#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:11:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179618 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/82/4508243.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_4508243
loop_
_publ_author_name
'Mukherjee, Gargi'
'Biradha, Kumar'
_publ_section_title
;
 Coordination Polymers Containing M2L2and M4L4Metallacylces of
 Bis(pyridylcarboxamido)alkanes with an Odd Number of −(CH2)--
 Groups as Spacers: Guest Inclusion and Networks Recognition via α Sheet
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4100
_journal_paper_doi               10.1021/cg400918d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C60 H82 Cu2 F24 N16 O17 P4'
_chemical_formula_weight         2006.38
_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                 118.061(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.520(3)
_cell_length_b                   10.9641(9)
_cell_length_c                   29.373(3)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      0.78
_cell_volume                     8389.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64018
_diffrn_reflns_theta_full        22.74
_diffrn_reflns_theta_max         22.74
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.858
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         9981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.980
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.160
_refine_ls_shift/su_mean         0.022
_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          0.2897
_refine_ls_wR_factor_ref         0.3030
_reflns_number_gt                7073
_reflns_number_total             9981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400918d_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508243
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
Cu1 Cu -0.43946(4) 0.47033(12) -0.31155(4) 0.0371(4) Uani 1 1 d .
Cu2 Cu -0.93891(5) 0.52805(12) -0.81535(4) 0.0398(4) Uani 1 1 d .
O11A O -0.6647(3) 0.1274(8) -0.4157(3) 0.068(2) Uani 1 1 d .
O11D O -0.0402(3) 0.7443(8) -0.0651(3) 0.074(3) Uani 1 1 d .
O16B O -0.5347(3) 0.7375(8) -0.5544(3) 0.060(2) Uani 1 1 d .
O16C O -0.3214(3) 0.0646(7) -0.1118(3) 0.066(2) Uani 1 1 d .
O21A O -0.8340(3) 0.1589(8) -0.5946(3) 0.063(2) Uani 1 1 d .
O21C O -0.1308(3) 0.0918(8) 0.0806(3) 0.064(2) Uani 1 1 d .
O21D O -0.1923(3) 0.6992(7) -0.2079(3) 0.058(2) Uani 1 1 d .
O26B O -0.6951(3) 0.7893(7) -0.7256(3) 0.051(2) Uani 1 1 d .
N11A N -0.5084(3) 0.3822(7) -0.3372(3) 0.033(2) Uani 1 1 d .
N11B N -0.4710(3) 0.5676(7) -0.3775(3) 0.033(2) Uani 1 1 d .
N11C N -0.4118(3) 0.3841(7) -0.2430(3) 0.031(2) Uani 1 1 d .
N11D N 0.0310(3) 0.6245(8) 0.1184(3) 0.040(2) Uani 1 1 d .
N21A N -0.9105(3) 0.4378(7) -0.7464(3) 0.033(2) Uani 1 1 d .
N21B N -0.8738(3) 0.6290(7) -0.7852(3) 0.037(2) Uani 1 1 d .
N21C N -0.0056(3) 0.4293(8) 0.1577(3) 0.037(2) Uani 1 1 d .
N21D N -0.3739(3) 0.5650(7) -0.2846(3) 0.035(2) Uani 1 1 d .
N31A N -0.6944(3) 0.3027(8) -0.4004(3) 0.045(2) Uani 1 1 d .
H31A H -0.6861 0.3723 -0.3851 0.054 Uiso 1 1 calc R
N31B N -0.5657(4) 0.8729(9) -0.5182(3) 0.054(3) Uani 1 1 d .
H31B H -0.5661 0.8949 -0.4903 0.065 Uiso 1 1 calc R
N31C N -0.3371(4) 0.2041(9) -0.0635(3) 0.057(3) Uani 1 1 d .
H31C H -0.3535 0.2695 -0.0642 0.068 Uiso 1 1 calc R
N31D N -0.0640(3) 0.9075(8) -0.0364(3) 0.041(2) Uani 1 1 d .
H31D H -0.0612 0.9473 -0.0100 0.050 Uiso 1 1 calc R
N32A N -0.8531(3) 0.3237(9) -0.5624(3) 0.052(3) Uani 1 1 d .
H32A H -0.8683 0.3934 -0.5694 0.062 Uiso 1 1 calc R
N32B N -0.7232(3) 0.9088(8) -0.6816(3) 0.046(2) Uani 1 1 d .
H32B H -0.7495 0.9339 -0.6791 0.055 Uiso 1 1 calc R
N32C N -0.1802(4) 0.2289(8) 0.0951(3) 0.050(2) Uani 1 1 d .
H32C H -0.1800 0.2958 0.1105 0.061 Uiso 1 1 calc R
N32D N -0.2274(3) 0.8693(8) -0.1952(3) 0.047(2) Uani 1 1 d .
H32D H -0.2550 0.9037 -0.1986 0.056 Uiso 1 1 calc R
C11A C -0.5335(4) 0.3868(9) -0.3112(4) 0.042(3) Uani 1 1 d .
H11A H -0.5175 0.4201 -0.2782 0.051 Uiso 1 1 calc R
C11B C -0.4495(4) 0.5779(11) -0.4071(4) 0.050(3) Uani 1 1 d .
H11B H -0.4183 0.5389 -0.3970 0.060 Uiso 1 1 calc R
C11C C -0.3845(4) 0.4356(10) -0.1970(4) 0.047(3) Uani 1 1 d .
