#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501043.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_4501043
loop_
_publ_author_name
'Janssen, Femke F. B. J.'
'Veraart, Laurens P. J.'
'Smits, Jan M. M.'
'de Gelder, René'
'Rowan, Alan E.'
_publ_contact_author
;
        Prof.dr. A.E. Rowan
        Radboud University Nijmegen
        Molecular Materials
        Institute for Molecules and Materials
        Heyendaalseweg 135
        6525 AJ Nijmegen
        The Netherlands
;
_publ_section_title
;
 1. Solvent, Linker, and Anion Effects on the Formation, Connectivity, and
 Topology of Cu(I)/PPh3/N-Donor Ligand Coordination Polymers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4313
_journal_paper_doi               10.1021/cg2006502
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C58 H62 B Cu F4 N2 O3 P2'
_chemical_formula_weight         1047.39
_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_date             2006-07-27
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.867(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.300(3)
_cell_length_b                   18.7302(14)
_cell_length_c                   22.717(4)
_cell_measurement_reflns_used    889
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.070
_cell_volume                     5276.4(16)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and ω scan'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79093
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0715
_refine_ls_R_factor_obs          0.0715
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_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)+(0.0858P)²+12.9286P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2074
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_obs         0.1735
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                6781
_reflns_number_observed          6781
_reflns_number_total             11160
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006502_si_001.cif
_cod_data_source_block           LVER15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (107 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5276.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501043
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_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.11379(4) -0.06585(3) -0.26918(2) 0.02682(16) Uani 1 d .
P1 P -0.27158(9) -0.03607(6) -0.36249(5) 0.0298(3) Uani 1 d .
P2 P -0.06807(9) -0.04134(6) -0.15997(5) 0.0289(3) Uani 1 d .
N1 N -0.1039(3) -0.17690(18) -0.26910(17) 0.0304(8) Uani 1 d .
N2 N 0.0027(3) -0.01456(18) -0.28411(17) 0.0299(8) Uani 1 d .
C1 C -0.1883(3) -0.2134(2) -0.2741(2) 0.0341(10) Uani 1 d .
H1 H -0.2531 -0.1886 -0.2880 0.041 Uiso 1 calc R
C2 C -0.1856(3) -0.2852(2) -0.2601(2) 0.0347(10) Uani 1 d .
H2 H -0.2468 -0.3078 -0.2636 0.042 Uiso 1 calc R
C3 C -0.0921(3) -0.3238(2) -0.2409(2) 0.0271(9) Uani 1 d .
C4 C -0.0061(3) -0.2869(2) -0.2381(2) 0.0326(10) Uani 1 d .
H4 H 0.0581 -0.3111 -0.2271 0.039 Uiso 1 calc R
C5 C -0.0146(3) -0.2147(2) -0.2514(2) 0.0315(9) Uani 1 d .
H5 H 0.0458 -0.1907 -0.2479 0.038 Uiso 1 calc R
C6 C -0.0842(3) -0.4005(2) -0.2228(2) 0.0299(9) Uani 1 d .
C7 C -0.1418(4) -0.4296(3) -0.1950(3) 0.0501(13) Uani 1 d .
H7 H -0.1888 -0.4012 -0.1873 0.060 Uiso 1 calc R
C8 C -0.1296(5) -0.5008(3) -0.1787(3) 0.0589(16) Uani 1 d .
H8 H -0.1696 -0.5218 -0.1606 0.071 Uiso 1 calc R
C9 C 0.0590(4) -0.0412(2) -0.3112(3) 0.0424(12) Uani 1 d .
H9 H 0.0499 -0.0896 -0.3239 0.051 Uiso 1 calc R
C10 C 0.0170(3) 0.0549(2) -0.2670(2) 0.0301(9) Uani 1 d .
H10 H -0.0211 0.0741 -0.2469 0.036 Uiso 1 calc R
C11 C -0.2760(3) -0.0630(2) -0.4411(2) 0.0335(10) Uani 1 d .
C12 C -0.2280(5) -0.1274(3) -0.4414(3) 0.0537(14) Uani 1 d .
H12 H -0.1943 -0.1553 -0.4018 0.064 Uiso 1 calc R
C13 C -0.2294(5) -0.1507(3) -0.4997(3) 0.0688(18) Uani 1 d .
