#------------------------------------------------------------------------------
#$Date: 2017-05-05 09:17:20 +0300 (Fri, 05 May 2017) $
#$Revision: 196235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228210.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_7228210
loop_
_publ_author_name
'Zhou, Yu-Peng'
'Wei, Zhang-Wen'
'Lin, Zhuo-Jia'
'Ling, Hui-Tao'
'Guo, Zhengang'
'Zhang, Mei'
'Lam, Chi-Keung'
'Ye, Bao-Hui'
'Chao, Hsiu-Yi'
_publ_section_title
;
 Diverse binding of important anions in 1-D tricopper anion coordination
 polymer (ACP) architectures
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2349
_journal_paper_doi               10.1039/C7CE00087A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C113 H104 Cu3 N4 O2 P6?? F'
_chemical_formula_sum            'C113 H104 Cu3 F N4 O2 P6'
_chemical_formula_weight         1945.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-06 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.710(3)
_cell_length_b                   21.288(4)
_cell_length_c                   19.399(4)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.22
_cell_volume                     5690(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35347
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.788
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11308
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1357P)²+2.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8781
_reflns_number_total             11308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00087a2.cif
_cod_data_source_block           65
_cod_original_cell_volume        5691(2)
_cod_database_code               7228210
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75288(3) 0.30991(2) 1.43272(2) 0.02551(16) Uani 1 1 d . . . . .
Cu2 Cu 0.87146(4) 0.2500 1.37781(3) 0.02600(18) Uani 1 2 d S T P . .
P1 P 0.82958(6) 0.40426(4) 1.44581(5) 0.0271(2) Uani 1 1 d . . . . .
P2 P 0.94443(7) 0.34081(4) 1.36490(6) 0.0321(2) Uani 1 1 d . . . . .
P3 P 0.60669(6) 0.32054(4) 1.44723(5) 0.0258(2) Uani 1 1 d . . . . .
O1 O 1.4215(3) 0.2500 1.7401(3) 0.0663(14) Uani 1 2 d S TU P . .
O2 O 0.3260(6) 0.4269(4) 1.0380(5) 0.081(3) Uani 0.5 1 d . . P . .
N1 N 1.2973(4) 0.2500 1.7854(3) 0.0482(12) Uani 1 2 d S TU P . .
H1 H 1.2860 0.2500 1.8270 0.058 Uiso 1 2 calc R U P . .
N2 N 1.4513(4) 0.2500 1.8634(3) 0.0657(15) Uani 1 2 d S TU P . .
H2 H 1.4207 0.2500 1.8952 0.079 Uiso 1 2 calc R U P . .
N3 N 0.3669(6) 0.3294(4) 1.0104(4) 0.055(2) Uani 0.5 1 d . . P . .
H3 H 0.3565 0.3028 0.9737 0.067 Uiso 0.5 1 calc R U P . .
N4 N 0.2235(6) 0.3717(4) 0.9382(4) 0.057(2) Uani 0.5 1 d . . P . .
H4 H 0.2275 0.3446 0.9051 0.068 Uiso 0.5 1 calc R U P . .
C1 C 0.9511(3) 0.39493(17) 1.4396(2) 0.0314(8) Uani 1 1 d . . . . .
H1A H 0.9755 0.4362 1.4304 0.038 Uiso 1 1 calc R U . . .
H1B H 0.9967 0.3783 1.4867 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5331(3) 0.2500 1.4127(3) 0.0284(11) Uani 1 2 d S T P . .
H2A H 0.4765 0.2500 1.4291 0.034 Uiso 1 2 calc R U P . .
H2B H 0.5087 0.2500 1.3582 0.034 Uiso 1 2 calc R U P . .
C3 C 0.8640(4) 0.2500 1.4979(3) 0.0278(11) Uani 1 2 d S T P . .
C4 C 0.9458(4) 0.2500 1.5423(3) 0.0295(11) Uani 1 2 d S T P . .
C5 C 1.3929(5) 0.2500 1.7916(4) 0.0538(13) Uani 1 2 d S TU P . .