H11C H -0.3807 0.5199 -0.1954 0.056 Uiso 1 1 calc R
C11D C 0.0110(8) 0.5679(13) 0.0728(6) 0.120(7) Uani 1 1 d .
H11D H 0.0163 0.4841 0.0735 0.144 Uiso 1 1 calc R
C12A C -0.5837(4) 0.3434(10) -0.3308(4) 0.045(3) Uani 1 1 d .
H12A H -0.6016 0.3537 -0.3122 0.055 Uiso 1 1 calc R
C12B C -0.4702(4) 0.6432(11) -0.4527(4) 0.052(3) Uani 1 1 d .
H12B H -0.4533 0.6471 -0.4725 0.063 Uiso 1 1 calc R
C12C C -0.3615(4) 0.3704(10) -0.1513(4) 0.045(3) Uani 1 1 d .
H12C H -0.3436 0.4105 -0.1199 0.054 Uiso 1 1 calc R
C12D C -0.0160(7) 0.6191(15) 0.0260(5) 0.114(7) Uani 1 1 d .
H12D H -0.0341 0.5716 -0.0033 0.137 Uiso 1 1 calc R
C13A C -0.6068(4) 0.2844(9) -0.3787(4) 0.031(2) Uani 1 1 d .
C13B C -0.5165(4) 0.7024(10) -0.4685(4) 0.044(3) Uani 1 1 d .
C13C C -0.3657(4) 0.2460(9) -0.1530(4) 0.032(3) Uani 1 1 d .
C13D C -0.0159(4) 0.7451(11) 0.0230(4) 0.045(3) Uani 1 1 d .
C14A C -0.5787(4) 0.2773(10) -0.4045(4) 0.046(3) Uani 1 1 d .
H14A H -0.5922 0.2374 -0.4361 0.056 Uiso 1 1 calc R
C14B C -0.5413(4) 0.6891(9) -0.4388(4) 0.041(3) Uani 1 1 d .
H14B H -0.5734 0.7237 -0.4490 0.049 Uiso 1 1 calc R
C14C C -0.3946(4) 0.1911(10) -0.2016(4) 0.040(3) Uani 1 1 d .
H14C H -0.3983 0.1068 -0.2040 0.048 Uiso 1 1 calc R
C14D C 0.0000(5) 0.8040(11) 0.0683(5) 0.061(4) Uani 1 1 d .
H14D H -0.0047 0.8876 0.0691 0.073 Uiso 1 1 calc R
C15A C -0.5299(4) 0.3292(9) -0.3839(4) 0.041(3) Uani 1 1 d .
H15A H -0.5120 0.3271 -0.4028 0.049 Uiso 1 1 calc R
C15B C -0.5170(4) 0.6234(10) -0.3938(4) 0.044(3) Uani 1 1 d .
H15B H -0.5332 0.6167 -0.3733 0.053 Uiso 1 1 calc R
C15C C -0.4164(4) 0.2579(9) -0.2437(4) 0.036(3) Uani 1 1 d .
H15C H -0.4357 0.2191 -0.2751 0.043 Uiso 1 1 calc R
C15D C 0.0236(5) 0.7375(13) 0.1135(5) 0.071(4) Uani 1 1 d .
H15D H 0.0355 0.7819 0.1439 0.085 Uiso 1 1 calc R
C16A C -0.6570(4) 0.2295(11) -0.3999(4) 0.044(3) Uani 1 1 d .
C16B C -0.5405(4) 0.7713(12) -0.5185(4) 0.049(3) Uani 1 1 d .
C16C C -0.3390(4) 0.1645(10) -0.1070(5) 0.047(3) Uani 1 1 d .
C16D C -0.0402(5) 0.8019(11) -0.0298(4) 0.052(3) Uani 1 1 d .
C21A C -0.8659(4) 0.3809(10) -0.7264(4) 0.049(3) Uani 1 1 d .
H21A H -0.8471 0.3789 -0.7444 0.058 Uiso 1 1 calc R
C21B C -0.8458(4) 0.6473(10) -0.8094(4) 0.048(3) Uani 1 1 d .
H21B H -0.8581 0.6151 -0.8424 0.057 Uiso 1 1 calc R
C21C C -0.0012(4) 0.3094(11) 0.1615(4) 0.050(3) Uani 1 1 d .
H21C H 0.0316 0.2762 0.1785 0.060 Uiso 1 1 calc R
C21D C -0.3294(5) 0.5078(11) -0.2652(5) 0.061(4) Uani 1 1 d .
H21D H -0.3291 0.4231 -0.2671 0.073 Uiso 1 1 calc R
C22A C -0.8466(4) 0.3237(9) -0.6784(4) 0.045(3) Uani 1 1 d .
H22A H -0.8152 0.2833 -0.6653 0.054 Uiso 1 1 calc R
C22B C -0.8008(4) 0.7094(9) -0.7894(4) 0.043(3) Uani 1 1 d .
H22B H -0.7836 0.7198 -0.8088 0.051 Uiso 1 1 calc R
C22C C -0.0419(4) 0.2316(11) 0.1420(4) 0.048(3) Uani 1 1 d .
H22C H -0.0370 0.1475 0.1441 0.057 Uiso 1 1 calc R
C22D C -0.2818(4) 0.5716(12) -0.2415(5) 0.062(4) Uani 1 1 d .
H22D H -0.2512 0.5285 -0.2289 0.074 Uiso 1 1 calc R
C23A C -0.8721(4) 0.3255(9) -0.6501(4) 0.036(3) Uani 1 1 d .