H13 H -0.1995 -0.1954 -0.5000 0.083 Uiso 1 calc R
C14 C -0.2739(5) -0.1093(3) -0.5570(3) 0.0543(14) Uani 1 d .
H14 H -0.2731 -0.1247 -0.5961 0.065 Uiso 1 calc R
C15 C -0.3201(4) -0.0449(3) -0.5567(2) 0.0479(12) Uani 1 d .
H15 H -0.3503 -0.0160 -0.5958 0.057 Uiso 1 calc R
C16 C -0.3222(4) -0.0223(3) -0.4996(2) 0.0406(11) Uani 1 d .
H16 H -0.3556 0.0212 -0.5005 0.049 Uiso 1 calc R
C17 C -0.3882(3) -0.0790(2) -0.3659(2) 0.0313(10) Uani 1 d .
C18 C -0.3993(4) -0.0747(2) -0.3084(2) 0.0364(10) Uani 1 d .
H18 H -0.3471 -0.0500 -0.2700 0.044 Uiso 1 calc R
C19 C -0.4847(4) -0.1058(3) -0.3064(3) 0.0443(12) Uani 1 d .
H19 H -0.4923 -0.1007 -0.2679 0.053 Uiso 1 calc R
C20 C -0.5593(4) -0.1445(3) -0.3619(3) 0.0489(13) Uani 1 d .
H20 H -0.6177 -0.1665 -0.3609 0.059 Uiso 1 calc R
C21 C -0.5481(4) -0.1510(3) -0.4185(3) 0.0498(13) Uani 1 d .
H21 H -0.5985 -0.1781 -0.4558 0.060 Uiso 1 calc R
C22 C -0.4634(4) -0.1180(2) -0.4212(2) 0.0399(11) Uani 1 d .
H22 H -0.4570 -0.1221 -0.4603 0.048 Uiso 1 calc R
C23 C -0.3089(4) 0.0582(2) -0.3768(2) 0.0331(10) Uani 1 d .
C24 C -0.4000(4) 0.0849(3) -0.3773(3) 0.0435(12) Uani 1 d .
H24 H -0.4479 0.0534 -0.3736 0.052 Uiso 1 calc R
C25 C -0.4207(5) 0.1578(3) -0.3834(3) 0.0577(15) Uani 1 d .
H25 H -0.4817 0.1753 -0.3825 0.069 Uiso 1 calc R
C26 C -0.3539(5) 0.2045(3) -0.3907(3) 0.0553(14) Uani 1 d .
H26 H -0.3686 0.2537 -0.3949 0.066 Uiso 1 calc R
C27 C -0.2649(4) 0.1788(3) -0.3918(3) 0.0507(13) Uani 1 d .
H27 H -0.2193 0.2105 -0.3976 0.061 Uiso 1 calc R
C28 C -0.2416(4) 0.1063(3) -0.3844(2) 0.0429(11) Uani 1 d .
H28 H -0.1797 0.0896 -0.3846 0.051 Uiso 1 calc R
C31 C -0.1566(3) -0.0824(2) -0.1332(2) 0.0329(10) Uani 1 d .
C32 C -0.2299(4) -0.0445(3) -0.1222(3) 0.0464(12) Uani 1 d .
H32 H -0.2287 0.0056 -0.1223 0.056 Uiso 1 calc R
C33 C -0.3049(5) -0.0802(3) -0.1112(3) 0.0617(16) Uani 1 d .
H33 H -0.3544 -0.0541 -0.1039 0.074 Uiso 1 calc R
C34 C -0.3069(5) -0.1536(3) -0.1110(3) 0.0587(15) Uani 1 d .
H34 H -0.3590 -0.1777 -0.1048 0.070 Uiso 1 calc R
C35 C -0.2326(4) -0.1916(3) -0.1198(3) 0.0521(14) Uani 1 d .
H35 H -0.2327 -0.2418 -0.1184 0.063 Uiso 1 calc R
C36 C -0.1581(4) -0.1564(2) -0.1307(2) 0.0403(11) Uani 1 d .
H36 H -0.1075 -0.1829 -0.1365 0.048 Uiso 1 calc R
C37 C -0.0663(4) 0.0538(2) -0.1417(2) 0.0339(10) Uani 1 d .