C6 C 0.7199(4) 0.2500 1.3347(3) 0.0327(11) Uani 1 2 d DS TU P . .
C7 C 0.6573(4) 0.2500 1.2775(3) 0.0499(14) Uani 1 2 d DS TU P A .
C8 C 0.3070(7) 0.3820(5) 0.9978(6) 0.055(3) Uani 0.5 1 d . . P . .
C9 C 1.0381(4) 0.2500 1.6021(3) 0.0319(12) Uani 1 2 d S T P . .
C10 C 1.1260(4) 0.2500 1.5915(3) 0.0307(11) Uani 1 2 d S T P . .
H10 H 1.1264 0.2500 1.5427 0.037 Uiso 1 2 calc R U P . .
C11 C 1.2142(4) 0.2500 1.6500(3) 0.0343(12) Uani 1 2 d S T P . .
H11 H 1.2735 0.2500 1.6408 0.041 Uiso 1 2 calc R U P . .
C12 C 1.2149(4) 0.2500 1.7210(3) 0.0341(12) Uani 1 2 d S T P . .
C13 C 1.1264(4) 0.2500 1.7326(3) 0.0457(15) Uani 1 2 d S T P . .
H13 H 1.1265 0.2500 1.7816 0.055 Uiso 1 2 calc R U P . .
C14 C 1.0389(4) 0.2500 1.6748(3) 0.0400(13) Uani 1 2 d S T P . .
H14 H 0.9796 0.2500 1.6840 0.048 Uiso 1 2 calc R U P . .
C15 C 1.5537(5) 0.2500 1.8951(4) 0.0717(17) Uani 1 2 d S TU P . .
C16 C 1.6140(5) 0.2500 1.8561(5) 0.0698(17) Uani 1 2 d S TU P . .
H16 H 1.5887 0.2500 1.8039 0.084 Uiso 1 2 calc R U P . .
C17 C 1.7130(5) 0.2500 1.8938(5) 0.0767(18) Uani 1 2 d S TU P . .
H17 H 1.7548 0.2362 1.8690 0.092 Uiso 0.5 1 calc R U P . .
C18 C 1.7536(7) 0.2695(6) 1.9667(6) 0.074(2) Uani 0.5 1 d . U P . .
C19 C 1.6909(7) 0.2722(6) 2.0062(6) 0.074(2) Uani 0.5 1 d . U P . .
H19 H 1.7163 0.2761 2.0583 0.088 Uiso 0.5 1 calc R U P . .
C20 C 1.5930(7) 0.2693(6) 1.9703(5) 0.073(2) Uani 0.5 1 d . U P . .
H20 H 1.5505 0.2803 1.9956 0.087 Uiso 0.5 1 calc R U P . .
C21 C 1.8704(12) 0.2757(8) 2.0141(11) 0.117(3) Uani 0.5 1 d . U P . .
C22 C 1.9218(10) 0.2500 1.9638(9) 0.135(4) Uani 1 2 d S TU P . .
H22A H 1.8997 0.2070 1.9491 0.203 Uiso 0.5 1 calc R U P . .
H22B H 1.9065 0.2766 1.9200 0.203 Uiso 0.5 1 calc R U P . .
H22C H 1.9921 0.2500 1.9902 0.203 Uiso 1 2 calc R U P . .
C23 C 1.8923(11) 0.2500 2.0901(8) 0.137(4) Uani 1 2 d S TU P . .
H23A H 1.8498 0.2701 2.1129 0.206 Uiso 0.5 1 calc R U P . .
H23B H 1.9602 0.2586 2.1198 0.206 Uiso 0.5 1 calc R U P . .
H23C H 1.8811 0.2045 2.0874 0.206 Uiso 0.5 1 calc R U P . .
C24 C 1.8935(12) 0.3366(10) 2.0403(11) 0.122(4) Uani 0.5 1 d . U P . .
H24A H 1.8505 0.3496 2.0665 0.183 Uiso 0.5 1 calc R U P . .
H24B H 1.8853 0.3651 1.9989 0.183 Uiso 0.5 1 calc R U P . .
