#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:34:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180110 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100835.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_7100835
loop_
_publ_author_name
'Samuel Johnson'
'Meghan Doster'
'Hua Han'
'Alana L. Keen'
_publ_section_title
;
Facile Assembly of a Cu9 Amido Complex: A New Tripodal
Ligand Design that Promotes Transition Metal Cluster Formation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517531c
_journal_year                    2006
_chemical_formula_moiety         'C96 H99 Cu9 F36 N6 P2'
_chemical_formula_sum            'C96 H99 Cu9 F36 N6 P2'
_chemical_formula_weight         2653.91
_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'
_cell_angle_alpha                90
_cell_angle_beta                 119.442(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.570(3)
_cell_length_b                   21.151(3)
_cell_length_c                   28.401(3)
_cell_measurement_temperature    140(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     10761(2)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.638
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100835
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 0.20970(5) 0.66157(4) 0.43981(3) 0.0205(2) Uani 1 1 d . . .
Cu2 Cu 0.07992(5) 0.59057(4) 0.38900(3) 0.0222(2) Uani 1 1 d . . .
Cu3 Cu 0.10817(5) 0.63159(4) 0.47919(3) 0.0214(2) Uani 1 1 d . . .
Cu4 Cu 0.12078(5) 0.74319(4) 0.45797(3) 0.0197(2) Uani 1 1 d . . .
Cu5 Cu 0.16460(5) 0.83992(4) 0.43103(4) 0.0219(2) Uani 1 1 d . . .
Cu6 Cu 0.29690(5) 0.82444(4) 0.49911(4) 0.0240(2) Uani 1 1 d . . .
Cu7 Cu 0.31937(5) 0.74135(4) 0.44549(4) 0.0223(2) Uani 1 1 d . . .
Cu8 Cu 0.30189(5) 0.64370(4) 0.39185(4) 0.0243(2) Uani 1 1 d . . .
Cu9 Cu 0.31560(5) 0.56832(4) 0.46345(4) 0.0252(2) Uani 1 1 d . . .
N1 N 0.0766(3) 0.5919(3) 0.3219(2) 0.0213(13) Uani 1 1 d . . .
N2 N 0.0751(3) 0.7887(3) 0.3905(2) 0.0178(12) Uani 1 1 d . . .
N3 N 0.2800(3) 0.7322(3) 0.3685(2) 0.0202(13) Uani 1 1 d . . .
N4 N 0.3106(3) 0.5446(3) 0.5250(2) 0.0248(14) Uani 1 1 d . . .
N5 N 0.3714(3) 0.7567(3) 0.5226(2) 0.0234(14) Uani 1 1 d . . .
N6 N 0.1525(3) 0.7045(3) 0.5272(2) 0.0203(13) Uani 1 1 d . . .
P1 P 0.14588(10) 0.70264(8) 0.35771(7) 0.0182(4) Uani 1 1 d . . .
P2 P 0.27873(10) 0.66596(9) 0.52899(7) 0.0201(4) Uani 1 1 d . . .
C1 C 0.1072(4) 0.6428(3) 0.3050(3) 0.0213(16) Uani 1 1 d . . .
H1A H 0.0675 0.6617 0.271 0.026 Uiso 1 1 calc R . .
H1B H 0.1468 0.6264 0.298 0.026 Uiso 1 1 calc R . .
C2 C 0.0642(4) 0.7515(3) 0.3433(3) 0.0193(15) Uani 1 1 d . . .
H2A H 0.0538 0.7806 0.3131 0.023 Uiso 1 1 calc R . .
H2B H 0.0201 0.7238 0.3316 0.023 Uiso 1 1 calc R . .
C3 C 0.2009(4) 0.7514(3) 0.3372(3) 0.0205(15) Uani 1 1 d . . .
H3A H 0.1827 0.746 0.2981 0.025 Uiso 1 1 calc R . .
H3B H 0.1958 0.7966 0.3441 0.025 Uiso 1 1 calc R . .
C4 C 0.0394(4) 0.5462(3) 0.2837(3) 0.0244(16) Uani 1 1 d . . .
C5 C 0.0084(4) 0.4940(4) 0.2966(3) 0.0301(18) Uani 1 1 d . . .
H5 H 0.0147 0.491 0.332 0.036 Uiso 1 1 calc R . .
C6 C -0.0304(4) 0.4475(4) 0.2599(3) 0.0340(19) Uani 1 1 d . . .
C7 C -0.0428(5) 0.4506(4) 0.2067(3) 0.036(2) Uani 1 1 d . . .
H7 H -0.0715 0.4192 0.1808 0.043 Uiso 1 1 calc R . .
C8 C -0.0121(4) 0.5007(4) 0.1933(3) 0.0298(18) Uani 1 1 d . . .
C9 C 0.0286(4) 0.5474(3) 0.2311(3) 0.0268(17) Uani 1 1 d . . .
H9 H 0.0496 0.581 0.2207 0.032 Uiso 1 1 calc R . .
C10 C -0.0612(7) 0.3939(5) 0.2754(4) 0.059(3) Uani 1 1 d . . .
C11 C -0.0215(5) 0.5086(4) 0.1379(3) 0.036(2) Uani 1 1 d . . .
