#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501040.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_4501040
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            'C115 H113 B3 Cu3 F12 N9 O4 P3'
_chemical_formula_weight         2229.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 94.589(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.044(2)
_cell_length_b                   23.6112(8)
_cell_length_c                   26.174(4)
_cell_measurement_reflns_used    305
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.020
_cell_volume                     11731(2)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'very regular fragment'
_exptl_crystal_F_000             4612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.125
_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     1342
_refine_ls_number_reflns         20614
_refine_ls_number_restraints     436
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1009
_refine_ls_R_factor_obs          0.1009
_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)+(0.1759P)²+10.1264P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3106
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_obs         0.2820
_refine_ls_wR_factor_ref         0.3106
_reflns_number_gt                11855
_reflns_number_observed          11855
_reflns_number_total             20614
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006502_si_001.cif
_cod_data_source_block           FEMK94
_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 (169
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 (236 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11732(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4501040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.21934(4) 0.51361(3) 0.04909(3) 0.0313(3) Uani 1 d .
Cu3 Cu 0.07066(4) 0.13481(3) 0.27369(3) 0.0299(2) Uani 1 d .
Cu2 Cu 0.49067(5) -0.19314(3) 0.33452(3) 0.0321(3) Uani 1 d .
C1 C 0.1412(4) 0.4400(3) 0.1151(3) 0.042(2) Uani 1 d .
H1 H 0.1115 0.4718 0.1141 0.051 Uiso 1 calc R
C2 C 0.1251(4) 0.3959(3) 0.1459(3) 0.043(2) Uani 1 d .
H2 H 0.0859 0.3983 0.1655 0.051 Uiso 1 calc R
C3 C 0.1672(4) 0.3468(3) 0.1482(3) 0.0282(16) Uani 1 d .
C4 C 0.2247(4) 0.3484(3) 0.1188(3) 0.0386(19) Uani 1 d .
H4 H 0.2552 0.3171 0.1186 0.046 Uiso 1 calc R
C5 C 0.2374(4) 0.3954(3) 0.0897(3) 0.040(2) Uani 1 d .
H5 H 0.2776 0.3954 0.0711 0.048 Uiso 1 calc R
C6 C 0.1504(4) 0.2982(3) 0.1798(3) 0.0302(17) Uani 1 d .
C7 C 0.0959(4) 0.2993(3) 0.2113(3) 0.044(2) Uani 1 d .
H7 H 0.0689 0.3324 0.2133 0.052 Uiso 1 calc R
C8 C 0.0804(4) 0.2527(3) 0.2399(3) 0.043(2) Uani 1 d .
H8 H 0.0430 0.2552 0.2611 0.052 Uiso 1 calc R
C9 C 0.1702(4) 0.2024(3) 0.2089(3) 0.041(2) Uani 1 d .
H9 H 0.1968 0.1689 0.2080 0.050 Uiso 1 calc R
C10 C 0.1893(4) 0.2483(3) 0.1791(3) 0.0377(19) Uani 1 d .
H10 H 0.2278 0.2455 0.1589 0.045 Uiso 1 calc R
C11 C 0.2645(4) 0.5511(3) 0.1563(3) 0.0387(19) Uani 1 d .
H11 H 0.2639 0.5119 0.1626 0.046 Uiso 1 calc R
C12 C 0.3001(4) 0.5842(3) 0.1920(3) 0.0370(18) Uani 1 d .
H12 H 0.3213 0.5686 0.2225 0.044 Uiso 1 calc R
C13 C 0.3044(4) 0.6433(3) 0.1819(3) 0.0315(17) Uani 1 d .
C14 C 0.2677(5) 0.6618(3) 0.1394(3) 0.047(2) Uani 1 d .
H14 H 0.2669 0.7008 0.1324 0.056 Uiso 1 calc R
C15 C 0.2315(4) 0.6261(3) 0.1059(3) 0.043(2) Uani 1 d .
H15 H 0.2065 0.6412 0.0766 0.051 Uiso 1 calc R
C16 C 0.3486(4) 0.6802(3) 0.2182(3) 0.0329(17) Uani 1 d .
C17 C 0.4053(4) 0.6611(3) 0.2483(3) 0.044(2) Uani 1 d .
H17 H 0.4179 0.6227 0.2470 0.053 Uiso 1 calc R
C18 C 0.4443(4) 0.6972(3) 0.2807(3) 0.0408(19) Uani 1 d .
H18 H 0.4832 0.6826 0.3009 0.049 Uiso 1 calc R
C19 C 0.3734(4) 0.7709(3) 0.2548(3) 0.0412(19) Uani 1 d .
H19 H 0.3609 0.8093 0.2571 0.049 Uiso 1 calc R
C20 C 0.3338(4) 0.7379(3) 0.2216(3) 0.046(2) Uani 1 d .
H20 H 0.2964 0.7537 0.2007 0.055 Uiso 1 calc R
C21 C 0.3472(4) 0.4631(3) 0.0069(3) 0.0360(18) Uani 1 d .
H21 H 0.3142 0.4361 -0.0060 0.043 Uiso 1 calc R
C22 C 0.4129(4) 0.4608(3) -0.0091(3) 0.0351(18) Uani 1 d .
H22 H 0.4245 0.4324 -0.0322 0.042 Uiso 1 calc R
C23 C 0.4639(4) 0.5006(3) 0.0087(3) 0.0339(17) Uani 1 d .
C24 C 0.4417(4) 0.5418(4) 0.0419(4) 0.056(3) Uani 1 d .
H24 H 0.4730 0.5702 0.0545 0.067 Uiso 1 calc R
C25 C 0.3745(4) 0.5408(4) 0.0562(3) 0.051(2) Uani 1 d .