H24C H 1.9610 0.3380 2.0740 0.183 Uiso 0.5 1 calc R U P . .
C25 C 0.5853(3) 0.2812(2) 1.2078(2) 0.0374(18) Uani 0.5 1 d G . P . .
C26 C 0.5695(4) 0.3442(2) 1.1883(3) 0.047(2) Uani 0.5 1 d G . P A 2
H26 H 0.6077 0.3757 1.2201 0.056 Uiso 0.5 1 calc R U P A 2
C27 C 0.4979(4) 0.3610(2) 1.1224(3) 0.053(2) Uani 0.5 1 d G . P A 2
H27 H 0.4871 0.4041 1.1091 0.063 Uiso 0.5 1 calc R U P A 2
C28 C 0.4420(3) 0.3149(3) 1.0759(2) 0.046(2) Uani 0.5 1 d G . P A .
C29 C 0.4578(3) 0.2504(2) 1.0954(2) 0.0470(15) Uani 1 2 d G T P A 1
H29 H 0.4201 0.2186 1.0638 0.056 Uiso 0.5 1 calc R U P A 1
C30 C 0.5294(4) 0.23509(19) 1.1613(3) 0.042(3) Uani 0.5 1 d G . P A 1
H30 H 0.5407 0.1922 1.1752 0.051 Uiso 0.5 1 calc R U P A 1
C31 C 0.1320(7) 0.4003(6) 0.9246(5) 0.059(3) Uani 0.5 1 d . . P . .
C32 C 0.1247(6) 0.4609(5) 0.9562(5) 0.048(2) Uani 0.5 1 d . . P . .
H32 H 0.1815 0.4839 0.9826 0.058 Uiso 0.5 1 calc R U P . .
C33 C 0.0349(7) 0.4845(5) 0.9473(5) 0.054(2) Uani 0.5 1 d . . P . .
H33 H 0.0298 0.5235 0.9693 0.065 Uiso 0.5 1 calc R U P . .
C34 C -0.0513(7) 0.4514(5) 0.9056(5) 0.048(2) Uani 0.5 1 d . . P . .
C35 C -0.0401(7) 0.3944(4) 0.8749(5) 0.049(2) Uani 0.5 1 d . . P . .
H35 H -0.0959 0.3710 0.8472 0.059 Uiso 0.5 1 calc R U P . .
C36 C 0.0539(7) 0.3707(4) 0.8846(5) 0.048(2) Uani 0.5 1 d . . P . .
H36 H 0.0599 0.3325 0.8612 0.058 Uiso 0.5 1 calc R U P . .
C37 C -0.1497(8) 0.4782(5) 0.9007(6) 0.058(2) Uani 0.5 1 d . U P . .
C38 C -0.2337(7) 0.4357(4) 0.8555(5) 0.055(2) Uani 0.5 1 d . U P . .
H38A H -0.2623 0.4523 0.8054 0.083 Uiso 0.5 1 calc R U P . .
H38B H -0.2833 0.4346 0.8786 0.083 Uiso 0.5 1 calc R U P . .
H38C H -0.2093 0.3932 0.8537 0.083 Uiso 0.5 1 calc R U P . .
C39 C -0.1573(8) 0.5472(5) 0.8677(7) 0.065(2) Uani 0.5 1 d . U P . .
H39A H -0.1771 0.5764 0.8988 0.098 Uiso 0.5 1 calc R U P . .
H39B H -0.2055 0.5477 0.8177 0.098 Uiso 0.5 1 calc R U P . .
H39C H -0.0940 0.5599 0.8662 0.098 Uiso 0.5 1 calc R U P . .
C40 C -0.1538(9) 0.4818(6) 0.9811(6) 0.069(2) Uani 0.5 1 d . U P . .
H40A H -0.1307 0.4421 1.0068 0.104 Uiso 0.5 1 calc R U P . .
H40B H -0.2208 0.4893 0.9781 0.104 Uiso 0.5 1 calc R U P . .
H40C H -0.1124 0.5162 1.0082 0.104 Uiso 0.5 1 calc R U P . .