C12 C 0.3272(4) 0.7594(3) 0.3506(3) 0.0236(16) Uani 1 1 d . . .
C13 C 0.4024(5) 0.7414(4) 0.3766(4) 0.039(2) Uani 1 1 d . . .
H13 H 0.4204 0.7125 0.406 0.047 Uiso 1 1 calc R . .
C14 C 0.4506(5) 0.7649(5) 0.3603(4) 0.050(3) Uani 1 1 d . . .
C15 C 0.4264(5) 0.8085(5) 0.3185(4) 0.051(3) Uani 1 1 d . . .
H15 H 0.4599 0.8256 0.3079 0.062 Uiso 1 1 calc R . .
C16 C 0.3532(5) 0.8262(4) 0.2932(3) 0.038(2) Uani 1 1 d . . .
C17 C 0.3030(4) 0.8027(4) 0.3089(3) 0.0302(18) Uani 1 1 d . . .
H17 H 0.2525 0.8164 0.2909 0.036 Uiso 1 1 calc R . .
C18 C 0.5301(6) 0.7422(7) 0.3881(6) 0.073(4) Uani 1 1 d . . .
C19 C 0.3248(6) 0.8717(6) 0.2468(5) 0.062(3) Uani 1 1 d . . .
C20 C 0.0084(4) 0.8190(3) 0.3828(3) 0.0195(15) Uani 1 1 d . . .
C21 C 0.0085(4) 0.8472(3) 0.4267(3) 0.0238(16) Uani 1 1 d . . .
H21 H 0.0531 0.8472 0.4606 0.029 Uiso 1 1 calc R . .
C22 C -0.0547(4) 0.8755(3) 0.4224(3) 0.0290(18) Uani 1 1 d . . .
C23 C -0.1205(5) 0.8750(4) 0.3735(4) 0.046(2) Uani 1 1 d . . .
H23 H -0.1648 0.8927 0.3705 0.055 Uiso 1 1 calc R . .
C24 C -0.1207(5) 0.8482(4) 0.3292(4) 0.045(2) Uani 1 1 d . . .
C25 C -0.0568(4) 0.8201(4) 0.3335(3) 0.035(2) Uani 1 1 d . . .
H25 H -0.0579 0.8017 0.3026 0.042 Uiso 1 1 calc R . .
C26 C -0.0543(5) 0.9061(4) 0.4694(4) 0.046(2) Uani 1 1 d . . .
C27 C -0.1895(7) 0.8492(8) 0.2765(6) 0.092(5) Uani 1 1 d . . .
C28 C 0.3015(4) 0.5879(3) 0.5606(3) 0.0239(16) Uani 1 1 d . . .
H28A H 0.3482 0.5901 0.5958 0.029 Uiso 1 1 calc R . .
H28B H 0.261 0.5731 0.5671 0.029 Uiso 1 1 calc R . .
C29 C 0.3701(4) 0.7035(3) 0.5553(3) 0.0238(16) Uani 1 1 d . . .
H29A H 0.3865 0.7188 0.5925 0.029 Uiso 1 1 calc R . .
H29B H 0.4065 0.6713 0.5577 0.029 Uiso 1 1 calc R . .
C30 C 0.2348(4) 0.7067(3) 0.5634(3) 0.0214(16) Uani 1 1 d . . .
H30A H 0.2485 0.6855 0.5981 0.026 Uiso 1 1 calc R . .
H30B H 0.2521 0.7511 0.571 0.026 Uiso 1 1 calc R . .
C31 C 0.3106(4) 0.4811(4) 0.5370(3) 0.0300(18) Uani 1 1 d . . .
C32 C 0.3046(4) 0.4352(4) 0.4990(4) 0.035(2) Uani 1 1 d . . .
H32 H 0.3055 0.4481 0.4673 0.042 Uiso 1 1 calc R . .
C33 C 0.2976(5) 0.3720(4) 0.5073(4) 0.044(2) Uani 1 1 d . . .
C34 C 0.2987(5) 0.3501(4) 0.5529(4) 0.042(2) Uani 1 1 d . . .
H34 H 0.293 0.3064 0.5577 0.05 Uiso 1 1 calc R . .
C35 C 0.3083(5) 0.3939(4) 0.5920(4) 0.043(2) Uani 1 1 d . E .
C36 C 0.3147(4) 0.4586(4) 0.5850(3) 0.0334(19) Uani 1 1 d . . .
H36 H 0.322 0.4875 0.6128 0.04 Uiso 1 1 calc R . .
C37 C 0.2864(5) 0.3275(4) 0.4621(5) 0.051(3) Uani 1 1 d . . .
C38 C 0.3131(5) 0.3739(4) 0.6441(4) 0.068(4) Uani 1 1 d D . .
C39 C 0.4441(4) 0.7802(4) 0.5391(3) 0.0280(18) Uani 1 1 d . . .
C40 C 0.4531(4) 0.8270(4) 0.5079(3) 0.035(2) Uani 1 1 d . . .
H40 H 0.41 0.8436 0.4775 0.042 Uiso 1 1 calc R . .