C38 C -0.1532(4) 0.0954(3) -0.1887(2) 0.0400(11) Uani 1 d .
H38 H -0.2114 0.0735 -0.2263 0.048 Uiso 1 calc R
C39 C -0.1536(5) 0.1683(3) -0.1800(3) 0.0492(13) Uani 1 d .
H39 H -0.2126 0.1958 -0.2112 0.059 Uiso 1 calc R
C40 C -0.0681(6) 0.2009(3) -0.1258(3) 0.0626(16) Uani 1 d .
H40 H -0.0681 0.2506 -0.1204 0.075 Uiso 1 calc R
C41 C 0.0178(5) 0.1608(3) -0.0793(3) 0.0612(16) Uani 1 d .
H41 H 0.0757 0.1832 -0.0419 0.073 Uiso 1 calc R
C42 C 0.0191(4) 0.0874(3) -0.0875(2) 0.0446(12) Uani 1 d .
H42 H 0.0786 0.0604 -0.0560 0.053 Uiso 1 calc R
C43 C 0.0645(3) -0.0745(2) -0.0970(2) 0.0336(10) Uani 1 d .
C44 C 0.1414(4) -0.0871(3) -0.1164(2) 0.0413(11) Uani 1 d .
H44 H 0.1246 -0.0773 -0.1612 0.050 Uiso 1 calc R
C45 C 0.2420(4) -0.1136(3) -0.0708(3) 0.0511(13) Uani 1 d .
H45 H 0.2930 -0.1224 -0.0845 0.061 Uiso 1 calc R
C46 C 0.2671(4) -0.1273(3) -0.0044(3) 0.0562(15) Uani 1 d .
H46 H 0.3357 -0.1450 0.0270 0.067 Uiso 1 calc R
C47 C 0.1922(4) -0.1151(3) 0.0154(3) 0.0517(14) Uani 1 d .
H47 H 0.2092 -0.1248 0.0603 0.062 Uiso 1 calc R
C48 C 0.0916(4) -0.0886(3) -0.0306(2) 0.0434(12) Uani 1 d .
H48 H 0.0409 -0.0801 -0.0166 0.052 Uiso 1 calc R
O51 O -0.3064(14) -0.4172(9) -0.4298(8) 0.301(7) Uiso 1 d .
C52 C -0.3071(10) -0.3368(7) -0.4437(7) 0.168(5) Uiso 1 d .
H52A H -0.2535 -0.3107 -0.4036 0.201 Uiso 1 calc R
H52B H -0.2963 -0.3271 -0.4823 0.201 Uiso 1 calc R
C53 C -0.4210(12) -0.3209(9) -0.4598(8) 0.195(6) Uiso 1 d .
H53A H -0.4259 -0.2723 -0.4456 0.234 Uiso 1 calc R
H53B H -0.4710 -0.3252 -0.5087 0.234 Uiso 1 calc R
C54 C -0.4443(13) -0.3671(9) -0.4269(8) 0.200(6) Uiso 1 d .
H54A H -0.5229 -0.3727 -0.4498 0.240 Uiso 1 calc R
H54B H -0.4206 -0.3485 -0.3812 0.240 Uiso 1 calc R
C55 C -0.3990(18) -0.4325(12) -0.4211(11) 0.286(10) Uiso 1 d .
H55A H -0.4495 -0.4651 -0.4563 0.343 Uiso 1 calc R
H55B H -0.3760 -0.4535 -0.3764 0.343 Uiso 1 calc R
O61 O -0.0299(5) -0.3328(4) -0.0446(4) 0.170(4) Uani 1 d .
C62 C 0.0134(9) -0.3962(6) -0.0064(8) 0.201(7) Uani 1 d .
H62A H -0.0098 -0.4007 0.0274 0.242 Uiso 1 calc R
H62B H -0.0132 -0.4377 -0.0365 0.242 Uiso 1 calc R
C63 C 0.1180(10) -0.3940(7) 0.0238(7) 0.177(6) Uani 1 d .
H63A H 0.1442 -0.4287 0.0031 0.213 Uiso 1 calc R
H63B H 0.1488 -0.4062 0.0719 0.213 Uiso 1 calc R
C64 C 0.1521(6) -0.3205(6) 0.0171(4) 0.110(3) Uani 1 d .