C41 C 0.8553(3) 0.43340(17) 1.5395(2) 0.0314(8) Uani 1 1 d . . . . .
C42 C 0.9243(3) 0.4032(2) 1.5989(2) 0.0411(10) Uani 1 1 d . . . . .
H42 H 0.9654 0.3720 1.5903 0.049 Uiso 1 1 calc R U . . .
C43 C 0.9329(4) 0.4184(2) 1.6702(3) 0.0520(12) Uani 1 1 d . . . . .
H43 H 0.9801 0.3974 1.7100 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8755(4) 0.4627(2) 1.6847(3) 0.0540(12) Uani 1 1 d . . . . .
H44 H 0.8809 0.4715 1.7340 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8094(4) 0.4948(2) 1.6271(3) 0.0543(12) Uani 1 1 d . . . . .
H45 H 0.7714 0.5273 1.6369 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7977(3) 0.4797(2) 1.5540(3) 0.0439(10) Uani 1 1 d . . . . .
H46 H 0.7506 0.5011 1.5146 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7803(3) 0.47260(17) 1.3886(2) 0.0335(8) Uani 1 1 d . . . . .
C48 C 0.8310(4) 0.52966(19) 1.3985(3) 0.0494(12) Uani 1 1 d . . . . .
H48 H 0.8927 0.5331 1.4364 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7935(4) 0.5801(2) 1.3550(3) 0.0630(15) Uani 1 1 d . . . . .
H49 H 0.8296 0.6181 1.3618 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7040(4) 0.5762(2) 1.3015(3) 0.0637(15) Uani 1 1 d . . . . .
H50 H 0.6772 0.6120 1.2721 0.076 Uiso 1 1 calc R U . . .
C51 C 0.6522(4) 0.5209(3) 1.2898(3) 0.0671(16) Uani 1 1 d . . . . .
H51 H 0.5904 0.5182 1.2518 0.081 Uiso 1 1 calc R U . . .
C52 C 0.6912(3) 0.4688(2) 1.3341(3) 0.0454(10) Uani 1 1 d . . . . .
H52 H 0.6557 0.4306 1.3263 0.055 Uiso 1 1 calc R U . . .
C53 C 0.8823(4) 0.3850(2) 1.2814(2) 0.0456(9) Uani 1 1 d . U . . .
C54 C 0.8066(5) 0.3578(3) 1.2264(3) 0.0700(14) Uani 1 1 d . U . . .
H54 H 0.7880 0.3160 1.2322 0.084 Uiso 1 1 calc R U . . .
C55 C 0.7567(6) 0.3907(3) 1.1622(3) 0.0928(17) Uani 1 1 d . U . . .
H55 H 0.7038 0.3720 1.1243 0.111 Uiso 1 1 calc R U . . .
C56 C 0.7865(6) 0.4514(3) 1.1552(3) 0.0886(16) Uani 1 1 d . U . . .
H56 H 0.7558 0.4735 1.1106 0.106 Uiso 1 1 calc R U . . .
C57 C 0.8562(5) 0.4791(3) 1.2086(3) 0.0722(13) Uani 1 1 d . U . . .
H57 H 0.8716 0.5217 1.2034 0.087 Uiso 1 1 calc R U . . .
C58 C 0.9068(4) 0.4471(2) 1.2719(3) 0.0584(11) Uani 1 1 d . U . . .
H58 H 0.9587 0.4671 1.3092 0.070 Uiso 1 1 calc R U . . .
C59 C 1.0716(3) 0.3408(2) 1.3703(3) 0.0526(10) Uani 1 1 d . U . . .
C60 C 1.0942(4) 0.3345(4) 1.3083(4) 0.0832(14) Uani 1 1 d . U . . .
H60 H 1.0447 0.3326 1.2611 0.100 Uiso 1 1 calc R U . . .
C61 C 1.1928(5) 0.3309(4) 1.3156(5) 0.0912(15) Uani 1 1 d . U . . .
H61 H 1.2087 0.3229 1.2730 0.109 Uiso 1 1 calc R U . . .