C41 C 0.5220(5) 0.8498(5) 0.5199(4) 0.048(2) Uani 1 1 d . . .
C42 C 0.5855(5) 0.8263(5) 0.5647(4) 0.055(3) Uani 1 1 d . . .
H42 H 0.6335 0.8419 0.5736 0.066 Uiso 1 1 calc R . .
C43 C 0.5780(4) 0.7798(4) 0.5962(4) 0.039(2) Uani 1 1 d . . .
C44 C 0.5078(4) 0.7568(4) 0.5839(3) 0.0350(19) Uani 1 1 d . . .
H44 H 0.5035 0.7253 0.606 0.042 Uiso 1 1 calc R . .
C45 C 0.5293(6) 0.8989(6) 0.4854(6) 0.077(4) Uani 1 1 d . . .
C46 C 0.6446(6) 0.7564(6) 0.6464(5) 0.064(3) Uani 1 1 d . . .
C47 C 0.1108(4) 0.7271(3) 0.5511(3) 0.0237(17) Uani 1 1 d . . .
C48 C 0.0333(5) 0.7186(4) 0.5237(4) 0.0321(19) Uani 1 1 d . . .
H48 H 0.0104 0.6982 0.4895 0.038 Uiso 1 1 calc R . .
C49 C -0.0108(6) 0.7391(4) 0.5448(5) 0.048(3) Uani 1 1 d . . .
C50 C 0.0213(6) 0.7692(5) 0.5941(4) 0.053(3) Uani 1 1 d . . .
H50 H -0.0083 0.7836 0.6092 0.064 Uiso 1 1 calc R . .
C51 C 0.0978(6) 0.7780(5) 0.6212(4) 0.049(3) Uani 1 1 d . . .
C52 C 0.1419(5) 0.7573(4) 0.6004(3) 0.0321(19) Uani 1 1 d . . .
H52 H 0.1943 0.7638 0.6203 0.039 Uiso 1 1 calc R . .
C53 C -0.0914(7) 0.7259(6) 0.5155(6) 0.072(4) Uani 1 1 d . . .
C54 C 0.1326(9) 0.8122(9) 0.6738(5) 0.097(5) Uani 1 1 d . . .
C55 C 0.0354(4) 0.5680(3) 0.4345(3) 0.0239(16) Uani 1 1 d . . .
C56 C -0.0405(4) 0.5867(3) 0.4040(3) 0.0238(16) Uani 1 1 d . . .
C57 C -0.0959(4) 0.5437(4) 0.3928(3) 0.0303(18) Uani 1 1 d . . .
H57 H -0.1464 0.5573 0.373 0.036 Uiso 1 1 calc R . .
C58 C -0.0815(4) 0.4810(4) 0.4089(3) 0.0261(17) Uani 1 1 d . . .
C59 C -0.0071(4) 0.4619(4) 0.4389(3) 0.0273(17) Uani 1 1 d . . .
H59 H 0.0038 0.4193 0.451 0.033 Uiso 1 1 calc R . .
C60 C 0.0506(4) 0.5031(3) 0.4513(3) 0.0251(17) Uani 1 1 d . . .
C61 C -0.0636(4) 0.6540(4) 0.3817(3) 0.035(2) Uani 1 1 d . . .
H61A H -0.0193 0.6811 0.3965 0.053 Uiso 1 1 calc R . .
H61B H -0.0991 0.6706 0.3922 0.053 Uiso 1 1 calc R . .
H61C H -0.087 0.6531 0.3422 0.053 Uiso 1 1 calc R . .
C62 C -0.1437(5) 0.4349(4) 0.3942(4) 0.041(2) Uani 1 1 d . . .
H62A H -0.1393 0.4003 0.373 0.062 Uiso 1 1 calc R . .
H62B H -0.1917 0.4563 0.3728 0.062 Uiso 1 1 calc R . .
H62C H -0.1408 0.4177 0.4272 0.062 Uiso 1 1 calc R . .
C63 C 0.1289(4) 0.4799(4) 0.4816(3) 0.0340(19) Uani 1 1 d . . .
H63A H 0.163 0.5137 0.484 0.051 Uiso 1 1 calc R . .
H63B H 0.1348 0.4436 0.4626 0.051 Uiso 1 1 calc R . .
H63C H 0.1405 0.4671 0.5181 0.051 Uiso 1 1 calc R . .
C64 C 0.2403(4) 0.9044(3) 0.4749(3) 0.0261(17) Uani 1 1 d . . .
C65 C 0.2570(4) 0.9436(4) 0.4411(3) 0.0298(18) Uani 1 1 d . . .
C66 C 0.2593(4) 1.0090(4) 0.4479(4) 0.040(2) Uani 1 1 d . . .
H66 H 0.2722 1.0349 0.4264 0.048 Uiso 1 1 calc R . .
C67 C 0.2436(4) 1.0368(4) 0.4845(4) 0.042(2) Uani 1 1 d . . .
C68 C 0.2267(4) 0.9987(4) 0.5172(4) 0.038(2) Uani 1 1 d . . .
H68 H 0.2164 1.0178 0.5431 0.045 Uiso 1 1 calc R . .