H25 H 0.3611 0.5691 0.0787 0.061 Uiso 1 calc R
C26 C 0.4816(6) -0.2809(3) 0.4152(3) 0.061(3) Uani 1 d .
H26 H 0.4839 -0.3055 0.3872 0.074 Uiso 1 calc R
C27 C 0.0247(5) 0.1959(3) 0.5374(3) 0.054(2) Uani 1 d .
H27 H 0.0242 0.1564 0.5331 0.065 Uiso 1 calc R
C28 C 0.0317(4) 0.2310(3) 0.4957(3) 0.0395(19) Uani 1 d .
C29 C 0.0290(6) 0.2885(3) 0.5048(3) 0.059(3) Uani 1 d .
H29 H 0.0322 0.3146 0.4781 0.071 Uiso 1 calc R
C30 C 0.4786(6) -0.1935(3) 0.4463(3) 0.058(3) Uani 1 d .
H30 H 0.4796 -0.1541 0.4408 0.069 Uiso 1 calc R
C31 C 0.0402(4) 0.2080(3) 0.4441(3) 0.0359(18) Uani 1 d .
C32 C 0.0075(5) 0.1584(3) 0.4267(3) 0.053(2) Uani 1 d .
H32 H -0.0204 0.1374 0.4479 0.064 Uiso 1 calc R
C33 C 0.0167(5) 0.1404(3) 0.3773(3) 0.054(2) Uani 1 d .
H33 H -0.0071 0.1074 0.3656 0.065 Uiso 1 calc R
C34 C 0.0905(5) 0.2111(4) 0.3641(3) 0.059(3) Uani 1 d .
H34 H 0.1225 0.2285 0.3435 0.070 Uiso 1 calc R
C35 C 0.0819(5) 0.2339(4) 0.4115(3) 0.063(3) Uani 1 d .
H35 H 0.1052 0.2677 0.4215 0.075 Uiso 1 calc R
C36 C 0.3583(4) -0.1317(3) 0.3571(3) 0.046(2) Uani 1 d .
H36 H 0.3496 -0.1660 0.3737 0.055 Uiso 1 calc R
C37 C 0.3054(4) -0.0925(3) 0.3529(4) 0.050(2) Uani 1 d .
H37 H 0.2619 -0.1003 0.3660 0.060 Uiso 1 calc R
C38 C 0.3163(4) -0.0413(3) 0.3293(3) 0.0331(17) Uani 1 d .
C39 C 0.3825(4) -0.0324(3) 0.3128(3) 0.0399(19) Uani 1 d .
H39 H 0.3932 0.0022 0.2974 0.048 Uiso 1 calc R
C40 C 0.4331(4) -0.0744(3) 0.3189(3) 0.0390(19) Uani 1 d .
H40 H 0.4781 -0.0671 0.3080 0.047 Uiso 1 calc R
C41 C 0.2593(4) 0.0020(3) 0.3206(3) 0.0373(19) Uani 1 d .
C42 C 0.1903(4) -0.0130(3) 0.3172(4) 0.058(3) Uani 1 d .
H42 H 0.1776 -0.0506 0.3236 0.070 Uiso 1 calc R
C43 C 0.1397(4) 0.0261(3) 0.3047(4) 0.053(2) Uani 1 d .
H43 H 0.0925 0.0142 0.3028 0.064 Uiso 1 calc R
C44 C 0.2192(4) 0.0944(3) 0.2996(4) 0.048(2) Uani 1 d .
H44 H 0.2305 0.1327 0.2950 0.057 Uiso 1 calc R
C45 C 0.2740(4) 0.0573(3) 0.3108(4) 0.056(3) Uani 1 d .
H45 H 0.3209 0.0699 0.3117 0.067 Uiso 1 calc R
P1 P 0.17992(10) 0.55333(8) -0.02372(8) 0.0336(5) Uani 1 d .
C46A C 0.1776(5) 0.5096(3) -0.0818(4) 0.047(2) Uani 1 d .
C47A C 0.1855(4) 0.4514(3) -0.0773(4) 0.047(2) Uani 1 d .
H47A H 0.1900 0.4347 -0.0446 0.056 Uiso 1 calc R
C48A C 0.1868(5) 0.4180(4) -0.1202(4) 0.058(3) Uani 1 d .
H48A H 0.1912 0.3784 -0.1171 0.070 Uiso 1 calc R
C49A C 0.1818(5) 0.4426(5) -0.1668(5) 0.075(3) Uani 1 d .
H49A H 0.1841 0.4197 -0.1961 0.091 Uiso 1 calc R
C50A C 0.1734(6) 0.5007(4) -0.1729(4) 0.069(3) Uani 1 d .
H50A H 0.1694 0.5172 -0.2057 0.083 Uiso 1 calc R
C51A C 0.1710(5) 0.5329(4) -0.1303(3) 0.058(2) Uani 1 d .
H51A H 0.1647 0.5722 -0.1339 0.070 Uiso 1 calc R
C46B C 0.2401(4) 0.6088(3) -0.0400(3) 0.0335(17) Uani 1 d .
C47B C 0.3021(4) 0.5954(4) -0.0613(3) 0.045(2) Uani 1 d .
H47B H 0.3104 0.5574 -0.0697 0.054 Uiso 1 calc R
C48B C 0.3523(5) 0.6352(4) -0.0709(4) 0.065(3) Uani 1 d .
H48B H 0.3942 0.6241 -0.0848 0.079 Uiso 1 calc R
C49B C 0.3408(5) 0.6906(4) -0.0600(3) 0.057(3) Uani 1 d .
H49B H 0.3745 0.7181 -0.0667 0.069 Uiso 1 calc R
C50B C 0.2797(5) 0.7062(4) -0.0392(4) 0.057(2) Uani 1 d .