C62 C 1.2629(4) 0.3380(3) 1.3784(4) 0.0792(14) Uani 1 1 d . U . . .
H62 H 1.3283 0.3387 1.3805 0.095 Uiso 1 1 calc R U . . .
C63 C 1.2421(4) 0.3444(3) 1.4414(4) 0.0708(12) Uani 1 1 d . U . . .
H63 H 1.2933 0.3473 1.4876 0.085 Uiso 1 1 calc R U . . .
C64 C 1.1466(3) 0.3465(3) 1.4380(3) 0.0607(11) Uani 1 1 d . U . . .
H64 H 1.1322 0.3518 1.4817 0.073 Uiso 1 1 calc R U . . .
C65 C 0.5260(3) 0.38236(17) 1.3938(2) 0.0319(8) Uani 1 1 d . . . . .
C66 C 0.5196(4) 0.4399(2) 1.4257(3) 0.0518(12) Uani 1 1 d . . . . .
H66 H 0.5541 0.4467 1.4766 0.062 Uiso 1 1 calc R U . . .
C67 C 0.4625(5) 0.4873(2) 1.3829(3) 0.0706(17) Uani 1 1 d . . . . .
H67 H 0.4591 0.5266 1.4051 0.085 Uiso 1 1 calc R U . . .
C68 C 0.4116(5) 0.4790(3) 1.3101(3) 0.0724(17) Uani 1 1 d . . . . .
H68 H 0.3715 0.5117 1.2821 0.087 Uiso 1 1 calc R U . . .
C69 C 0.4187(4) 0.4222(2) 1.2771(3) 0.0614(14) Uani 1 1 d . . . . .
H69 H 0.3844 0.4160 1.2261 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4761(3) 0.3743(2) 1.3191(2) 0.0443(10) Uani 1 1 d . . . . .
H70 H 0.4812 0.3356 1.2964 0.053 Uiso 1 1 calc R U . . .
C71 C 0.6037(3) 0.33084(17) 1.5395(2) 0.0331(8) Uani 1 1 d . . . . .
C72 C 0.6904(3) 0.3361(2) 1.5985(2) 0.0469(11) Uani 1 1 d . . . . .
H72 H 0.7502 0.3358 1.5900 0.056 Uiso 1 1 calc R U . . .
C73 C 0.6905(5) 0.3418(3) 1.6693(3) 0.0712(17) Uani 1 1 d . . . . .
H73 H 0.7503 0.3456 1.7092 0.085 Uiso 1 1 calc R U . . .
C74 C 0.6060(5) 0.3420(3) 1.6826(3) 0.0706(17) Uani 1 1 d . . . . .
H74 H 0.6068 0.3452 1.7317 0.085 Uiso 1 1 calc R U . . .
C75 C 0.5186(5) 0.3374(3) 1.6248(3) 0.0663(15) Uani 1 1 d . . . . .
H75 H 0.4592 0.3375 1.6340 0.080 Uiso 1 1 calc R U . . .
C76 C 0.5180(4) 0.3327(3) 1.5534(3) 0.0550(12) Uani 1 1 d . . . . .
H76 H 0.4579 0.3307 1.5136 0.066 Uiso 1 1 calc R U . . .
F1 F 1.2767(4) 0.2500 1.9138(2) 0.0940(18) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 Cu1 C6 93.31(15) . .
C3 Cu1 P1 102.54(9) . .
C6 Cu1 P1 124.02(11) . .
C3 Cu1 P3 123.60(14) . .
C6 Cu1 P3 103.47(14) . .
P1 Cu1 P3 110.60(4) . .
C3 Cu1 Cu1 52.80(8) . 4_565
C6 Cu1 Cu1 54.54(8) . 4_565
P1 Cu1 Cu1 152.04(3) . 4_565
P3 Cu1 Cu1 95.71(2) . 4_565
C3 Cu1 Cu2 58.14(14) . .
C6 Cu1 Cu2 49.73(13) . .
P1 Cu1 Cu2 95.67(3) . .
P3 Cu1 Cu2 151.15(3) . .