C69 C 0.2246(4) 0.9333(3) 0.5126(3) 0.0271(17) Uani 1 1 d . . .
C70 C 0.2727(5) 0.9164(4) 0.3987(3) 0.0347(19) Uani 1 1 d . . .
H70A H 0.2702 0.8702 0.3993 0.052 Uiso 1 1 calc R . .
H70B H 0.3227 0.9293 0.4063 0.052 Uiso 1 1 calc R . .
H70C H 0.2355 0.9321 0.363 0.052 Uiso 1 1 calc R . .
C71 C 0.2428(6) 1.1083(4) 0.4896(5) 0.064(3) Uani 1 1 d . . .
H71A H 0.2566 1.1195 0.5269 0.096 Uiso 1 1 calc R . .
H71B H 0.1927 1.1244 0.4649 0.096 Uiso 1 1 calc R . .
H71C H 0.2787 1.1271 0.4804 0.096 Uiso 1 1 calc R . .
C72 C 0.2082(5) 0.8959(4) 0.5507(4) 0.040(2) Uani 1 1 d . . .
H72A H 0.193 0.853 0.5366 0.061 Uiso 1 1 calc R . .
H72B H 0.1677 0.9164 0.5538 0.061 Uiso 1 1 calc R . .
H72C H 0.253 0.8941 0.5863 0.061 Uiso 1 1 calc R . .
C73 C 0.3518(4) 0.5609(3) 0.4114(3) 0.0258(17) Uani 1 1 d . . .
C74 C 0.3180(5) 0.5129(4) 0.3719(3) 0.0312(18) Uani 1 1 d . . .
C75 C 0.3618(5) 0.4752(4) 0.3592(3) 0.038(2) Uani 1 1 d . . .
H75 H 0.3385 0.4428 0.333 0.046 Uiso 1 1 calc R . .
C76 C 0.4372(5) 0.4827(4) 0.3829(4) 0.042(2) Uani 1 1 d . . .
C77 C 0.4711(5) 0.5290(4) 0.4219(3) 0.036(2) Uani 1 1 d . . .
H77 H 0.5237 0.5341 0.4389 0.043 Uiso 1 1 calc R . .
C78 C 0.4305(4) 0.5679(4) 0.4367(3) 0.0310(18) Uani 1 1 d . . .
C79 C 0.2344(5) 0.5027(4) 0.3440(4) 0.043(2) Uani 1 1 d . . .
H79A H 0.213 0.5282 0.3619 0.064 Uiso 1 1 calc R . .
H79B H 0.2239 0.4579 0.3461 0.064 Uiso 1 1 calc R . .
H79C H 0.2121 0.5154 0.306 0.064 Uiso 1 1 calc R . .
C80 C 0.4840(6) 0.4418(6) 0.3666(4) 0.068(3) Uani 1 1 d . . .
H80A H 0.5353 0.4392 0.3968 0.101 Uiso 1 1 calc R . .
H80B H 0.4843 0.4606 0.3352 0.101 Uiso 1 1 calc R . .
H80C H 0.4626 0.3992 0.3574 0.101 Uiso 1 1 calc R . .
C81 C 0.4723(5) 0.6138(4) 0.4820(3) 0.036(2) Uani 1 1 d . . .
H81A H 0.4371 0.6436 0.4838 0.054 Uiso 1 1 calc R . .
H81B H 0.5084 0.6371 0.4755 0.054 Uiso 1 1 calc R . .
H81C H 0.4989 0.5908 0.5162 0.054 Uiso 1 1 calc R . .
C82 C 0.9200(13) 0.7500(10) 0.6841(10) 0.078(7) Uiso 0.5 1 d PD . .
H82A H 0.9259 0.7343 0.654 0.117 Uiso 0.5 1 calc PR . .
H82B H 0.8891 0.7203 0.6911 0.117 Uiso 0.5 1 calc PR . .
H82C H 0.9691 0.7537 0.7165 0.117 Uiso 0.5 1 calc PR . .
C83 C 0.8857(9) 0.8087(7) 0.6709(6) 0.106(5) Uiso 1 1 d D . .
H83A H 0.837 0.8043 0.6375 0.127 Uiso 1 1 calc R . .
H83B H 0.9168 0.8376 0.6628 0.127 Uiso 1 1 calc R . .
C84 C 0.8732(8) 0.8380(6) 0.7126(6) 0.090(4) Uiso 1 1 d D . .
H84A H 0.8507 0.8059 0.7257 0.108 Uiso 1 1 calc R . .
H84B H 0.9222 0.8498 0.7435 0.108 Uiso 1 1 calc R . .
C85 C 0.8259(8) 0.8933(7) 0.6958(6) 0.102(5) Uiso 1 1 d D . .
H85A H 0.7775 0.8815 0.6642 0.122 Uiso 1 1 calc R . .
H85B H 0.8492 0.9254 0.6834 0.122 Uiso 1 1 calc R . .
C86 C 0.8105(10) 0.9230(9) 0.7356(7) 0.131(6) Uiso 1 1 d D . .
H86A H 0.8115 0.8903 0.7609 0.157 Uiso 1 1 calc R . .
H86B H 0.8503 0.9541 0.7568 0.157 Uiso 1 1 calc R . .