H50B H 0.2721 0.7446 -0.0319 0.069 Uiso 1 calc R
C51B C 0.2287(4) 0.6660(3) -0.0287(3) 0.044(2) Uani 1 d .
H51B H 0.1872 0.6772 -0.0142 0.053 Uiso 1 calc R
C46C C 0.0934(4) 0.5867(3) -0.0240(3) 0.0415(19) Uani 1 d .
C47C C 0.0674(4) 0.6249(4) -0.0604(4) 0.053(2) Uani 1 d .
H47C H 0.0957 0.6357 -0.0865 0.064 Uiso 1 calc R
C48C C 0.0019(5) 0.6477(4) -0.0595(5) 0.068(3) Uani 1 d .
H48C H -0.0141 0.6748 -0.0841 0.082 Uiso 1 calc R
C49C C -0.0412(5) 0.6307(4) -0.0220(5) 0.066(3) Uani 1 d .
H49C H -0.0873 0.6448 -0.0222 0.079 Uiso 1 calc R
C50C C -0.0168(5) 0.5935(4) 0.0151(4) 0.065(3) Uani 1 d .
H50C H -0.0451 0.5834 0.0415 0.078 Uiso 1 calc R
C51C C 0.0502(4) 0.5709(4) 0.0135(4) 0.053(2) Uani 1 d .
H51C H 0.0666 0.5443 0.0384 0.063 Uiso 1 calc R
P2 P 0.58849(10) -0.17381(8) 0.29881(8) 0.0337(5) Uani 1 d .
C52A C 0.6647(4) -0.1475(4) 0.3377(3) 0.045(2) Uani 1 d .
C53A C 0.7329(4) -0.1539(4) 0.3240(4) 0.060(3) Uani 1 d .
H53A H 0.7416 -0.1737 0.2941 0.072 Uiso 1 calc R
C54A C 0.7885(5) -0.1310(5) 0.3549(4) 0.070(3) Uani 1 d .
H54A H 0.8348 -0.1364 0.3459 0.084 Uiso 1 calc R
C55A C 0.7775(5) -0.1010(5) 0.3974(4) 0.069(3) Uani 1 d .
H55A H 0.8157 -0.0860 0.4180 0.083 Uiso 1 calc R
C56A C 0.7109(6) -0.0927(5) 0.4099(4) 0.079(3) Uani 1 d .
H56A H 0.7032 -0.0705 0.4387 0.095 Uiso 1 calc R
C57A C 0.6531(5) -0.1161(4) 0.3813(4) 0.060(3) Uani 1 d .
H57A H 0.6072 -0.1108 0.3912 0.072 Uiso 1 calc R
C52B C 0.5733(4) -0.1202(3) 0.2497(3) 0.043(2) Uani 1 d .
C53B C 0.5205(5) -0.1290(4) 0.2116(4) 0.057(2) Uani 1 d .
H53B H 0.4987 -0.1647 0.2086 0.068 Uiso 1 calc R
C54B C 0.5299(7) -0.0335(6) 0.1829(5) 0.094(4) Uani 1 d .
H54B H 0.5146 -0.0037 0.1609 0.113 Uiso 1 calc R
C55B C 0.4983(5) -0.0858(5) 0.1772(4) 0.071(3) Uani 1 d .
H55B H 0.4627 -0.0925 0.1508 0.085 Uiso 1 calc R
C56B C 0.5825(7) -0.0243(5) 0.2196(6) 0.097(4) Uani 1 d .
H56B H 0.6048 0.0112 0.2226 0.117 Uiso 1 calc R
C57B C 0.6029(5) -0.0673(4) 0.2524(4) 0.066(3) Uani 1 d .
H57B H 0.6391 -0.0602 0.2782 0.079 Uiso 1 calc R
C52C C 0.6217(4) -0.2333(3) 0.2647(4) 0.049(2) Uani 1 d .
C53C C 0.6369(5) -0.2330(5) 0.2148(5) 0.082(4) Uani 1 d .
H53C H 0.6319 -0.1997 0.1953 0.098 Uiso 1 calc R
C54C C 0.6598(6) -0.2825(9) 0.1931(7) 0.127(7) Uani 1 d .
H54C H 0.6690 -0.2817 0.1583 0.152 Uiso 1 calc R
C55C C 0.6694(8) -0.3294(8) 0.2177(12) 0.157(12) Uani 1 d .
H55C H 0.6878 -0.3613 0.2019 0.188 Uiso 1 calc R
C56C C 0.6514(9) -0.3316(6) 0.2686(10) 0.150(8) Uani 1 d .
H56C H 0.6549 -0.3658 0.2870 0.180 Uiso 1 calc R
C57C C 0.6281(6) -0.2823(5) 0.2921(6) 0.095(4) Uani 1 d .
H57C H 0.6171 -0.2831 0.3264 0.114 Uiso 1 calc R
P3 P -0.01279(10) 0.09749(7) 0.22104(8) 0.0299(4) Uani 1 d .
C58A C 0.0204(4) 0.0342(3) 0.1909(3) 0.0310(17) Uani 1 d .
C59A C 0.0889(4) 0.0364(4) 0.1752(3) 0.048(2) Uani 1 d .
H59A H 0.1147 0.0702 0.1793 0.058 Uiso 1 calc R
C60A C 0.0796(6) -0.0599(4) 0.1478(4) 0.063(3) Uani 1 d .
H60A H 0.0991 -0.0922 0.1334 0.075 Uiso 1 calc R
C61A C 0.1196(5) -0.0103(4) 0.1538(4) 0.060(3) Uani 1 d .
H61A H 0.1658 -0.0086 0.1436 0.072 Uiso 1 calc R
C62A C 0.0129(6) -0.0618(3) 0.1626(4) 0.065(3) Uani 1 d .
