.6(3) . . ?
F6' P1' F2' 90.6(2) . . ?
F5' P1' F2' 89.8(2) . . ?
F3' P1' F2' 179.3(2) . . ?
F1' P1' F4' 174.5(3) . . ?
F6' P1' F4' 91.0(3) . . ?
F5' P1' F4' 85.1(2) . . ?
F3' P1' F4' 88.1(2) . . ?
F2' P1' F4' 92.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.903(3) . ?
Cu1 O2 1.932(3) . ?
Cu1 N1 1.992(3) . ?
Cu1 O4 2.139(3) . ?
Cu1 N5 2.260(3) . ?
Cu2 O2 1.949(2) . ?
Cu2 O3 1.964(2) . ?
Cu2 N4 2.006(3) . ?
Cu2 N3 2.089(3) . ?
Cu2 N2 2.400(3) . ?
Cu3 O1' 1.902(3) . ?
Cu3 O2' 1.944(3) . ?
Cu3 N1' 2.003(3) . ?
Cu3 N5' 2.202(3) . ?
Cu3 O4' 2.247(2) . ?
Cu4 O3' 1.960(2) . ?
Cu4 O2' 1.968(2) . ?
Cu4 N4' 2.018(3) . ?
Cu4 N3' 2.075(3) . ?
Cu4 N2' 2.356(3) . ?
O1 C1 1.316(4) . ?
O2 C10 1.443(5) . ?
O3 C33 1.282(4) . ?
O4 C33 1.257(5) . ?
N1 C7 1.294(5) . ?
N1 C8 1.478(5) . ?
N2 C19 1.491(5) . ?
N2 C12 1.493(5) . ?
N2 C11 1.500(5) . ?
N3 C21 1.497(4) . ?
N3 C20 1.506(5) . ?
N3 C27 1.518(5) . ?
N4 C22 1.349(5) . ?
N4 C26 1.363(5) . ?
N5 C28 1.356(5) . ?
N5 C32 1.357(5) . ?
C1 C2 1.419(6) . ?
C1 C6 1.434(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.406(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.424(5) . ?
C6 C7 1.434(5) . ?
C8 C9 1.530(5) . ?
C9 C10 1.544(5) . ?
C10 C11 1.523(6) . ?
C12 C13 1.515(5) . ?
C13 C18 1.381(6) . ?
C13 C14 1.418(6) . ?
C14 C15 1.394(6) . ?
C15 C16 1.385(7) . ?
C16 C17 1.390(7) . ?
C17 C18 1.394(6) . ?
C19 C20 1.522(6) . ?
C21 C22 1.512(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.393(6) . ?
C24 C25 1.395(6) . ?
C25 C26 1.375(6) . ?
C27 C28 1.511(5) . ?
C28 C29 1.396(6) . ?
C29 C30 1.394(6) . ?
C30 C31 1.384(6) . ?
C31 C32 1.385(6) . ?
C33 C34 1.507(5) . ?
P1 F1 1.532(4) . ?
P1 F3 1.554(4) . ?
P1 F2 1.574(4) . ?
P1 F4 1.588(4) . ?
P1 F5 1.590(3) . ?
P1 F6 1.605(3) . ?
O1' C1' 1.315(4) . ?
O2' C10' 1.422(5) . ?
O3' C33' 1.285(4) . ?
O4' C33' 1.257(5) . ?
N1' C7' 1.305(5) . ?
N1' C8' 1.477(5) . ?
N2' C19' 1.482(5) . ?
N2' C12' 1.490(5) . ?
N2' C11' 1.513(5) . ?
N3' C21' 1.487(5) . ?
N3' C20' 1.506(5) . ?
N3' C27' 1.524(5) . ?
N4' C22' 1.346(5) . ?
N4' C26' 1.357(5) . ?
N5' C28' 1.357(5) . ?
N5' C32' 1.358(5) . ?
C1' C2' 1.421(5) . ?
C1' C6' 1.436(5) . ?
C2' C3' 1.390(5) . ?
C3' C4' 1.410(6) . ?
C4' C5' 1.377(6) . ?
C5' C6' 1.420(5) . ?
C6' C7' 1.440(5) . ?
C8' C9' 1.531(5) . ?
C9' C10' 1.529(5) . ?
C10' C11' 1.527(5) . ?
C12' C13' 1.515(5) . ?
C13' C18' 1.393(6) . ?
C13' C14' 1.406(6) . ?
C14' C15' 1.399(7) . ?
C15' C16' 1.379(8) . ?
C16' C17' 1.389(7) . ?
C17' C18' 1.411(6) . ?
C19' C20' 1.532(6) . ?
C21' C22' 1.521(6) . ?
C22' C23' 1.396(6) . ?
C23' C24' 1.392(6) . ?
C24' C25' 1.394(6) . ?
C25' C26' 1.372(6) . ?
C27' C28' 1.517(5) . ?
C28' C29' 1.393(6) . ?
C29' C30' 1.387(6) . ?
C30' C31' 1.378(6) . ?
C31' C32' 1.380(6) . ?
C33' C34' 1.512(5) . ?
P1' F1' 1.556(4) . ?
P1' F6' 1.559(3) . ?
P1' F5' 1.596(3) . ?
P1' F3' 1.598(4) . ?
P1' F2' 1.601(4) . ?
P1' F4' 1.609(4) . ?