C87 C 0.7404(17) 0.9540(19) 0.7115(16) 0.169(17) Uiso 0.5 1 d PD . .
H87A H 0.7327 0.9734 0.7397 0.254 Uiso 0.5 1 calc PR . .
H87B H 0.7007 0.9232 0.6913 0.254 Uiso 0.5 1 calc PR . .
H87C H 0.7394 0.9868 0.6868 0.254 Uiso 0.5 1 calc PR . .
C88 C 0.455(3) 0.951(2) 0.6028(19) 0.166(18) Uiso 0.5 1 d PD A 2
H88A H 0.4988 0.9322 0.6033 0.249 Uiso 0.5 1 calc PR A 2
H88B H 0.4264 0.9752 0.5694 0.249 Uiso 0.5 1 calc PR A 2
H88C H 0.4234 0.9175 0.6047 0.249 Uiso 0.5 1 calc PR A 2
C89 C 0.478(3) 0.991(2) 0.647(2) 0.19(2) Uiso 0.5 1 d PD A 2
H89A H 0.5104 1.0252 0.6459 0.23 Uiso 0.5 1 calc PR A 2
H89B H 0.5072 0.9674 0.6813 0.23 Uiso 0.5 1 calc PR A 2
C90 C 0.415(2) 1.0182(18) 0.6461(15) 0.134(13) Uiso 0.5 1 d PD A 2
H90A H 0.3815 0.9833 0.6441 0.161 Uiso 0.5 1 calc PR A 2
H90B H 0.3879 1.043 0.6123 0.161 Uiso 0.5 1 calc PR A 2
C91 C 0.426(3) 1.058(2) 0.6895(18) 0.161(16) Uiso 0.5 1 d PD A 2
H91A H 0.4412 1.0288 0.7205 0.193 Uiso 0.5 1 calc PR A 2
H91B H 0.4717 1.0824 0.6978 0.193 Uiso 0.5 1 calc PR A 2
C92 C 0.379(5) 1.102(3) 0.694(4) 0.31(6) Uiso 0.5 1 d PD A 2
H92A H 0.4047 1.1221 0.7297 0.46 Uiso 0.5 1 calc PR A 2
H92B H 0.3341 1.0799 0.6902 0.46 Uiso 0.5 1 calc PR A 2
H92C H 0.3636 1.1338 0.6658 0.46 Uiso 0.5 1 calc PR A 2
C93 C 0.355(4) 1.088(3) 0.666(3) 0.23(3) Uiso 0.5 1 d PD B 3
H93A H 0.3143 1.0968 0.6288 0.35 Uiso 0.5 1 calc PR B 3
H93B H 0.4026 1.0877 0.6656 0.35 Uiso 0.5 1 calc PR B 3
H93C H 0.3561 1.1215 0.69 0.35 Uiso 0.5 1 calc PR B 3
C94 C 0.343(3) 1.029(2) 0.683(2) 0.21(2) Uiso 0.5 1 d PD B 3
H94A H 0.3467 1.0009 0.6565 0.257 Uiso 0.5 1 calc PR B 3
H94B H 0.2887 1.0317 0.6698 0.257 Uiso 0.5 1 calc PR B 3
C95 C 0.362(2) 0.9837(19) 0.7260(17) 0.147(14) Uiso 0.5 1 d PD B 3
H95A H 0.4074 0.9619 0.7299 0.177 Uiso 0.5 1 calc PR B 3
H95B H 0.3796 1.0095 0.7591 0.177 Uiso 0.5 1 calc PR B 3
C96 C 0.318(3) 0.9348(19) 0.7304(18) 0.179(19) Uiso 0.5 1 d PD B 3
H96A H 0.2745 0.956 0.7301 0.215 Uiso 0.5 1 calc PR B 3
H96B H 0.2972 0.9098 0.6966 0.215 Uiso 0.5 1 calc PR B 3
C97 C 0.3454(19) 0.8902(15) 0.7737(13) 0.098(10) Uiso 0.5 1 d PD B 3
H97A H 0.3054 0.8608 0.7682 0.147 Uiso 0.5 1 calc PR B 3
H97B H 0.3628 0.9127 0.808 0.147 Uiso 0.5 1 calc PR B 3
H97C H 0.3869 0.8666 0.7745 0.147 Uiso 0.5 1 calc PR B 3
C98 C 0.374(3) 0.902(3) 0.764(2) 0.21(3) Uiso 0.5 1 d PD C 1
H98A H 0.3281 0.9213 0.7596 0.32 Uiso 0.5 1 calc PR C 1
H98B H 0.4069 0.9342 0.7629 0.32 Uiso 0.5 1 calc PR C 1
H98C H 0.3992 0.8794 0.7987 0.32 Uiso 0.5 1 calc PR C 1
C99 C 0.355(2) 0.856(2) 0.7200(17) 0.155(15) Uiso 0.5 1 d PD C 1
H99A H 0.3207 0.8231 0.7197 0.186 Uiso 0.5 1 calc PR C 1
H99B H 0.3315 0.8777 0.6845 0.186 Uiso 0.5 1 calc PR C 1
C100 C 0.427(2) 0.8304(17) 0.7335(15) 0.137(13) Uiso 0.5 1 d PD C 1