H62A H -0.0133 -0.0955 0.1581 0.077 Uiso 1 calc R
C63A C -0.0174(5) -0.0150(3) 0.1841(3) 0.050(2) Uani 1 d .
H63A H -0.0637 -0.0170 0.1941 0.060 Uiso 1 calc R
C58B C -0.0459(4) 0.1417(3) 0.1677(3) 0.0354(18) Uani 1 d .
C59B C -0.0507(4) 0.1249(3) 0.1175(3) 0.042(2) Uani 1 d .
H59B H -0.0378 0.0877 0.1096 0.050 Uiso 1 calc R
C60B C -0.0741(5) 0.1613(4) 0.0778(4) 0.056(2) Uani 1 d .
H60B H -0.0752 0.1499 0.0433 0.067 Uiso 1 calc R
C61B C -0.0961(5) 0.2158(4) 0.0915(4) 0.058(3) Uani 1 d .
H61B H -0.1139 0.2407 0.0656 0.069 Uiso 1 calc R
C62B C -0.0925(5) 0.2330(4) 0.1403(4) 0.052(2) Uani 1 d .
H62B H -0.1075 0.2696 0.1485 0.062 Uiso 1 calc R
C63B C -0.0666(4) 0.1966(3) 0.1784(3) 0.042(2) Uani 1 d .
H63B H -0.0628 0.2092 0.2126 0.051 Uiso 1 calc R
C58C C -0.0933(4) 0.0716(3) 0.2476(3) 0.0361(18) Uani 1 d .
C59C C -0.1606(4) 0.0857(3) 0.2280(3) 0.0363(18) Uani 1 d .
H59C H -0.1670 0.1099 0.1995 0.044 Uiso 1 calc R
C60C C -0.2176(4) 0.0644(3) 0.2499(4) 0.049(2) Uani 1 d .
H60C H -0.2632 0.0739 0.2361 0.059 Uiso 1 calc R
C61C C -0.2092(5) 0.0288(4) 0.2927(4) 0.055(2) Uani 1 d .
H61C H -0.2486 0.0152 0.3083 0.066 Uiso 1 calc R
C62C C -0.1417(4) 0.0141(4) 0.3117(3) 0.047(2) Uani 1 d .
H62C H -0.1350 -0.0115 0.3391 0.057 Uiso 1 calc R
C63C C -0.0851(4) 0.0370(3) 0.2905(3) 0.0420(19) Uani 1 d .
H63C H -0.0395 0.0291 0.3052 0.050 Uiso 1 calc R
N1 N 0.1957(3) 0.4414(2) 0.0864(2) 0.0322(14) Uani 1 d .
N2 N 0.1163(3) 0.2036(2) 0.2387(2) 0.0352(15) Uani 1 d .
N3 N 0.2308(3) 0.5695(2) 0.1137(2) 0.0321(14) Uani 1 d .
N4 N 0.4290(3) 0.7525(2) 0.2846(2) 0.0353(15) Uani 1 d .
N5 N 0.3261(3) 0.5019(2) 0.0402(2) 0.0311(14) Uani 1 d .
N6 N 0.4846(3) -0.2260(2) 0.4067(2) 0.0381(15) Uani 1 d .
N7 N 0.0558(3) 0.1656(2) 0.3458(2) 0.0345(15) Uani 1 d .
N8 N 0.4211(3) -0.1250(2) 0.3394(2) 0.0365(15) Uani 1 d .
N9 N 0.1524(3) 0.0804(2) 0.2949(2) 0.0356(15) Uani 1 d .
B1 B 0.4171(6) 0.1362(5) 0.2323(5) 0.061(3) Uani 1 d .
F1 F 0.4438(3) 0.1838(2) 0.2564(3) 0.0837(19) Uani 1 d .
F2 F 0.3491(4) 0.1434(3) 0.2137(3) 0.111(2) Uani 1 d .
F3 F 0.4197(4) 0.0924(3) 0.2661(3) 0.114(3) Uani 1 d .
F4 F 0.4572(4) 0.1230(3) 0.1924(3) 0.105(2) Uani 1 d .
B2 B 0.8001(8) 0.1907(4) 0.9495(4) 0.065(4) Uani 1 d .
F5 F 0.8393(4) 0.1494(2) 0.9282(2) 0.088(2) Uani 1 d .
F6 F 0.7630(5) 0.1669(2) 0.9877(3) 0.108(3) Uani 1 d .
F7 F 0.7502(4) 0.2099(3) 0.9110(3) 0.101(2) Uani 1 d .
F8 F 0.8383(4) 0.2357(3) 0.9666(3) 0.105(2) Uani 1 d .
B3 B 0.9809(8) 0.0722(5) 0.6281(7) 0.080(4) Uani 1 d .
F9 F 0.9299(4) 0.1018(4) 0.6090(5) 0.186(6) Uani 1 d .
F10 F 0.9802(6) 0.0774(3) 0.6830(5) 0.148(4) Uani 1 d .
F11 F 0.9753(3) 0.0149(2) 0.6201(2) 0.0782(18) Uani 1 d .
F12 F 1.0448(3) 0.0923(3) 0.6194(3) 0.113(3) Uani 1 d .