C23B C -0.7804(4) 0.7575(9) -0.7398(4) 0.042(3) Uani 1 1 d .
C23C C -0.0907(4) 0.2816(10) 0.1188(4) 0.042(3) Uani 1 1 d .
C23D C -0.2809(4) 0.6941(10) -0.2373(4) 0.039(3) Uani 1 1 d .
C24A C -0.9185(4) 0.3878(9) -0.6707(4) 0.040(3) Uani 1 1 d .
H24A H -0.9369 0.3952 -0.6524 0.049 Uiso 1 1 calc R
C24B C -0.8086(4) 0.7394(10) -0.7140(4) 0.046(3) Uani 1 1 d .
H24B H -0.7969 0.7695 -0.6807 0.055 Uiso 1 1 calc R
C24C C -0.0966(4) 0.4063(10) 0.1150(4) 0.043(3) Uani 1 1 d .
H24C H -0.1291 0.4415 0.0993 0.051 Uiso 1 1 calc R
C24D C -0.3280(4) 0.7522(10) -0.2598(4) 0.050(3) Uani 1 1 d .
H24D H -0.3295 0.8369 -0.2596 0.060 Uiso 1 1 calc R
C25A C -0.9366(4) 0.4385(10) -0.7194(5) 0.051(3) Uani 1 1 d .
H25A H -0.9688 0.4752 -0.7342 0.061 Uiso 1 1 calc R
C25B C -0.8553(4) 0.6748(11) -0.7385(4) 0.053(3) Uani 1 1 d .
H25B H -0.8740 0.6642 -0.7207 0.064 Uiso 1 1 calc R
C25C C -0.0536(4) 0.4769(10) 0.1350(4) 0.043(3) Uani 1 1 d .
H25C H -0.0573 0.5613 0.1329 0.052 Uiso 1 1 calc R
C25D C -0.3722(4) 0.6864(11) -0.2823(4) 0.046(3) Uani 1 1 d .
H25D H -0.4031 0.7287 -0.2970 0.055 Uiso 1 1 calc R
C26A C -0.8513(4) 0.2640(12) -0.5998(4) 0.046(3) Uani 1 1 d .
C26B C -0.7291(4) 0.8199(9) -0.7143(4) 0.039(3) Uani 1 1 d .
C26C C -0.1369(4) 0.1902(11) 0.0947(4) 0.042(3) Uani 1 1 d .
C26D C -0.2301(4) 0.7564(11) -0.2130(4) 0.046(3) Uani 1 1 d .
C31A C -0.7483(4) 0.2663(11) -0.4261(4) 0.051(3) Uani 1 1 d .
H31I H -0.7649 0.2955 -0.4064 0.061 Uiso 1 1 calc .
H31J H -0.7507 0.1780 -0.4276 0.061 Uiso 1 1 calc .
C31B C -0.5926(4) 0.9472(11) -0.5653(4) 0.050(3) Uani 1 1 d .
H31K H -0.5737 0.9454 -0.5847 0.059 Uiso 1 1 calc .
H31L H -0.5945 1.0312 -0.5559 0.059 Uiso 1 1 calc .
C31C C -0.3083(5) 0.1407(13) -0.0142(4) 0.073(4) Uani 1 1 d .
H31M H -0.3034 0.0559 -0.0202 0.087 Uiso 1 1 calc .
H31N H -0.3272 0.1434 0.0053 0.087 Uiso 1 1 calc .
C31D C -0.0954(4) 0.9581(10) -0.0887(4) 0.048(3) Uani 1 1 d .
H31O H -0.0789 0.9417 -0.1098 0.058 Uiso 1 1 calc .
H31P H -0.0982 1.0458 -0.0865 0.058 Uiso 1 1 calc .
C32A C -0.7752(4) 0.3170(10) -0.4794(4) 0.050(3) Uani 1 1 d .
H32I H -0.7574 0.2903 -0.4982 0.060 Uiso 1 1 calc .
H32J H -0.7733 0.4053 -0.4774 0.060 Uiso 1 1 calc .
C32B C -0.6468(4) 0.8981(10) -0.5986(4) 0.043(3) Uani 1 1 d .
H32K H -0.6449 0.8118 -0.6048 0.052 Uiso 1 1 calc .
H32L H -0.6665 0.9070 -0.5800 0.052 Uiso 1 1 calc .
C32C C -0.2565(5) 0.2028(13) 0.0160(5) 0.079(4) Uani 1 1 d .
H32M H -0.2365 0.1900 -0.0019 0.095 Uiso 1 1 calc .
H32N H -0.2620 0.2899 0.0166 0.095 Uiso 1 1 calc .
C32D C -0.1496(4) 0.9005(11) -0.1140(4) 0.054(3) Uani 1 1 d .
H32O H -0.1465 0.8124 -0.1113 0.064 Uiso 1 1 calc .
H32P H -0.1680 0.9271 -0.0958 0.064 Uiso 1 1 calc .
C33A C -0.8308(4) 0.2795(10) -0.5091(4) 0.047(3) Uani 1 1 d .
H33A H -0.8334 0.1914 -0.5091 0.056 Uiso 1 1 calc .
H33B H -0.8498 0.3130 -0.4926 0.056 Uiso 1 1 calc .
C33B C -0.6748(4) 0.9643(10) -0.6505(4) 0.048(3) Uani 1 1 d .
H33C H -0.6797 1.0493 -0.6447 0.057 Uiso 1 1 calc .
H33D H -0.6541 0.9612 -0.6681 0.057 Uiso 1 1 calc .