H64A H 0.1776 -0.2932 0.0591 0.132 Uiso 1 calc R
H64B H 0.2087 -0.3218 0.0048 0.132 Uiso 1 calc R
C65 C 0.0519(6) -0.2911(4) -0.0378(4) 0.089(2) Uani 1 d .
H65A H 0.0418 -0.2421 -0.0269 0.107 Uiso 1 calc R
H65B H 0.0541 -0.2905 -0.0802 0.107 Uiso 1 calc R
O71 O 0.6227(3) -0.3563(2) -0.22811(19) 0.0576(10) Uani 1 d .
C72 C 0.5468(5) -0.3013(3) -0.2525(4) 0.077(2) Uani 1 d .
H72A H 0.5726 -0.2622 -0.2694 0.092 Uiso 1 calc R
H72B H 0.5367 -0.2828 -0.2157 0.092 Uiso 1 calc R
C73 C 0.4455(5) -0.3282(4) -0.3068(4) 0.103(3) Uani 1 d .
H73A H 0.4351 -0.3137 -0.3511 0.123 Uiso 1 calc R
H73B H 0.3850 -0.3101 -0.3023 0.123 Uiso 1 calc R
C74 C 0.4533(6) -0.4054(5) -0.2996(5) 0.109(3) Uani 1 d .
H74A H 0.4301 -0.4282 -0.3435 0.131 Uiso 1 calc R
H74B H 0.4080 -0.4230 -0.2815 0.131 Uiso 1 calc R
C75 C 0.5678(6) -0.4206(4) -0.2520(4) 0.092(2) Uani 1 d .
H75A H 0.5747 -0.4493 -0.2139 0.110 Uiso 1 calc R
H75B H 0.5987 -0.4478 -0.2751 0.110 Uiso 1 calc R
F1 F 0.3903(5) -0.1977(3) -0.2136(4) 0.176(3) Uani 1 d .
F2 F 0.2689(9) -0.1422(6) -0.2990(4) 0.249(5) Uani 1 d .
F3 F 0.2401(4) -0.1586(3) -0.2189(3) 0.134(2) Uani 1 d .
F4 F 0.3570(6) -0.0844(4) -0.2196(7) 0.267(6) Uani 1 d .
B1 B 0.3208(8) -0.1463(4) -0.2301(6) 0.083(3) Uani 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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 113.54(13) . . y
N1 Cu1 P1 106.37(10) . . y
N2 Cu1 P1 103.75(10) . . y
N1 Cu1 P2 102.58(10) . . y
N2 Cu1 P2 105.34(10) . . y
P1 Cu1 P2 125.60(5) . . y
C17 P1 C23 103.8(2) . . y
C17 P1 C11 104.6(2) . . y
C23 P1 C11 103.2(2) . . y
C17 P1 Cu1 113.31(14) . . y
C23 P1 Cu1 118.13(14) . . y
C11 P1 Cu1 112.34(15) . . y
C43 P2 C31 102.6(2) . . y
C43 P2 C37 105.2(2) . . y
C31 P2 C37 105.6(2) . . y
C43 P2 Cu1 114.16(15) . . y
C31 P2 Cu1 114.06(14) . . y
C37 P2 Cu1 114.10(15) . . y
C5 N1 C1 116.1(4) . . y
C5 N1 Cu1 125.7(3) . . y
C1 N1 Cu1 116.8(3) . . y
C9 N2 C10 117.3(4) . . y
C9 N2 Cu1 128.1(3) . . y
C10 N2 Cu1 114.6(3) . . y
N1 C1 C2 123.9(4) . . y
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.6(4) . . y
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 116.7(4) . . y
C4 C3 C6 121.9(4) . . y
C2 C3 C6 121.4(4) . . y
C5 C4 C3 120.1(4) . . y
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.5(4) . . y
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C10 117.6(4) . 2_544 y
C7 C6 C3 122.1(4) . . y
C10 C6 C3 120.3(4) 2_544 . y
C8 C7 C6 119.1(4) . . y
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 119.7(5) 2_544 . y
C9 C8 H8 120.1 2_544 . ?
C7 C8 H8 120.1 . . ?