O1 O 0.7543(6) 0.2566(6) 0.3268(7) 0.192(6) Uani 1 d DU
C64 C 0.7966(11) 0.2241(10) 0.2994(8) 0.246(10) Uani 1 d DU
H64A H 0.8173 0.2474 0.2735 0.295 Uiso 1 calc R
H64B H 0.7688 0.1940 0.2818 0.295 Uiso 1 calc R
C65 C 0.8489(11) 0.2010(10) 0.3319(9) 0.256(11) Uani 1 d DU
H65A H 0.8323 0.1671 0.3489 0.308 Uiso 1 calc R
H65B H 0.8902 0.1911 0.3137 0.308 Uiso 1 calc R
C66 C 0.8637(11) 0.2434(11) 0.3659(10) 0.260(11) Uani 1 d DU
H66A H 0.9041 0.2656 0.3565 0.312 Uiso 1 calc R
H66B H 0.8740 0.2284 0.4006 0.312 Uiso 1 calc R
C67 C 0.8032(13) 0.2760(10) 0.3631(10) 0.260(11) Uani 1 d DU
H67A H 0.7833 0.2758 0.3965 0.312 Uiso 1 calc R
H67B H 0.8153 0.3152 0.3551 0.312 Uiso 1 calc R
O2 O 0.0839(11) 0.3770(6) 0.4099(6) 0.236(8) Uani 1 d DU
C68 C 0.1407(13) 0.4115(11) 0.4077(9) 0.248(10) Uani 1 d DU
H68A H 0.1823 0.3892 0.4008 0.298 Uiso 1 calc R
H68B H 0.1505 0.4312 0.4404 0.298 Uiso 1 calc R
C69 C 0.1255(17) 0.4501(10) 0.3689(10) 0.275(12) Uani 1 d DU
H69A H 0.0955 0.4808 0.3799 0.331 Uiso 1 calc R
H69B H 0.1685 0.4662 0.3566 0.331 Uiso 1 calc R
C70 C 0.0908(17) 0.4169(12) 0.3327(7) 0.284(11) Uani 1 d DU
H70A H 0.1238 0.3962 0.3127 0.341 Uiso 1 calc R
H70B H 0.0591 0.4394 0.3094 0.341 Uiso 1 calc R
C71 C 0.0541(15) 0.3810(11) 0.3613(8) 0.280(11) Uani 1 d DU
H71A H 0.0056 0.3946 0.3620 0.336 Uiso 1 calc R
H71B H 0.0525 0.3434 0.3454 0.336 Uiso 1 calc R
O3 O 0.4390(5) 0.6804(4) 0.1104(4) 0.129(3) Uani 1 d DU
C72 C 0.4243(11) 0.6931(7) 0.0615(6) 0.163(7) Uani 1 d DU
H72A H 0.3730 0.6945 0.0540 0.196 Uiso 1 calc R
H72B H 0.4429 0.6635 0.0401 0.196 Uiso 1 calc R
C73 C 0.4527(14) 0.7440(8) 0.0498(6) 0.229(9) Uani 1 d DU
H73A H 0.4154 0.7709 0.0388 0.275 Uiso 1 calc R
H73B H 0.4837 0.7395 0.0220 0.275 Uiso 1 calc R
C74 C 0.4905(13) 0.7635(7) 0.0934(6) 0.194(8) Uani 1 d DU
H74A H 0.5403 0.7687 0.0875 0.232 Uiso 1 calc R
H74B H 0.4715 0.7997 0.1046 0.232 Uiso 1 calc R
C75 C 0.4827(11) 0.7224(7) 0.1286(6) 0.169(7) Uani 1 d DU
H75A H 0.4638 0.7393 0.1589 0.203 Uiso 1 calc R
H75B H 0.5290 0.7063 0.1393 0.203 Uiso 1 calc R
O4 O 0.7494(12) 0.6818(10) 0.4437(12) 0.341(11) Uani 1 d DU
C76 C 0.7801(12) 0.7284(13) 0.4621(16) 0.323(12) Uani 1 d DU
H76A H 0.8011 0.7486 0.4344 0.388 Uiso 1 calc R
H76B H 0.8180 0.7183 0.4880 0.388 Uiso 1 calc R
C77 C 0.7331(15) 0.7632(10) 0.4836(16) 0.309(12) Uani 1 d DU
H77A H 0.7433 0.7656 0.5208 0.371 Uiso 1 calc R
H77B H 0.7340 0.8014 0.4690 0.371 Uiso 1 calc R
C78 C 0.6698(11) 0.7376(12) 0.4714(15) 0.306(12) Uani 1 d DU
H78A H 0.6483 0.7507 0.4382 0.367 Uiso 1 calc R
H78B H 0.6371 0.7440 0.4978 0.367 Uiso 1 calc R
C79 C 0.6898(14) 0.6818(10) 0.4694(15) 0.317(12) Uani 1 d DU
H79A H 0.6994 0.6663 0.5040 0.381 Uiso 1 calc R
H79B H 0.6527 0.6591 0.4511 0.381 Uiso 1 calc R
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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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
N1 Cu1 N5 101.4(2) . . y
N1 Cu1 N3 98.6(2) . . y
N5 Cu1 N3 97.6(2) . . y
N1 Cu1 P1 134.41(19) . . y
N5 Cu1 P1 103.16(18) . . y
N3 Cu1 P1 115.30(17) . . y
N9 Cu3 N7 97.4(2) . . y
N9 Cu3 N2 105.7(2) . . y
N7 Cu3 N2 102.7(2) . . y
N9 Cu3 P3 114.29(19) . . y
N7 Cu3 P3 124.64(18) . . y
N2 Cu3 P3 110.00(19) . . y
N6 Cu2 N8 98.7(2) . . y
N6 Cu2 N4 105.6(2) . 1_545 y
N8 Cu2 N4 100.4(2) . 1_545 y