C33C C -0.2265(4) 0.1589(11) 0.0699(4) 0.059(3) Uani 1 1 d .
H33E H -0.2465 0.1681 0.0881 0.070 Uiso 1 1 calc .
H33F H -0.2183 0.0732 0.0701 0.070 Uiso 1 1 calc .
C33D C -0.1795(4) 0.9363(10) -0.1702(4) 0.046(3) Uani 1 1 d .
H33G H -0.1866 1.0232 -0.1728 0.055 Uiso 1 1 calc .
H33H H -0.1592 0.9195 -0.1875 0.055 Uiso 1 1 calc .
P100 P -0.51688(13) 0.4690(3) -0.16327(12) 0.0502(9) Uani 1 1 d .
F101 F -0.5610(4) 0.4417(9) -0.2180(3) 0.112(3) Uani 1 1 d .
F102 F -0.5467(4) 0.5792(7) -0.1563(4) 0.112(3) Uani 1 1 d .
F103 F -0.4871(4) 0.3604(7) -0.1724(4) 0.129(4) Uani 1 1 d .
F104 F -0.5415(3) 0.3793(6) -0.1385(3) 0.076(2) Uani 1 1 d .
F105 F -0.4937(3) 0.5576(6) -0.1888(3) 0.087(2) Uani 1 1 d .
F106 F -0.4706(4) 0.4913(9) -0.1089(3) 0.125(4) Uani 1 1 d .
P200 P -0.1726(5) 0.3802(7) -0.0565(3) 0.163(3) Uani 1 1 d .
F201 F -0.1269(12) 0.443(4) -0.0227(14) 0.49(3) Uani 1 1 d .
F202 F -0.2128(13) 0.301(2) -0.0865(9) 0.37(2) Uani 1 1 d .
F203 F -0.2023(12) 0.455(2) -0.0360(8) 0.339(16) Uani 1 1 d .
F204 F -0.1393(10) 0.319(3) -0.0751(8) 0.340(17) Uani 1 1 d .
F205 F -0.1600(5) 0.2918(14) -0.0119(4) 0.176(5) Uani 1 1 d .
F206 F -0.1984(9) 0.443(2) -0.1077(8) 0.292(11) Uani 1 1 d .
P300 P -0.08320(12) 0.9902(3) -0.23543(13) 0.0501(9) Uani 1 1 d .
F301 F -0.0766(4) 1.0982(7) -0.2662(4) 0.120(3) Uani 1 1 d .
F302 F -0.1386(3) 0.9677(9) -0.2790(3) 0.124(4) Uani 1 1 d .
F303 F -0.0890(3) 0.8808(6) -0.2047(3) 0.095(3) Uani 1 1 d .
F304 F -0.0272(3) 1.0148(8) -0.1890(3) 0.104(3) Uani 1 1 d .
F305 F -0.0594(3) 0.9032(7) -0.2607(3) 0.094(3) Uani 1 1 d .
F306 F -0.1064(3) 1.0818(6) -0.2094(3) 0.076(2) Uani 1 1 d .
P400 P -0.31842(17) 0.6671(5) -0.4226(2) 0.1012(16) Uani 1 1 d .
F401 F -0.3582(5) 0.5602(12) -0.4509(6) 0.208(7) Uani 1 1 d .
F402 F -0.3585(5) 0.7614(13) -0.4561(6) 0.213(7) Uani 1 1 d .
F403 F -0.3023(9) 0.659(2) -0.4634(9) 0.324(14) Uani 1 1 d .
F404 F -0.3392(6) 0.6738(17) -0.3857(5) 0.220(7) Uani 1 1 d .
F405 F -0.2774(6) 0.5779(15) -0.3939(10) 0.289(12) Uani 1 1 d .
F406 F -0.2805(4) 0.7700(10) -0.3951(5) 0.174(5) Uani 1 1 d .
O1W O -0.4053(3) 0.3229(6) -0.3437(3) 0.0474(19) Uani 1 1 d .
O2W O -0.2767(6) 0.9609(12) -0.4750(4) 0.170(7) Uani 1 1 d .
O3W O -0.4720(3) 0.6370(8) -0.2688(3) 0.070(2) Uani 1 1 d .
O4W O -0.9029(3) 0.3903(7) -0.8479(3) 0.051(2) Uani 1 1 d .
O5W O -0.2136(3) 0.0474(8) -0.3770(3) 0.078(3) Uani 1 1 d .
O6W O -0.9804(3) 0.6860(7) -0.7797(3) 0.068(2) Uani 1 1 d .
O7W O -0.3007(4) 0.0359(9) -0.1985(4) 0.094(3) Uani 1 1 d .
O8W O -0.3713(4) 0.4299(8) -0.0378(3) 0.082(3) Uani 1 1 d .
O9W O -0.0714(6) 0.4144(10) -0.4720(6) 0.167(6) 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'
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
N21D Cu1 N11B 91.7(3) . .
N21D Cu1 N11C 89.2(3) . .
N11B Cu1 N11C 174.2(3) . .
N21D Cu1 N11A 176.2(3) . .
N11B Cu1 N11A 88.1(3) . .
N11C Cu1 N11A 90.7(3) . .
N21D Cu1 O1W 89.9(3) . .
N11B Cu1 O1W 94.0(3) . .
N11C Cu1 O1W 91.7(3) . .
N11A Cu1 O1W 93.9(3) . .
N11D Cu2 N21B 91.8(3) 1_454 .
N11D Cu2 N21A 176.4(3) 1_454 .