N2 C9 C8 122.5(4) . 2_554 y
N2 C9 H9 118.8 . . ?
C8 C9 H9 118.8 2_554 . ?
N2 C10 C6 123.9(4) . 2_554 y
N2 C10 H10 118.1 . . ?
C6 C10 H10 118.1 2_554 . ?
C16 C11 C12 118.4(4) . . y
C16 C11 P1 123.7(4) . . y
C12 C11 P1 117.9(3) . . y
C13 C12 C11 120.4(5) . . y
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.5(5) . . y
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.3(5) . . y
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.5(5) . . y
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.7(5) . . y
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 118.7(4) . . y
C22 C17 P1 123.5(4) . . y
C18 C17 P1 117.7(3) . . y
C19 C18 C17 121.6(4) . . y
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.3(5) . . y
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.0(5) . . y
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.7(5) . . y
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.7(5) . . y
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C28 118.0(4) . . y
C24 C23 P1 122.7(4) . . y
C28 C23 P1 119.3(4) . . y
C23 C24 C25 120.6(5) . . y
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.9(5) . . y
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.3(5) . . y
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.7(5) . . y
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.6(5) . . y
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C32 C31 C36 118.3(4) . . y
C32 C31 P2 123.8(4) . . y
C36 C31 P2 117.5(3) . . y
C31 C32 C33 120.5(5) . . y
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.0(5) . . y
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0(5) . . y
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(5) . . y
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.0(5) . . y
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C37 C38 118.7(4) . . y
C42 C37 P2 123.6(4) . . y
C38 C37 P2 117.5(4) . . y
C39 C38 C37 120.4(5) . . y
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.2(5) . . y
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.1(5) . . y
C39 C40 H40 120.0 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.3(5) . . y
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.3(5) . . y
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C48 C43 C44 118.4(4) . . y
C48 C43 P2 122.6(4) . . y
C44 C43 P2 119.0(3) . . y
C45 C44 C43 121.0(5) . . y
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.5(5) . . y
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 120.2(5) . . y
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 119.9(5) . . y
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 121.1(5) . . y
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C55 O51 C52 107.8(15) . . y
C53 C52 O51 98.0(12) . . y
C53 C52 H52A 112.2 . . ?
O51 C52 H52A 112.2 . . ?
C53 C52 H52B 112.2 . . ?
O51 C52 H52B 112.2 . . ?
H52A C52 H52B 109.8 . . ?
C54 C53 C52 106.6(14) . . y
C54 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 114.2(18) . . y
C53 C54 H54A 108.7 . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C55 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 O51 103.4(18) . . y
C54 C55 H55A 111.1 . . ?
O51 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
O51 C55 H55B 111.1 . . ?
H55A C55 H55B 109.0 . . ?
C65 O61 C62 109.0(7) . . y
C63 C62 O61 109.5(9) . . y
C63 C62 H62A 109.8 . . ?
O61 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
O61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C62 C63 C64 108.9(8) . . y
C62 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C65 C64 C63 101.8(8) . . y
C65 C64 H64A 111.4 . . ?
C63 C64 H64A 111.4 . . ?
C65 C64 H64B 111.4 . . ?
C63 C64 H64B 111.4 . . ?
H64A C64 H64B 109.3 . . ?
O61 C65 C64 107.8(7) . . y
O61 C65 H65A 110.1 . . ?
C64 C65 H65A 110.1 . . ?
O61 C65 H65B 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.5 . . ?
C75 O71 C72 107.9(5) . . y
O71 C72 C73 109.5(6) . . y
O71 C72 H72A 109.8 . . ?
C73 C72 H72A 109.8 . . ?
O71 C72 H72B 109.8 . . ?
C73 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C72 C73 C74 105.2(6) . . y
C72 C73 H73A 110.7 . . ?
C74 C73 H73A 110.7 . . ?
C72 C73 H73B 110.7 . . ?
C74 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C73 C74 C75 105.7(6) . . y
C73 C74 H74A 110.6 . . ?
C75 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
C75 C74 H74B 110.6 . . ?
H74A C74 H74B 108.7 . . ?
O71 C75 C74 108.9(6) . . y
O71 C75 H75A 109.9 . . ?
C74 C75 H75A 109.9 . . ?