H00A H 0.4508 0.8143 0.771 0.165 Uiso 0.5 1 calc PR C 1
H00B H 0.4584 0.8646 0.7319 0.165 Uiso 0.5 1 calc PR C 1
C101 C 0.4222(17) 0.7796(15) 0.6976(12) 0.088(9) Uiso 0.5 1 d PD C 1
H01A H 0.4029 0.7965 0.6606 0.106 Uiso 0.5 1 calc PR C 1
H01B H 0.3866 0.7471 0.6963 0.106 Uiso 0.5 1 calc PR C 1
C102 C 0.495(2) 0.750(2) 0.7153(17) 0.163(17) Uiso 0.5 1 d PD C 1
H02A H 0.4892 0.715 0.691 0.245 Uiso 0.5 1 calc PR C 1
H02B H 0.5146 0.7339 0.7522 0.245 Uiso 0.5 1 calc PR C 1
H02C H 0.5295 0.7814 0.7146 0.245 Uiso 0.5 1 calc PR C 1
C103 C 0.452(3) 0.796(3) 0.703(2) 0.22(3) Uiso 0.5 1 d PD D 4
H03A H 0.4157 0.7656 0.7029 0.327 Uiso 0.5 1 calc PR D 4
H03B H 0.476 0.8186 0.7374 0.327 Uiso 0.5 1 calc PR D 4
H03C H 0.4897 0.773 0.6982 0.327 Uiso 0.5 1 calc PR D 4
C104 C 0.414(3) 0.840(2) 0.6598(19) 0.172(18) Uiso 0.5 1 d PD D 4
H04A H 0.3781 0.8661 0.6644 0.206 Uiso 0.5 1 calc PR D 4
H04B H 0.3891 0.8186 0.624 0.206 Uiso 0.5 1 calc PR D 4
C105 C 0.479(3) 0.875(2) 0.668(2) 0.176(18) Uiso 0.5 1 d PD D 4
H05A H 0.5052 0.8922 0.7053 0.211 Uiso 0.5 1 calc PR D 4
H05B H 0.5136 0.8473 0.663 0.211 Uiso 0.5 1 calc PR D 4
C106 C 0.454(3) 0.926(2) 0.630(2) 0.19(2) Uiso 0.5 1 d PD D 4
H06A H 0.423 0.9096 0.5922 0.224 Uiso 0.5 1 calc PR D 4
H06B H 0.4246 0.9571 0.6373 0.224 Uiso 0.5 1 calc PR D 4
C107 C 0.523(3) 0.952(3) 0.638(3) 0.25(3) Uiso 0.5 1 d PD D 4
H07A H 0.5121 0.9866 0.6121 0.38 Uiso 0.5 1 calc PR D 4
H07B H 0.5513 0.919 0.6315 0.38 Uiso 0.5 1 calc PR D 4
H07C H 0.5514 0.9677 0.6747 0.38 Uiso 0.5 1 calc PR D 4
F1 F -0.0435(5) 0.3892(3) 0.3246(3) 0.115(3) Uani 1 1 d . . .
F2 F -0.1329(6) 0.3930(7) 0.2505(6) 0.233(9) Uani 1 1 d . . .
F3 F -0.0501(9) 0.3408(3) 0.2619(5) 0.186(7) Uani 1 1 d . . .
F4 F 0.0431(3) 0.5026(3) 0.1381(2) 0.0612(16) Uani 1 1 d . . .
F5 F -0.0494(4) 0.5641(3) 0.1167(2) 0.0629(17) Uani 1 1 d . . .
F6 F -0.0678(3) 0.4653(2) 0.10337(18) 0.0472(13) Uani 1 1 d . . .
F7 F 0.5321(4) 0.6822(5) 0.3755(4) 0.130(4) Uani 1 1 d . . .
F8 F 0.5590(4) 0.7403(5) 0.4415(3) 0.109(3) Uani 1 1 d . . .
F9 F 0.5737(4) 0.7729(5) 0.3774(4) 0.133(4) Uani 1 1 d . . .
F10 F 0.2820(7) 0.8436(4) 0.2007(3) 0.141(4) Uani 1 1 d . . .
F11 F 0.3744(5) 0.8986(6) 0.2402(4) 0.174(6) Uani 1 1 d . . .
F12 F 0.2803(5) 0.9143(4) 0.2467(3) 0.115(3) Uani 1 1 d . . .
F13 F 0.0116(3) 0.9024(3) 0.5148(2) 0.0649(17) Uani 1 1 d . . .
F14 F -0.1030(4) 0.8800(3) 0.4821(3) 0.0751(19) Uani 1 1 d . . .
F15 F -0.0721(3) 0.9666(2) 0.4609(2) 0.0646(17) Uani 1 1 d . . .
F16 F -0.2237(6) 0.7939(7) 0.2678(5) 0.207(7) Uani 1 1 d . . .
F17 F -0.1805(5) 0.8498(7) 0.2353(3) 0.173(6) Uani 1 1 d . . .
F18 F -0.2380(6) 0.8876(8) 0.2691(4) 0.228(8) Uani 1 1 d . . .