N21B Cu2 N21A 88.2(3) . .
N11D Cu2 N21C 89.8(3) 1_454 1_454
N21B Cu2 N21C 176.5(3) . 1_454
N21A Cu2 N21C 89.9(3) . 1_454
N11D Cu2 O4W 91.3(3) 1_454 .
N21B Cu2 O4W 90.7(3) . .
N21A Cu2 O4W 92.3(3) . .
N21C Cu2 O4W 92.3(3) 1_454 .
C11A N11A C15A 119.6(9) . .
C11A N11A Cu1 120.7(7) . .
C15A N11A Cu1 119.4(7) . .
C11B N11B C15B 116.6(9) . .
C11B N11B Cu1 122.7(7) . .
C15B N11B Cu1 120.7(7) . .
C11C N11C C15C 116.4(8) . .
C11C N11C Cu1 125.6(7) . .
C15C N11C Cu1 117.5(6) . .
C15D N11D C11D 112.0(10) . .
C15D N11D Cu2 127.0(8) . 1_656
C11D N11D Cu2 120.6(8) . 1_656
C25A N21A C21A 118.0(9) . .
C25A N21A Cu2 120.1(7) . .
C21A N21A Cu2 121.9(8) . .
C25B N21B C21B 116.2(10) . .
C25B N21B Cu2 120.5(8) . .
C21B N21B Cu2 123.2(7) . .
C21C N21C C25C 117.7(9) . .
C21C N21C Cu2 117.0(7) . 1_656
C25C N21C Cu2 125.3(7) . 1_656
C21D N21D C25D 116.6(9) . .
C21D N21D Cu1 120.3(7) . .
C25D N21D Cu1 123.0(7) . .
C16A N31A C31A 121.7(9) . .
C16A N31A H31A 119.1 . .
C31A N31A H31A 119.1 . .
C16B N31B C31B 120.7(9) . .
C16B N31B H31B 119.7 . .
C31B N31B H31B 119.7 . .
C16C N31C C31C 122.6(10) . .
C16C N31C H31C 118.7 . .
C31C N31C H31C 118.7 . .
C16D N31D C31D 120.8(9) . .
C16D N31D H31D 119.6 . .
C31D N31D H31D 119.6 . .
C26A N32A C33A 124.0(10) . .
C26A N32A H32A 118.0 . .
C33A N32A H32A 118.0 . .
C26B N32B C33B 122.2(9) . .
C26B N32B H32B 118.9 . .
C33B N32B H32B 118.9 . .
C26C N32C C33C 120.2(9) . .
C26C N32C H32C 119.9 . .
C33C N32C H32C 119.9 . .
C26D N32D C33D 122.3(9) . .
C26D N32D H32D 118.8 . .
C33D N32D H32D 118.8 . .
N11A C11A C12A 122.4(10) . .
N11A C11A H11A 118.8 . .
C12A C11A H11A 118.8 . .
N11B C11B C12B 124.2(11) . .
N11B C11B H11B 117.9 . .
C12B C11B H11B 117.9 . .
N11C C11C C12C 123.5(10) . .
N11C C11C H11C 118.2 . .
C12C C11C H11C 118.2 . .
N11D C11D C12D 126.9(13) . .
N11D C11D H11D 116.6 . .
C12D C11D H11D 116.5 . .
C11A C12A C13A 119.5(10) . .
C11A C12A H12A 120.2 . .
C13A C12A H12A 120.2 . .
C11B C12B C13B 119.1(11) . .
C11B C12B H12B 120.5 . .
C13B C12B H12B 120.4 . .
C13C C12C C11C 119.0(10) . .
C13C C12C H12C 120.5 . .
C11C C12C H12C 120.5 . .
C13D C12D C11D 117.6(13) . .
C13D C12D H12D 121.2 . .
C11D C12D H12D 121.2 . .
C14A C13A C12A 116.6(9) . .
C14A C13A C16A 120.5(10) . .
C12A C13A C16A 122.9(10) . .
C14B C13B C12B 118.1(10) . .
C14B C13B C16B 121.5(10) . .
C12B C13B C16B 120.3(10) . .
C12C C13C C14C 117.7(9) . .
C12C C13C C16C 124.2(9) . .
C14C C13C C16C 118.1(9) . .
C14D C13D C12D 115.1(11) . .
C14D C13D C16D 126.5(11) . .
C12D C13D C16D 117.7(11) . .
C13A C14A C15A 120.7(10) . .
C13A C14A H14A 119.7 . .
C15A C14A H14A 119.6 . .
C13B C14B C15B 118.1(10) . .
C13B C14B H14B 121.0 . .
C15B C14B H14B 121.0 . .
C15C C14C C13C 120.7(10) . .
C15C C14C H14C 119.7 . .
C13C C14C H14C 119.7 . .
C13D C14D C15D 118.7(11) . .
C13D C14D H14D 120.6 . .
C15D C14D H14D 120.7 . .
N11A C15A C14A 121.0(10) . .
N11A C15A H15A 119.5 . .
C14A C15A H15A 119.5 . .
N11B C15B C14B 124.0(10) . .
N11B C15B H15B 118.0 . .
C14B C15B H15B 118.0 . .
C14C C15C N11C 122.7(9) . .
C14C C15C H15C 118.7 . .
N11C C15C H15C 118.6 . .
N11D C15D C14D 127.8(11) . .
N11D C15D H15D 116.1 . .
C14D C15D H15D 116.1 . .
O11A C16A N31A 123.0(10) . .