Cu1 Cu1 Cu2 61.411(13) 4_565 .
C6 Cu2 P2 115.84(6) . 4_565
C6 Cu2 P2 115.84(6) . .
P2 Cu2 P2 117.00(6) 4_565 .
C6 Cu2 C3 89.1(2) . .
P2 Cu2 C3 107.17(7) 4_565 .
P2 Cu2 C3 107.17(7) . .
C6 Cu2 Cu1 53.43(12) . 4_565
P2 Cu2 Cu1 92.15(3) 4_565 4_565
P2 Cu2 Cu1 148.60(3) . 4_565
C3 Cu2 Cu1 49.10(10) . 4_565
C6 Cu2 Cu1 53.43(12) . .
P2 Cu2 Cu1 148.60(3) 4_565 .
P2 Cu2 Cu1 92.15(3) . .
C3 Cu2 Cu1 49.10(10) . .
Cu1 Cu2 Cu1 57.18(3) 4_565 .
C47 P1 C41 103.59(18) . .
C47 P1 C1 103.59(18) . .
C41 P1 C1 103.45(17) . .
C47 P1 Cu1 124.17(13) . .
C41 P1 Cu1 109.41(12) . .
C1 P1 Cu1 110.61(12) . .
C53 P2 C1 104.52(19) . .
C53 P2 C59 103.6(2) . .
C1 P2 C59 100.6(2) . .
C53 P2 Cu2 115.47(15) . .
C1 P2 Cu2 110.24(13) . .
C59 P2 Cu2 120.37(16) . .
C71 P3 C65 103.70(18) . .
C71 P3 C2 104.1(2) . .
C65 P3 C2 101.46(18) . .
C71 P3 Cu1 118.87(14) . .
C65 P3 Cu1 117.03(13) . .
C2 P3 Cu1 109.61(16) . .
C5 N1 C12 128.2(6) . .
C5 N2 C15 129.9(7) . .
C8 N3 C28 126.0(8) . .
C8 N4 C31 126.8(9) . .
P2 C1 P1 109.59(18) . .
P3 C2 P3 109.8(2) 4_565 .
C4 C3 Cu1 142.69(9) . 4_565
C4 C3 Cu1 142.69(9) . .
Cu1 C3 Cu1 74.40(16) 4_565 .
C4 C3 Cu2 108.8(4) . .
Cu1 C3 Cu2 72.76(15) 4_565 .
Cu1 C3 Cu2 72.76(15) . .
C3 C4 C9 173.0(6) . .
O1 C5 N2 124.7(6) . .
O1 C5 N1 124.7(6) . .
N2 C5 N1 110.6(6) . .
C7 C6 Cu2 139.2(5) . .
C7 C6 Cu1 133.1(3) . 4_565
Cu2 C6 Cu1 76.84(16) . 4_565
C7 C6 Cu1 133.1(3) . .
Cu2 C6 Cu1 76.84(16) . .
Cu1 C6 Cu1 70.92(16) 4_565 .
C6 C7 C25 154.5(2) . 4_565
C6 C7 C25 154.5(2) . .
C25 C7 C25 50.9(4) 4_565 .
O2 C8 N4 127.3(9) . .
O2 C8 N3 122.4(8) . .
N4 C8 N3 110.1(10) . .
C10 C9 C14 118.0(5) . .
C10 C9 C4 123.3(5) . .
C14 C9 C4 118.7(5) . .
C9 C10 C11 122.3(5) . .
C12 C11 C10 119.6(5) . .
C11 C12 C13 118.8(5) . .
C11 C12 N1 126.4(5) . .
C13 C12 N1 114.8(5) . .
C14 C13 C12 121.7(6) . .
C13 C14 C9 119.6(6) . .
C16 C15 N2 124.4(7) . .
C16 C15 C20 117.4(7) . .
N2 C15 C20 115.7(7) . .
C16 C15 C20 117.4(7) . 4_565
N2 C15 C20 115.7(7) . 4_565
C20 C15 C20 33.4(10) . 4_565
C15 C16 C17 118.7(8) . .