O71 C75 H75B 109.9 . . ?
C74 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
F4 B1 F1 116.8(9) . . y
F4 B1 F3 116.4(9) . . y
F1 B1 F3 115.6(6) . . y
F4 B1 F2 96.0(9) . . y
F1 B1 F2 105.9(8) . . y
F3 B1 F2 101.8(9) . . y
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 N1 2.085(3) . y
Cu1 N2 2.092(3) . y
Cu1 P1 2.2654(13) . y
Cu1 P2 2.2753(13) . y
P1 C17 1.819(4) . y
P1 C23 1.826(4) . y
P1 C11 1.828(4) . y
P2 C43 1.823(4) . y
P2 C31 1.825(4) . y
P2 C37 1.827(4) . y
N1 C5 1.336(5) . y
N1 C1 1.342(5) . y
N2 C9 1.329(6) . y
N2 C10 1.343(5) . y
C1 C2 1.377(6) . y
C1 H1 0.9400 . ?
C2 C3 1.387(6) . y
C2 H2 0.9400 . ?
C3 C4 1.385(6) . y
C3 C6 1.481(6) . y
C4 C5 1.378(6) . y
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.376(6) . y
C6 C10 1.378(6) 2_544 y
C7 C8 1.372(7) . y
C7 H7 0.9400 . ?
C8 C9 1.371(7) 2_544 y
C8 H8 0.9400 . ?
C9 C8 1.370(7) 2_554 y
C9 H9 0.9400 . ?
C10 C6 1.378(6) 2_554 y
C10 H10 0.9400 . ?
C11 C16 1.382(6) . y
C11 C12 1.388(6) . y
C12 C13 1.387(7) . y
C12 H12 0.9400 . ?
C13 C14 1.369(8) . y
C13 H13 0.9400 . ?
C14 C15 1.377(7) . y
C14 H14 0.9400 . ?
C15 C16 1.379(7) . y
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 C22 1.387(6) . y
C17 C18 1.394(6) . y
C18 C19 1.372(6) . y
C18 H18 0.9400 . ?
C19 C20 1.383(7) . y
C19 H19 0.9400 . ?
C20 C21 1.379(7) . y
C20 H20 0.9400 . ?
C21 C22 1.388(7) . y
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 C24 1.389(6) . y
C23 C28 1.392(6) . y
C24 C25 1.390(7) . y
C24 H24 0.9400 . ?
C25 C26 1.365(8) . y
C25 H25 0.9400 . ?
C26 C27 1.372(8) . y
C26 H26 0.9400 . ?
C27 C28 1.387(7) . y
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C31 C32 1.386(6) . y
C31 C36 1.388(6) . y
C32 C33 1.389(7) . y
C32 H32 0.9400 . ?
C33 C34 1.375(8) . y
C33 H33 0.9400 . ?
C34 C35 1.374(8) . y
C34 H34 0.9400 . ?
C35 C36 1.376(7) . y
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C42 1.381(6) . y
C37 C38 1.403(6) . y
C38 C39 1.381(7) . y
C38 H38 0.9400 . ?
C39 C40 1.372(8) . y
C39 H39 0.9400 . ?
C40 C41 1.376(8) . y
C40 H40 0.9400 . ?
C41 C42 1.389(7) . y
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C43 C48 1.381(6) . y
C43 C44 1.395(6) . y
C44 C45 1.380(7) . y
C44 H44 0.9400 . ?
C45 C46 1.389(8) . y
C45 H45 0.9400 . ?
C46 C47 1.374(8) . y
C46 H46 0.9400 . ?
C47 C48 1.383(7) . y
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
O51 C55 1.46(2) . y
O51 C52 1.538(18) . y
C52 C53 1.510(16) . y
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.293(17) . y
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.36(2) . y
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
O61 C65 1.348(9) . y
O61 C62 1.418(11) . y
C62 C63 1.300(14) . y
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 C64 1.493(14) . y
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.460(9) . y
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
O71 C75 1.392(7) . y
O71 C72 1.395(7) . y
C72 C73 1.447(8) . y
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C73 C74 1.453(11) . y
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C74 C75 1.473(10) . y
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
F1 B1 1.298(9) . y
F2 B1 1.360(12) . y
F3 B1 1.319(8) . y
F4 B1 1.243(10) . y
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_4
N1 Cu1 P1 C17 56.03(18) . .