O11A C16A C13A 122.0(11) . .
N31A C16A C13A 115.0(10) . .
O16B C16B N31B 124.6(10) . .
O16B C16B C13B 120.4(11) . .
N31B C16B C13B 114.9(11) . .
O16C C16C N31C 124.3(10) . .
O16C C16C C13C 119.6(11) . .
N31C C16C C13C 116.1(10) . .
O11D C16D N31D 123.0(10) . .
O11D C16D C13D 118.3(11) . .
N31D C16D C13D 118.5(10) . .
N21A C21A C22A 120.6(11) . .
N21A C21A H21A 119.7 . .
C22A C21A H21A 119.7 . .
N21B C21B C22B 124.8(10) . .
N21B C21B H21B 117.6 . .
C22B C21B H21B 117.6 . .
N21C C21C C22C 123.8(10) . .
N21C C21C H21C 118.1 . .
C22C C21C H21C 118.1 . .
N21D C21D C22D 122.0(11) . .
N21D C21D H21D 119.0 . .
C22D C21D H21D 119.0 . .
C23A C22A C21A 122.0(10) . .
C23A C22A H22A 119.0 . .
C21A C22A H22A 119.0 . .
C21B C22B C23B 119.7(11) . .
C21B C22B H22B 120.2 . .
C23B C22B H22B 120.2 . .
C21C C22C C23C 117.8(11) . .
C21C C22C H22C 121.1 . .
C23C C22C H22C 121.1 . .
C23D C22D C21D 120.5(11) . .
C23D C22D H22D 119.7 . .
C21D C22D H22D 119.8 . .
C22A C23A C24A 117.2(9) . .
C22A C23A C26A 121.2(10) . .
C24A C23A C26A 121.6(10) . .
C24B C23B C22B 116.5(10) . .
C24B C23B C26B 121.3(10) . .
C22B C23B C26B 122.1(11) . .
C24C C23C C22C 119.8(10) . .
C24C C23C C26C 123.2(10) . .
C22C C23C C26C 116.9(10) . .
C22D C23D C24D 116.3(10) . .
C22D C23D C26D 118.2(10) . .
C24D C23D C26D 125.3(10) . .
C25A C24A C23A 118.1(10) . .
C25A C24A H24A 121.0 . .
C23A C24A H24A 121.0 . .
C23B C24B C25B 119.4(10) . .
C23B C24B H24B 120.3 . .
C25B C24B H24B 120.3 . .
C25C C24C C23C 118.2(10) . .
C25C C24C H24C 120.9 . .
C23C C24C H24C 120.9 . .
C25D C24D C23D 120.5(10) . .
C25D C24D H24D 119.8 . .
C23D C24D H24D 119.7 . .
N21A C25A C24A 123.9(10) . .
N21A C25A H25A 118.0 . .
C24A C25A H25A 118.1 . .
N21B C25B C24B 123.4(11) . .
N21B C25B H25B 118.3 . .
C24B C25B H25B 118.3 . .
C24C C25C N21C 122.7(10) . .
C24C C25C H25C 118.7 . .
N21C C25C H25C 118.7 . .
N21D C25D C24D 124.0(10) . .
N21D C25D H25D 118.0 . .
C24D C25D H25D 118.0 . .
O21A C26A N32A 122.7(10) . .
O21A C26A C23A 120.3(11) . .
N32A C26A C23A 117.0(11) . .
O26B C26B N32B 123.1(10) . .
O26B C26B C23B 119.8(10) . .
N32B C26B C23B 117.1(10) . .
O21C C26C N32C 125.6(10) . .
O21C C26C C23C 119.4(11) . .
N32C C26C C23C 114.9(10) . .
O21D C26D N32D 123.0(10) . .
O21D C26D C23D 118.5(11) . .
N32D C26D C23D 118.4(10) . .
N31A C31A C32A 110.7(9) . .
N31A C31A H31I 109.5 . .
C32A C31A H31I 109.5 . .
N31A C31A H31J 109.5 . .
C32A C31A H31J 109.5 . .
H31I C31A H31J 108.0 . .
N31B C31B C32B 110.3(9) . .
N31B C31B H31K 109.6 . .
C32B C31B H31K 109.6 . .
N31B C31B H31L 109.6 . .
C32B C31B H31L 109.6 . .
H31K C31B H31L 108.1 . .
N31C C31C C32C 108.8(11) . .
N31C C31C H31M 109.9 . .
C32C C31C H31M 110.0 . .
N31C C31C H31N 109.9 . .
C32C C31C H31N 109.9 . .
H31M C31C H31N 108.3 . .
N31D C31D C32D 110.3(9) . .
N31D C31D H31O 109.6 . .
C32D C31D H31O 109.6 . .
N31D C31D H31P 109.6 . .
C32D C31D H31P 109.6 . .
H31O C31D H31P 108.1 . .
C31A C32A C33A 113.8(10) . .
C31A C32A H32I 108.8 . .
C33A C32A H32I 108.8 . .
C31A C32A H32J 108.8 . .
C33A C32A H32J 108.8 . .
H32I C32A H32J 107.7 . .
C33B C32B C31B 112.4(9) . .
C33B C32B H32K 109.1 . .
C31B C32B H32K 109.1 . .
C33B C32B H32L 109.1 . .
C31B C32B H32L 109.1 . .
H32K C32B H32L 107.8 . .
C33C C32C C31C 114.2(11) . .
C33C C32C H32M 108.7 . .
C31C C32C H32M 108.7 . .