N6 Cu2 P2 125.54(19) . . y
N8 Cu2 P2 115.32(17) . . y
N4 Cu2 P2 108.11(17) 1_545 . y
N1 C1 C2 125.1(7) . . y
C1 C2 C3 119.8(7) . . y
C4 C3 C2 115.3(6) . . y
C4 C3 C6 123.5(6) . . y
C2 C3 C6 121.3(6) . . y
C5 C4 C3 120.5(7) . . y
N1 C5 C4 123.9(7) . . y
C7 C6 C10 116.8(6) . . y
C7 C6 C3 122.2(6) . . y
C10 C6 C3 121.0(6) . . y
C6 C7 C8 121.1(7) . . y
N2 C8 C7 123.0(7) . . y
N2 C9 C10 123.6(7) . . y
C6 C10 C9 119.1(7) . . y
N3 C11 C12 125.3(7) . . y
C11 C12 C13 118.0(7) . . y
C14 C13 C12 116.1(7) . . y
C14 C13 C16 124.6(7) . . y
C12 C13 C16 119.3(7) . . y
C13 C14 C15 122.5(7) . . y
N3 C15 C14 121.6(8) . . y
C17 C16 C20 116.2(7) . . y
C17 C16 C13 123.7(6) . . y
C20 C16 C13 120.1(7) . . y
C16 C17 C18 121.1(7) . . y
N4 C18 C17 122.5(8) . . y
N4 C19 C20 124.2(7) . . y
C19 C20 C16 119.9(8) . . y
N5 C21 C22 124.0(7) . . y
C21 C22 C23 120.1(7) . . y
C24 C23 C22 115.9(7) . . y
C24 C23 C23 122.8(8) . 3_665 y
C22 C23 C23 121.3(8) . 3_665 y
C25 C24 C23 119.9(8) . . y
N5 C25 C24 124.2(8) . . y
N6 C26 C27 123.7(8) . 2_546 y
C26 C27 C28 119.6(7) 2_556 . y
C29 C28 C27 116.4(7) . . y
C29 C28 C31 122.0(7) . . y
C27 C28 C31 121.6(7) . . y
C30 C29 C28 118.5(8) 2_556 . y
N6 C30 C29 125.7(8) . 2_546 y
C35 C31 C32 116.3(7) . . y
C35 C31 C28 121.4(7) . . y
C32 C31 C28 122.2(7) . . y
C31 C32 C33 118.6(7) . . y
N7 C33 C32 124.9(8) . . y
N7 C34 C35 123.3(7) . . y
C31 C35 C34 120.6(8) . . y
N8 C36 C37 124.7(7) . . y
C36 C37 C38 119.6(7) . . y
C37 C38 C39 116.5(7) . . y
C37 C38 C41 122.2(7) . . y
C39 C38 C41 121.2(6) . . y
C38 C39 C40 120.0(7) . . y
N8 C40 C39 123.2(7) . . y
C42 C41 C45 116.7(7) . . y
C42 C41 C38 121.3(7) . . y
C45 C41 C38 121.7(7) . . y
C41 C42 C43 120.3(7) . . y
N9 C43 C42 124.4(8) . . y
N9 C44 C45 125.0(7) . . y
C41 C45 C44 119.1(7) . . y
C46B P1 C46C 105.9(4) . . y
C46B P1 C46A 100.7(4) . . y
C46C P1 C46A 106.1(4) . . y
C46B P1 Cu1 109.5(3) . . y
C46C P1 Cu1 115.6(3) . . y
C46A P1 Cu1 117.5(3) . . y
C51A C46A C47A 118.4(8) . . y
C51A C46A P1 122.1(6) . . y
C47A C46A P1 119.5(7) . . y
C48A C47A C46A 120.5(9) . . y
C49A C48A C47A 119.2(9) . . y
C48A C49A C50A 121.9(10) . . y
C51A C50A C49A 118.2(10) . . y
C50A C51A C46A 121.8(9) . . y
C47B C46B C51B 117.2(7) . . y
C47B C46B P1 120.4(6) . . y
C51B C46B P1 122.2(6) . . y
C48B C47B C46B 123.0(8) . . y
C49B C48B C47B 119.4(9) . . y
C48B C49B C50B 119.9(8) . . y
C49B C50B C51B 121.3(8) . . y
C50B C51B C46B 119.2(8) . . y
C47C C46C C51C 117.9(8) . . y
C47C C46C P1 124.1(6) . . y
C51C C46C P1 117.9(7) . . y
C48C C47C C46C 121.8(9) . . y
C47C C48C C49C 119.4(10) . . y
C50C C49C C48C 120.3(9) . . y
C49C C50C C51C 119.2(9) . . y
C46C C51C C50C 121.3(9) . . y
C52C P2 C52B 103.6(4) . . y
C52C P2 C52A 104.4(4) . . y
C52B P2 C52A 103.5(4) . . y
C52C P2 Cu2 113.0(3) . . y
C52B P2 Cu2 110.8(3) . . y
C52A P2 Cu2 120.0(3) . . y
C53A C52A C57A 119.0(8) . . y
C53A C52A P2 122.9(7) . . y
C57A C52A P2 118.0(6) . . y
C52A C53A C54A 119.7(9) . . y
C55A C54A C53A 121.5(9) . . y
C54A C55A C56A 119.2(9) . . y
C55A C56A C57A 121.9(10) . . y
C52A C57A C56A 118.7(9) . . y
C57B C52B C53B 116.7(9) . . y
C57B C52B P2 124.0(7) . . y
C53B C52B P2 118.4(7) . . y
C52B C53B C55B 121.6(10) . . y
C56B C54B C55B 120.9(11) . . y
C54B C55B C53B 118.3(11) . . y
C54B C56B C57B 119.1(11) . . y
C56B C57B C52B 123.4(11) . . y
C57C C52C C53C 119.5(10) . . y