N2 Cu1 P1 C17 176.06(18) . .
P2 Cu1 P1 C17 -63.27(16) . .
N1 Cu1 P1 C23 177.73(19) . .
N2 Cu1 P1 C23 -62.24(19) . .
P2 Cu1 P1 C23 58.43(18) . .
N1 Cu1 P1 C11 -62.30(19) . .
N2 Cu1 P1 C11 57.72(19) . .
P2 Cu1 P1 C11 178.39(16) . .
N1 Cu1 P2 C43 57.94(18) . .
N2 Cu1 P2 C43 -61.10(19) . .
P1 Cu1 P2 C43 178.93(16) . .
N1 Cu1 P2 C31 -59.55(19) . .
N2 Cu1 P2 C31 -178.59(18) . .
P1 Cu1 P2 C31 61.44(17) . .
N1 Cu1 P2 C37 178.99(18) . .
N2 Cu1 P2 C37 59.95(19) . .
P1 Cu1 P2 C37 -60.02(17) . .
N2 Cu1 N1 C5 27.5(4) . .
P1 Cu1 N1 C5 140.9(3) . .
P2 Cu1 N1 C5 -85.7(3) . .
N2 Cu1 N1 C1 -166.4(3) . .
P1 Cu1 N1 C1 -53.0(3) . .
P2 Cu1 N1 C1 80.4(3) . .
N1 Cu1 N2 C9 20.3(4) . .
P1 Cu1 N2 C9 -94.7(4) . .
P2 Cu1 N2 C9 131.8(4) . .
N1 Cu1 N2 C10 -163.4(3) . .
P1 Cu1 N2 C10 81.6(3) . .
P2 Cu1 N2 C10 -51.9(3) . .
C5 N1 C1 C2 2.2(6) . .
Cu1 N1 C1 C2 -165.2(4) . .
N1 C1 C2 C3 -1.4(7) . .
C1 C2 C3 C4 -1.1(6) . .
C1 C2 C3 C6 177.7(4) . .
C2 C3 C4 C5 2.6(6) . .
C6 C3 C4 C5 -176.2(4) . .
C1 N1 C5 C4 -0.6(6) . .
Cu1 N1 C5 C4 165.6(3) . .
C3 C4 C5 N1 -1.8(7) . .
C4 C3 C6 C7 149.2(5) . .
C2 C3 C6 C7 -29.5(7) . .
C4 C3 C6 C10 -30.2(6) . 2_544
C2 C3 C6 C10 151.1(4) . 2_544
C10 C6 C7 C8 0.2(8) 2_544 .
C3 C6 C7 C8 -179.1(5) . .
C6 C7 C8 C9 1.4(9) . 2_544
C10 N2 C9 C8 0.4(7) . 2_554
Cu1 N2 C9 C8 176.6(4) . 2_554
C9 N2 C10 C6 1.3(6) . 2_554
Cu1 N2 C10 C6 -175.4(3) . 2_554
C17 P1 C11 C16 95.2(4) . .
C23 P1 C11 C16 -13.1(4) . .
Cu1 P1 C11 C16 -141.5(4) . .
C17 P1 C11 C12 -86.2(4) . .
C23 P1 C11 C12 165.5(4) . .
Cu1 P1 C11 C12 37.2(4) . .
C16 C11 C12 C13 -1.7(8) . .
P1 C11 C12 C13 179.6(5) . .
C11 C12 C13 C14 2.8(10) . .
C12 C13 C14 C15 -1.7(10) . .
C13 C14 C15 C16 -0.5(9) . .
C14 C15 C16 C11 1.6(8) . .
C12 C11 C16 C15 -0.5(7) . .
P1 C11 C16 C15 178.1(4) . .
C23 P1 C17 C22 103.6(4) . .
C11 P1 C17 C22 -4.3(4) . .
Cu1 P1 C17 C22 -127.0(3) . .
C23 P1 C17 C18 -79.3(4) . .
C11 P1 C17 C18 172.8(3) . .
Cu1 P1 C17 C18 50.1(4) . .
C22 C17 C18 C19 -2.5(6) . .