C33C C32C H32N 108.7 . .
C31C C32C H32N 108.7 . .
H32M C32C H32N 107.6 . .
C33D C32D C31D 111.1(9) . .
C33D C32D H32O 109.4 . .
C31D C32D H32O 109.4 . .
C33D C32D H32P 109.4 . .
C31D C32D H32P 109.4 . .
H32O C32D H32P 108.1 . .
N32A C33A C32A 110.3(9) . .
N32A C33A H33A 109.6 . .
C32A C33A H33A 109.6 . .
N32A C33A H33B 109.6 . .
C32A C33A H33B 109.6 . .
H33A C33A H33B 108.2 . .
N32B C33B C32B 110.2(9) . .
N32B C33B H33C 109.6 . .
C32B C33B H33C 109.6 . .
N32B C33B H33D 109.6 . .
C32B C33B H33D 109.6 . .
H33C C33B H33D 108.2 . .
N32C C33C C32C 108.8(10) . .
N32C C33C H33E 109.9 . .
C32C C33C H33E 109.9 . .
N32C C33C H33F 110.0 . .
C32C C33C H33F 109.9 . .
H33E C33C H33F 108.3 . .
N32D C33D C32D 110.5(9) . .
N32D C33D H33G 109.5 . .
C32D C33D H33G 109.5 . .
N32D C33D H33H 109.6 . .
C32D C33D H33H 109.6 . .
H33G C33D H33H 108.1 . .
F101 P100 F102 92.0(6) . .
F101 P100 F106 176.8(6) . .
F102 P100 F106 91.1(6) . .
F101 P100 F103 86.7(6) . .
F102 P100 F103 177.7(5) . .
F106 P100 F103 90.1(6) . .
F101 P100 F105 88.1(5) . .
F102 P100 F105 89.1(4) . .
F106 P100 F105 91.4(5) . .
F103 P100 F105 89.0(4) . .
F101 P100 F104 90.7(5) . .
F102 P100 F104 90.6(4) . .
F106 P100 F104 89.8(5) . .
F103 P100 F104 91.3(4) . .
F105 P100 F104 178.8(5) . .
F202 P200 F201 171(2) . .
F202 P200 F204 90.0(17) . .
F201 P200 F204 84(2) . .
F202 P200 F206 76.7(14) . .
F201 P200 F206 111(2) . .
F204 P200 F206 87.1(10) . .
F202 P200 F203 96(2) . .
F201 P200 F203 90.0(17) . .
F204 P200 F203 174(2) . .
F206 P200 F203 92.1(13) . .
F202 P200 F205 86.5(13) . .
F201 P200 F205 86.4(18) . .
F204 P200 F205 95.3(11) . .
F206 P200 F205 163.0(15) . .
F203 P200 F205 87.3(9) . .
F302 P300 F301 90.8(6) . .
F302 P300 F303 89.7(6) . .
F301 P300 F303 179.0(5) . .
F302 P300 F305 92.7(5) . .
F301 P300 F305 88.9(5) . .
F303 P300 F305 90.2(4) . .
F302 P300 F304 177.5(5) . .
F301 P300 F304 90.3(6) . .
F303 P300 F304 89.3(5) . .
F305 P300 F304 89.6(5) . .
F302 P300 F306 88.4(5) . .
F301 P300 F306 89.9(4) . .
F303 P300 F306 91.0(4) . .
F305 P300 F306 178.4(5) . .
F304 P300 F306 89.4(4) . .
F405 P400 F404 97.3(14) . .
F405 P400 F403 86.2(13) . .
F404 P400 F403 174.9(12) . .
F405 P400 F402 174.0(14) . .
F404 P400 F402 88.6(10) . .
F403 P400 F402 87.9(13) . .
F405 P400 F406 89.2(8) . .
F404 P400 F406 91.8(8) . .
F403 P400 F406 92.0(10) . .
F402 P400 F406 89.6(8) . .
F405 P400 F401 90.9(9) . .
F404 P400 F401 87.8(8) . .
F403 P400 F401 88.5(10) . .
F402 P400 F401 90.3(8) . .
F406 P400 F401 179.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21D 2.001(8) .
Cu1 N11B 2.015(8) .
Cu1 N11C 2.016(8) .
Cu1 N11A 2.050(8) .
Cu1 O1W 2.327(7) .
Cu2 N11D 2.018(8) 1_454
Cu2 N21B 2.025(8) .
Cu2 N21A 2.045(8) .
Cu2 N21C 2.052(8) 1_454
Cu2 O4W 2.299(7) .
O11A C16A 1.192(12) .
O11D C16D 1.212(12) .
O16B C16B 1.207(13) .
O16C C16C 1.247(13) .
O21A C26A 1.240(13) .
O21C C26C 1.198(13) .
O21D C26D 1.227(12) .
O26B C26B 1.242(12) .
N11A C11A 1.290(13) .
N11A C15A 1.343(12) .
N11B C11B 1.299(13) .
N11B C15B 1.356(12) .
N11C C11C 1.331(12) .
N11C C15C 1.389(12) .
N11D C15D 1.254(15) .
N11D C11D 1.335(16) .
N11D Cu2 2.018(8) 1_656
N21A C25A 1.343(13) .
N21A C21A 1.320(12) .
N21B C25B 1.315(13) .
N21B C21B 1.334(13) .
N21C C21C 1.321(13) .
N21C C25C 1.354(12) .
N21C Cu2 2.052(8) 1_656
N21D C21D 1.319(13) .
N21D C25D 1.332(13) .