C57C C52C P2 114.9(9) . . y
C53C C52C P2 125.5(8) . . y
C52C C53C C54C 119.2(14) . . y
C55C C54C C53C 123.9(18) . . y
C54C C55C C56C 118.1(16) . . y
C57C C56C C55C 119.6(18) . . y
C52C C57C C56C 119.6(15) . . y
C58B P3 C58A 104.5(3) . . y
C58B P3 C58C 103.5(4) . . y
C58A P3 C58C 102.6(3) . . y
C58B P3 Cu3 116.1(2) . . y
C58A P3 Cu3 109.9(3) . . y
C58C P3 Cu3 118.6(3) . . y
C63A C58A C59A 119.0(7) . . y
C63A C58A P3 123.6(6) . . y
C59A C58A P3 117.4(6) . . y
C61A C59A C58A 121.5(8) . . y
C62A C60A C61A 120.6(8) . . y
C59A C61A C60A 117.9(8) . . y
C60A C62A C63A 121.2(9) . . y
C58A C63A C62A 119.8(9) . . y
C59B C58B C63B 117.8(7) . . y
C59B C58B P3 124.4(6) . . y
C63B C58B P3 117.9(6) . . y
C58B C59B C60B 122.0(8) . . y
C59B C60B C61B 117.2(9) . . y
C62B C61B C60B 121.8(9) . . y
C61B C62B C63B 119.4(8) . . y
C62B C63B C58B 121.7(8) . . y
C59C C58C C63C 119.0(7) . . y
C59C C58C P3 123.7(6) . . y
C63C C58C P3 117.3(6) . . y
C60C C59C C58C 120.0(8) . . y
C59C C60C C61C 120.9(8) . . y
C62C C61C C60C 118.8(8) . . y
C63C C62C C61C 119.8(8) . . y
C62C C63C C58C 121.4(8) . . y
C1 N1 C5 115.4(6) . . y
C1 N1 Cu1 120.3(5) . . y
C5 N1 Cu1 123.8(5) . . y
C9 N2 C8 116.5(6) . . y
C9 N2 Cu3 127.2(5) . . y
C8 N2 Cu3 115.5(5) . . y
C11 N3 C15 116.4(6) . . y
C11 N3 Cu1 118.6(5) . . y
C15 N3 Cu1 119.3(5) . . y
C19 N4 C18 116.0(7) . . y
C19 N4 Cu2 122.5(5) . 1_565 y
C18 N4 Cu2 121.5(5) . 1_565 y
C25 N5 C21 115.7(6) . . y
C25 N5 Cu1 121.7(5) . . y
C21 N5 Cu1 120.4(5) . . y
C30 N6 C26 116.0(7) . . y
C30 N6 Cu2 121.7(5) . . y
C26 N6 Cu2 122.2(6) . . y
C33 N7 C34 115.9(7) . . y
C33 N7 Cu3 123.1(5) . . y
C34 N7 Cu3 120.8(5) . . y
C36 N8 C40 115.9(6) . . y
C36 N8 Cu2 121.3(5) . . y
C40 N8 Cu2 122.2(5) . . y
C44 N9 C43 114.5(6) . . y
C44 N9 Cu3 125.1(5) . . y
C43 N9 Cu3 120.4(5) . . y
F2 B1 F3 108.3(9) . . y
F2 B1 F1 111.8(10) . . y
F3 B1 F1 109.3(10) . . y
F2 B1 F4 109.3(10) . . y
F3 B1 F4 109.0(10) . . y
F1 B1 F4 109.2(8) . . y
F8 B2 F5 113.5(11) . . y
F8 B2 F6 112.0(9) . . y
F5 B2 F6 109.2(7) . . y
F8 B2 F7 107.4(8) . . y
F5 B2 F7 107.3(9) . . y
F6 B2 F7 107.1(11) . . y
F9 B3 F12 114.6(10) . . y
F9 B3 F11 115.8(12) . . y
F12 B3 F11 112.5(12) . . y
F9 B3 F10 106.1(15) . . y
F12 B3 F10 102.7(11) . . y
F11 B3 F10 103.2(9) . . y
C67 O1 C64 99.1(13) . . y
O1 C64 C65 109.2(14) . . y
C66 C65 C64 102.4(14) . . y
C65 C66 C67 104.4(13) . . y
O1 C67 C66 111.9(13) . . y
C71 O2 C68 101.2(13) . . y
O2 C68 C69 107.8(15) . . y
C70 C69 C68 101.2(16) . . y
C69 C70 C71 102.6(15) . . y
O2 C71 C70 111.4(14) . . y
C72 O3 C75 104.5(10) . . y
O3 C72 C73 111.1(11) . . y
C72 C73 C74 107.4(11) . . y
C75 C74 C73 104.1(11) . . y
C74 C75 O3 112.5(11) . . y
C76 O4 C79 100.6(16) . . y
O4 C76 C77 111.5(15) . . y
C78 C77 C76 103.4(15) . . y
C77 C78 C79 101.1(16) . . y
O4 C79 C78 105.1(18) . . 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 2.034(6) . y
Cu1 N5 2.084(6) . y
Cu1 N3 2.142(6) . y
Cu1 P1 2.201(2) . y
Cu3 N9 2.060(6) . y
Cu3 N7 2.063(6) . y
Cu3 N2 2.088(6) . y
Cu3 P3 2.202(2) . y
Cu2 N6 2.054(6) . y
Cu2 N8 2.095(6) . y
Cu2 N4 2.119(6) 1_545 y
Cu2 P2 2.198(2) . y
C1 N1 1.328(9) . y
C1 C2 1.369(10) . y
C2 C3 1.407(10) . y
C3 C4 1.389(10) . y
C3 C6 1.464(9) . y
C4 C5 1.378(10) . y
C5 N1 1.343(9) . y
C6 C7 1.376(10) . y
C6 C10 1.393(9) . y
C7 C8 1.376(10) . y