F19 F 0.2799(4) 0.2679(2) 0.4732(3) 0.0756(19) Uani 1 1 d . . .
F20 F 0.3437(4) 0.3297(3) 0.4528(3) 0.0736(19) Uani 1 1 d . . .
F21 F 0.2261(4) 0.3409(3) 0.4163(3) 0.088(2) Uani 1 1 d . . .
F22A F 0.2989(7) 0.4185(5) 0.6712(4) 0.052(3) Uiso 0.5 1 d PD E 1
F23A F 0.3705(7) 0.3391(7) 0.6766(6) 0.088(4) Uiso 0.5 1 d PD E 1
F24A F 0.2543(8) 0.3385(8) 0.6359(7) 0.099(5) Uiso 0.5 1 d PD E 1
F22B F 0.3126(10) 0.3108(5) 0.6466(7) 0.097(5) Uiso 0.5 1 d PD E 2
F23B F 0.2565(9) 0.3929(10) 0.6493(8) 0.116(6) Uiso 0.5 1 d PD E 2
F24B F 0.3826(6) 0.3809(7) 0.6851(5) 0.075(4) Uiso 0.5 1 d PD E 2
F25 F 0.4677(4) 0.9173(4) 0.4460(4) 0.134(4) Uani 1 1 d . . .
F26 F 0.5714(6) 0.8795(5) 0.4650(5) 0.154(5) Uani 1 1 d . . .
F27 F 0.5663(5) 0.9483(4) 0.5136(4) 0.139(4) Uani 1 1 d . . .
F28 F 0.6542(4) 0.7858(5) 0.6891(3) 0.123(4) Uani 1 1 d . . .
F29 F 0.7073(3) 0.7619(3) 0.6438(3) 0.080(2) Uani 1 1 d . . .
F30 F 0.6397(3) 0.6954(4) 0.6538(3) 0.097(3) Uani 1 1 d . . .
F31 F -0.1310(4) 0.7638(3) 0.5275(4) 0.097(3) Uani 1 1 d . . .
F32 F -0.1092(5) 0.6717(4) 0.5146(8) 0.253(10) Uani 1 1 d . . .
F33 F -0.1219(4) 0.7418(5) 0.4621(5) 0.134(4) Uani 1 1 d . . .
F34 F 0.0912(6) 0.8092(8) 0.6976(4) 0.202(7) Uani 1 1 d . . .
F35 F 0.1431(7) 0.8717(5) 0.6697(4) 0.166(6) Uani 1 1 d . . .
F36 F 0.1972(5) 0.7883(4) 0.7091(3) 0.116(3) Uani 1 1 d . . .
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 P2 2.215(2) . ?
Cu1 P1 2.215(2) . ?
Cu1 Cu4 2.7423(12) . ?
Cu1 Cu7 2.7576(12) . ?
Cu1 Cu9 2.7655(13) . ?
Cu1 Cu2 2.7708(13) . ?
Cu1 Cu8 2.8519(13) . ?
Cu1 Cu3 2.8830(12) . ?
Cu2 N1 1.874(6) . ?
Cu2 C55 1.975(7) . ?
Cu2 Cu3 2.4876(12) . ?
Cu3 C55 1.947(7) . ?
Cu3 N6 1.962(6) . ?
Cu3 Cu4 2.4812(12) . ?
Cu4 N6 1.924(6) . ?
Cu4 N2 1.927(5) . ?
Cu4 Cu5 2.5024(12) . ?
Cu5 N2 1.950(6) . ?
Cu5 C64 1.982(7) . ?
Cu5 Cu6 2.4655(13) . ?
Cu6 N5 1.959(6) . ?
Cu6 C64 1.974(7) . ?
Cu6 Cu7 2.5126(12) . ?
Cu7 N3 1.933(6) . ?
Cu7 N5 1.935(6) . ?
Cu7 Cu8 2.4855(13) . ?
Cu8 N3 1.963(6) . ?
Cu8 C73 1.966(7) . ?
Cu8 Cu9 2.4884(13) . ?
Cu9 N4 1.870(6) . ?
Cu9 C73 1.961(7) . ?
N1 C4 1.372(9) . ?
N1 C1 1.443(9) . ?
N2 C20 1.430(9) . ?
N2 C2 1.474(9) . ?
N3 C12 1.421(9) . ?
N3 C3 1.476(9) . ?
N4 C31 1.385(9) . ?
N4 C28 1.443(9) . ?
N5 C39 1.420(9) . ?
N5 C29 1.468(9) . ?
N6 C47 1.413(9) . ?
N6 C30 1.488(9) . ?
P1 C1 1.818(7) . ?
P1 C3 1.825(7) . ?
P1 C2 1.839(7) . ?
P2 C28 1.827(7) . ?
P2 C29 1.828(7) . ?
P2 C30 1.838(7) . ?
C4 C9 1.400(10) . ?
C4 C5 1.410(11) . ?
C5 C6 1.369(10) . ?
C6 C7 1.405(11) . ?
C6 C10 1.468(13) . ?
C7 C8 1.379(11) . ?
C8 C9 1.395(10) . ?