N31A C16A 1.359(13) .
N31A C31A 1.461(13) .
N31A H31A 0.8600 .
N31B C16B 1.340(15) .
N31B C31B 1.475(13) .
N31B H31B 0.8600 .
N31C C16C 1.329(14) .
N31C C31C 1.464(14) .
N31C H31C 0.8600 .
N31D C16D 1.321(13) .
N31D C31D 1.478(13) .
N31D H31D 0.8600 .
N32A C26A 1.301(14) .
N32A C33A 1.466(13) .
N32A H32A 0.8600 .
N32B C26B 1.321(13) .
N32B C33B 1.422(13) .
N32B H32B 0.8600 .
N32C C26C 1.352(14) .
N32C C33C 1.432(14) .
N32C H32C 0.8600 .
N32D C26D 1.332(13) .
N32D C33D 1.449(13) .
N32D H32D 0.8600 .
C11A C12A 1.398(14) .
C11A H11A 0.9300 .
C11B C12B 1.381(15) .
C11B H11B 0.9300 .
C11C C12C 1.385(14) .
C11C H11C 0.9300 .
C11D C12D 1.347(18) .
C11D H11D 0.9300 .
C12A C13A 1.400(14) .
C12A H12A 0.9300 .
C12B C13B 1.380(15) .
C12B H12B 0.9300 .
C12C C13C 1.368(14) .
C12C H12C 0.9300 .
C12D C13D 1.384(18) .
C12D H12D 0.9300 .
C13A C14A 1.363(14) .
C13A C16A 1.441(14) .
C13B C14B 1.386(14) .
C13B C16B 1.500(14) .
C13C C14C 1.408(13) .
C13C C16C 1.497(14) .
C13D C14D 1.349(14) .
C13D C16D 1.503(15) .
C14A C15A 1.394(15) .
C14A H14A 0.9300 .
C14B C15B 1.373(13) .
C14B H14B 0.9300 .
C14C C15C 1.315(13) .
C14C H14C 0.9300 .
C14D C15D 1.382(16) .
C14D H14D 0.9300 .
C15A H15A 0.9300 .
C15B H15B 0.9300 .
C15C H15C 0.9300 .
C15D H15D 0.9300 .
C21A C22A 1.397(14) .
C21A H21A 0.9300 .
C21B C22B 1.357(14) .
C21B H21B 0.9300 .
C21C C22C 1.360(15) .
C21C H21C 0.9300 .
C21D C22D 1.424(16) .
C21D H21D 0.9300 .
C22A C23A 1.359(14) .
C22A H22A 0.9300 .
C22B C23B 1.393(14) .
C22B H22B 0.9300 .
C22C C23C 1.386(14) .
C22C H22C 0.9300 .
C22D C23D 1.348(15) .
C22D H22D 0.9300 .
C23A C24A 1.390(14) .
C23A C26A 1.469(15) .
C23B C24B 1.377(15) .
C23B C26B 1.503(15) .
C23C C24C 1.376(15) .
C23C C26C 1.569(15) .
C23D C24D 1.382(14) .
C23D C26D 1.489(14) .
C24A C25A 1.385(14) .
C24A H24A 0.9300 .
C24B C25B 1.410(14) .
C24B H24B 0.9300 .
C24C C25C 1.362(14) .
C24C H24C 0.9300 .
C24D C25D 1.360(14) .
C24D H24D 0.9300 .
C25A H25A 0.9300 .
C25B H25B 0.9300 .
C25C H25C 0.9300 .
C25D H25D 0.9300 .
C31A C32A 1.491(15) .
C31A H31I 0.9701 .
C31A H31J 0.9702 .
C31B C32B 1.528(15) .
C31B H31K 0.9699 .
C31B H31L 0.9699 .
C31C C32C 1.520(17) .
C31C H31M 0.9698 .
C31C H31N 0.9703 .
C31D C32D 1.546(15) .
C31D H31O 0.9699 .
C31D H31P 0.9703 .
C32A C33A 1.509(15) .
C32A H32I 0.9702 .
C32A H32J 0.9697 .
C32B C33B 1.532(14) .
C32B H32K 0.9701 .
C32B H32L 0.9702 .
C32C C33C 1.485(16) .
C32C H32M 0.9699 .
C32C H32N 0.9703 .
C32D C33D 1.512(15) .
C32D H32O 0.9698 .
C32D H32P 0.9699 .
C33A H33A 0.9696 .
C33A H33B 0.9697 .
C33B H33C 0.9700 .
C33B H33D 0.9696 .
C33C H33E 0.9705 .
C33C H33F 0.9697 .
C33D H33G 0.9701 .
C33D H33H 0.9693 .
P100 F101 1.549(8) .
P100 F102 1.564(8) .
P100 F106 1.558(8) .
P100 F103 1.576(9) .
P100 F105 1.569(8) .
P100 F104 1.589(7) .
P200 F202 1.40(2) .
P200 F201 1.42(3) .
P200 F204 1.49(2) .
P200 F206 1.494(18) .
P200 F203 1.51(2) .
P200 F205 1.529(13) .
P300 F302 1.551(8) .
P300 F301 1.557(8) .
P300 F303 1.560(8) .
P300 F305 1.565(8) .
P300 F304 1.595(8) .
P300 F306 1.599(8) .
P400 F405 1.474(16) .
P400 F404 1.478(13) .
P400 F403 1.486(15) .
P400 F402 1.530(13) .
P400 F406 1.526(11) .
P400 F401 1.589(12) .