C8 N2 1.347(9) . y
C9 N2 1.339(9) . y
C9 C10 1.401(10) . y
C11 N3 1.316(9) . y
C11 C12 1.357(11) . y
C12 C13 1.424(10) . y
C13 C14 1.339(11) . y
C13 C16 1.498(10) . y
C14 C15 1.363(11) . y
C15 N3 1.354(9) . y
C16 C17 1.360(11) . y
C16 C20 1.395(10) . y
C17 C18 1.377(11) . y
C18 N4 1.344(9) . y
C19 N4 1.337(10) . y
C19 C20 1.353(11) . y
C21 N5 1.346(9) . y
C21 C22 1.353(10) . y
C22 C23 1.405(10) . y
C23 C24 1.392(10) . y
C23 C23 1.481(14) 3_665 y
C24 C25 1.362(11) . y
C25 N5 1.343(10) . y
C26 N6 1.318(10) . y
C26 C27 1.371(11) 2_546 y
C27 C26 1.371(11) 2_556 y
C27 C28 1.385(11) . y
C28 C29 1.379(11) . y
C28 C31 1.477(10) . y
C29 C30 1.366(11) 2_556 y
C30 N6 1.302(10) . y
C30 C29 1.366(11) 2_546 y
C31 C35 1.357(10) . y
C31 C32 1.386(11) . y
C32 C33 1.386(11) . y
C33 N7 1.297(9) . y
C34 N7 1.329(10) . y
C34 C35 1.375(11) . y
C36 N8 1.326(9) . y
C36 C37 1.367(11) . y
C37 C38 1.380(10) . y
C38 C39 1.382(10) . y
C38 C41 1.495(10) . y
C39 C40 1.383(10) . y
C40 N8 1.335(9) . y
C41 C42 1.356(11) . y
C41 C45 1.364(11) . y
C42 C43 1.357(11) . y
C43 N9 1.333(9) . y
C44 N9 1.309(10) . y
C44 C45 1.377(11) . y
P1 C46B 1.813(7) . y
P1 C46C 1.827(8) . y
P1 C46A 1.836(9) . y
C46A C51A 1.380(12) . y
C46A C47A 1.385(11) . y
C47A C48A 1.375(12) . y
C48A C49A 1.347(15) . y
C49A C50A 1.390(15) . y
C50A C51A 1.353(12) . y
C46B C47B 1.382(10) . y
C46B C51B 1.405(10) . y
C47B C48B 1.378(12) . y
C48B C49B 1.360(13) . y
C49B C50B 1.373(13) . y
C50B C51B 1.402(11) . y
C46C C47C 1.374(12) . y
C46C C51C 1.381(11) . y
C47C C48C 1.361(12) . y
C48C C49C 1.388(15) . y
C49C C50C 1.362(14) . y
C50C C51C 1.387(12) . y
P2 C52C 1.806(8) . y
P2 C52B 1.811(9) . y
P2 C52A 1.815(9) . y
C52A C53A 1.382(11) . y
C52A C57A 1.392(12) . y
C53A C54A 1.389(13) . y
C54A C55A 1.349(14) . y
C55A C56A 1.350(14) . y
C56A C57A 1.396(13) . y
C52B C57B 1.370(12) . y
C52B C53B 1.373(12) . y
C53B C55B 1.404(13) . y
C54B C56B 1.349(17) . y
C54B C55B 1.378(16) . y
C56B C57B 1.365(14) . y
C52C C57C 1.359(14) . y
C52C C53C 1.362(14) . y
C53C C54C 1.383(17) . y
C54C C55C 1.29(3) . y
C55C C56C 1.41(3) . y
C56C C57C 1.40(2) . y
P3 C58B 1.815(8) . y
P3 C58A 1.825(7) . y
P3 C58C 1.839(8) . y
C58A C63A 1.371(10) . y
C58A C59A 1.399(10) . y
C59A C61A 1.387(11) . y
C60A C62A 1.358(14) . y
C60A C61A 1.400(14) . y
C62A C63A 1.388(11) . y
C58B C59B 1.368(11) . y
C58B C63B 1.390(10) . y
C59B C60B 1.394(12) . y
C60B C61B 1.407(13) . y
C61B C62B 1.337(12) . y
C62B C63B 1.380(12) . y
C58C C59C 1.382(10) . y
C58C C63C 1.387(11) . y
C59C C60C 1.365(10) . y
C60C C61C 1.399(13) . y
C61C C62C 1.384(12) . y
C62C C63C 1.363(11) . y
N4 Cu2 2.118(6) 1_565 y
B1 F2 1.356(14) . y
B1 F3 1.361(13) . y
B1 F1 1.366(12) . y
B1 F4 1.378(12) . y
B2 F8 1.345(14) . y
B2 F5 1.374(11) . y
B2 F6 1.388(13) . y
B2 F7 1.403(14) . y
B3 F9 1.266(14) . y
B3 F12 1.341(15) . y
B3 F11 1.372(14) . y
B3 F10 1.445(18) . y
O1 C67 1.356(14) . y
O1 C64 1.358(13) . y
C64 C65 1.372(14) . y
C65 C66 1.354(14) . y
C66 C67 1.382(14) . y
O2 C71 1.355(14) . y
O2 C68 1.358(14) . y
C68 C69 1.378(15) . y
C69 C70 1.359(15) . y
C70 C71 1.361(14) . y
O3 C72 1.321(12) . y
O3 C75 1.357(12) . y
C72 C73 1.364(12) . y
C73 C74 1.379(13) . y
C74 C75 1.354(13) . y
O4 C76 1.318(15) . y
O4 C79 1.364(15) . y
C76 C77 1.369(14) . y
C77 C78 1.363(15) . y
C78 C79 1.374(15) . y