C8 C11 1.499(11) . ?
C10 F3 1.242(13) . ?
C10 F1 1.263(12) . ?
C10 F2 1.286(15) . ?
C11 F5 1.316(10) . ?
C11 F4 1.331(10) . ?
C11 F6 1.337(9) . ?
C12 C17 1.381(10) . ?
C12 C13 1.400(11) . ?
C13 C14 1.376(12) . ?
C14 C15 1.388(12) . ?
C14 C18 1.503(13) . ?
C15 C16 1.365(12) . ?
C16 C17 1.400(11) . ?
C16 C19 1.499(13) . ?
C18 F9 1.261(12) . ?
C18 F7 1.323(16) . ?
C18 F8 1.329(14) . ?
C19 F11 1.260(11) . ?
C19 F12 1.284(13) . ?
C19 F10 1.307(14) . ?
C20 C21 1.381(10) . ?
C20 C25 1.383(10) . ?
C21 C22 1.380(10) . ?
C22 C23 1.384(12) . ?
C22 C26 1.482(12) . ?
C23 C24 1.378(13) . ?
C24 C25 1.392(11) . ?
C24 C27 1.469(14) . ?
C26 F15 1.321(10) . ?
C26 F13 1.337(11) . ?
C26 F14 1.340(10) . ?
C27 F18 1.221(14) . ?
C27 F17 1.272(17) . ?
C27 F16 1.33(2) . ?
C31 C36 1.405(11) . ?
C31 C32 1.411(11) . ?
C32 C33 1.377(11) . ?
C33 C34 1.367(13) . ?
C33 C37 1.515(14) . ?
C34 C35 1.383(13) . ?
C35 C36 1.399(12) . ?
C35 C38 1.495(14) . ?
C37 F21 1.314(11) . ?
C37 F19 1.321(10) . ?
C37 F20 1.331(11) . ?
C38 F23B 1.307(9) . ?
C38 F23A 1.310(9) . ?
C38 F22B 1.336(9) . ?
C38 F24B 1.336(9) . ?
C38 F22A 1.339(9) . ?
C38 F24A 1.341(9) . ?
C39 C44 1.394(11) . ?
C39 C40 1.400(11) . ?
C40 C41 1.372(12) . ?
C41 C42 1.393(13) . ?
C41 C45 1.484(15) . ?
C42 C43 1.388(13) . ?
C43 C44 1.394(11) . ?
C43 C46 1.494(13) . ?
C45 F25 1.272(13) . ?
C45 F27 1.310(15) . ?
C45 F26 1.321(16) . ?
C46 F28 1.289(13) . ?
C46 F30 1.319(13) . ?
C46 F29 1.334(12) . ?
C47 C52 1.378(11) . ?
C47 C48 1.400(11) . ?
C48 C49 1.379(11) . ?
C49 C50 1.377(14) . ?
C49 C53 1.471(15) . ?
C50 C51 1.383(14) . ?
C51 C52 1.374(11) . ?
C51 C54 1.490(16) . ?
C53 F32 1.199(14) . ?
C53 F31 1.303(13) . ?
C53 F33 1.368(15) . ?
C54 F35 1.290(19) . ?
C54 F36 1.310(14) . ?
C54 F34 1.325(18) . ?
C55 C56 1.421(10) . ?
C55 C60 1.435(10) . ?
C56 C57 1.368(10) . ?
C56 C61 1.534(10) . ?
C57 C58 1.385(11) . ?
C58 C59 1.395(11) . ?
C58 C62 1.497(10) . ?
C59 C60 1.372(10) . ?
C60 C63 1.489(10) . ?
C64 C69 1.401(11) . ?
C64 C65 1.433(11) . ?
C65 C66 1.394(11) . ?
C65 C70 1.506(11) . ?
C66 C67 1.365(12) . ?
C67 C68 1.398(13) . ?
C67 C71 1.520(12) . ?
C68 C69 1.387(11) . ?
C69 C72 1.506(12) . ?
C73 C74 1.416(11) . ?
C73 C78 1.419(11) . ?
C74 C75 1.377(11) . ?
C74 C79 1.515(11) . ?
C75 C76 1.364(12) . ?
C76 C77 1.382(12) . ?
C76 C80 1.526(11) . ?
C77 C78 1.379(11) . ?
C78 C81 1.499(11) . ?
C82 C83 1.385(15) . ?
C83 C84 1.466(13) . ?
C84 C85 1.445(13) . ?
C85 C86 1.458(14) . ?
C86 C87 1.416(17) . ?
C88 C89 1.40(3) . ?
C89 C90 1.40(3) . ?
C90 C91 1.41(3) . ?
C91 C92 1.40(3) . ?
C93 C94 1.42(3) . ?
C94 C95 1.43(3) . ?
C95 C96 1.43(3) . ?
C96 C97 1.43(3) . ?
C98 C99 1.46(3) . ?
C99 C100 1.44(3) . ?
C100 C101 1.45(3) . ?
C101 C102 1.46(3) . ?
C103 C104 1.42(3) . ?
C104 C105 1.44(3) . ?
C105 C106 1.43(3) . ?
C106 C107 1.43(3) . ?