P1 C17 C18 C19 -179.8(3) . .
C17 C18 C19 C20 2.5(7) . .
C18 C19 C20 C21 -0.7(7) . .
C19 C20 C21 C22 -1.0(8) . .
C18 C17 C22 C21 0.8(7) . .
P1 C17 C22 C21 177.8(4) . .
C20 C21 C22 C17 1.0(7) . .
C17 P1 C23 C24 9.6(4) . .
C11 P1 C23 C24 118.6(4) . .
Cu1 P1 C23 C24 -116.8(4) . .
C17 P1 C23 C28 -173.5(4) . .
C11 P1 C23 C28 -64.5(4) . .
Cu1 P1 C23 C28 60.1(4) . .
C28 C23 C24 C25 -1.7(7) . .
P1 C23 C24 C25 175.2(4) . .
C23 C24 C25 C26 1.7(8) . .
C24 C25 C26 C27 -0.2(8) . .
C25 C26 C27 C28 -1.1(8) . .
C26 C27 C28 C23 1.0(7) . .
C24 C23 C28 C27 0.4(7) . .
P1 C23 C28 C27 -176.6(4) . .
C43 P2 C31 C32 127.6(4) . .
C37 P2 C31 C32 17.6(4) . .
Cu1 P2 C31 C32 -108.4(4) . .
C43 P2 C31 C36 -59.3(4) . .
C37 P2 C31 C36 -169.3(3) . .
Cu1 P2 C31 C36 64.7(4) . .
C36 C31 C32 C33 -2.1(7) . .
P2 C31 C32 C33 171.0(4) . .
C31 C32 C33 C34 0.1(8) . .
C32 C33 C34 C35 1.9(9) . .
C33 C34 C35 C36 -1.8(8) . .
C34 C35 C36 C31 -0.2(8) . .
C32 C31 C36 C35 2.1(7) . .
P2 C31 C36 C35 -171.4(4) . .
C43 P2 C37 C42 -3.7(4) . .
C31 P2 C37 C42 104.4(4) . .
Cu1 P2 C37 C42 -129.6(4) . .
C43 P2 C37 C38 171.0(3) . .
C31 P2 C37 C38 -80.9(4) . .
Cu1 P2 C37 C38 45.1(4) . .
C42 C37 C38 C39 -1.1(7) . .
P2 C37 C38 C39 -176.1(4) . .
C37 C38 C39 C40 1.1(7) . .
C38 C39 C40 C41 -0.9(8) . .
C39 C40 C41 C42 0.9(9) . .
C38 C37 C42 C41 1.1(7) . .
P2 C37 C42 C41 175.7(4) . .
C40 C41 C42 C37 -1.0(8) . .
C31 P2 C43 C48 -32.1(4) . .
C37 P2 C43 C48 78.2(4) . .
Cu1 P2 C43 C48 -156.0(3) . .
C31 P2 C43 C44 147.0(4) . .
C37 P2 C43 C44 -102.7(4) . .
Cu1 P2 C43 C44 23.1(4) . .
C48 C43 C44 C45 0.6(7) . .
P2 C43 C44 C45 -178.5(4) . .
C43 C44 C45 C46 -0.7(8) . .
C44 C45 C46 C47 0.6(8) . .
C45 C46 C47 C48 -0.5(8) . .
C44 C43 C48 C47 -0.5(7) . .
P2 C43 C48 C47 178.6(4) . .
C46 C47 C48 C43 0.5(8) . .
C55 O51 C52 C53 -14.9(18) . .
O51 C52 C53 C54 28.1(17) . .
C52 C53 C54 C55 -34(2) . .
C53 C54 C55 O51 23(3) . .
C52 O51 C55 C54 -2(2) . .
C65 O61 C62 C63 0.7(19) . .
O61 C62 C63 C64 10(2) . .
C62 C63 C64 C65 -16.7(16) . .
C62 O61 C65 C64 -11.7(13) . .
C63 C64 C65 O61 16.8(11) . .
C75 O71 C72 C73 -15.0(9) . .
O71 C72 C73 C74 17.6(10) . .
C72 C73 C74 C75 -13.1(11) . .
C72 O71 C75 C74 6.2(9) . .
C73 C74 C75 O71 4.6(11) . .