C16 C17 C18 122.4(8) . .
C18 C18 C19 92.3(7) 4_565 .
C18 C18 C17 72.6(5) 4_565 .
C19 C18 C17 116.1(9) . .
C18 C18 C21 94.5(8) 4_565 .
C19 C18 C21 116.9(11) . .
C17 C18 C21 125.8(11) . .
C18 C18 C19 57.4(6) 4_565 4_565
C19 C18 C19 34.9(9) . 4_565
C17 C18 C19 101.5(8) . 4_565
C21 C18 C19 115.2(10) . 4_565
C18 C18 C21 59.6(6) 4_565 4_565
C19 C18 C21 114.5(10) . 4_565
C17 C18 C21 109.5(10) . 4_565
C21 C18 C21 34.9(11) . 4_565
C19 C18 C21 93.4(9) 4_565 4_565
C20 C19 C18 120.1(10) . .
C19 C20 C15 120.8(10) . .
C24 C21 C23 92.3(14) . .
C24 C21 C22 117.0(16) . .
C23 C21 C22 120.9(14) . .
C24 C21 C18 110.6(14) . .
C23 C21 C18 110.1(14) . .
C22 C21 C18 105.5(13) . .
C24 C21 C18 135.4(14) . 4_565
C23 C21 C18 97.9(12) . 4_565
C22 C21 C18 94.3(11) . 4_565
C18 C21 C18 25.8(8) . 4_565
C30 C25 C25 70.6(5) 4_565 4_565
C25 C25 C26 164.67(16) 4_565 .
C30 C25 C30 25.5(4) 4_565 .
C25 C25 C30 45.10(16) 4_565 .
C30 C25 C7 134.8(6) 4_565 .
C25 C25 C7 64.6(2) 4_565 .
C26 C25 C7 130.5(3) . .
C30 C25 C7 109.4(3) . .
C25 C26 C27 120.0 . .
C28 C27 C26 120.0 . .
C27 C28 N3 122.3(5) . .
C29 C28 N3 117.3(5) . .
C29 C28 C29 0.16(11) . 4_565
N3 C28 C29 117.1(6) . 4_565
C29 C28 C30 43.2(2) . 4_565
N3 C28 C30 160.3(6) . 4_565
C29 C28 C30 43.41(14) 4_565 4_565
C28 C29 C30 118.3 . .
C29 C30 C25 121.4 . .
C29 C30 C28 45.7(3) . 4_565
C25 C30 C28 166.1(3) . 4_565
C36 C31 N4 119.1(11) . .
C36 C31 C32 120.2(9) . .
N4 C31 C32 120.7(9) . .
C33 C32 C31 119.1(9) . .
C32 C33 C34 121.2(10) . .
C35 C34 C33 117.4(9) . .
C35 C34 C37 123.5(9) . .
C33 C34 C37 119.1(10) . .
C34 C35 C36 120.6(9) . .
C31 C36 C35 121.5(10) . .
C38 C37 C34 111.8(9) . .
C38 C37 C40 106.8(9) . .
C34 C37 C40 108.6(8) . .
C38 C37 C39 112.7(8) . .
C34 C37 C39 107.5(9) . .
C40 C37 C39 109.3(9) . .
C46 C41 C42 118.5(4) . .
C46 C41 P1 120.8(3) . .
C42 C41 P1 120.1(3) . .
C43 C42 C41 120.2(4) . .
C44 C43 C42 121.6(5) . .
C43 C44 C45 119.2(4) . .
C44 C45 C46 120.5(4) . .
C41 C46 C45 119.9(4) . .
C52 C47 C48 118.4(4) . .
C52 C47 P1 119.6(3) . .
C48 C47 P1 121.9(3) . .
C49 C48 C47 121.3(4) . .
C48 C49 C50 119.9(5) . .
C49 C50 C51 120.6(4) . .
C50 C51 C52 119.5(5) . .
C47 C52 C51 120.4(4) . .
C54 C53 C58 118.2(5) . .
C54 C53 P2 119.5(3) . .
C58 C53 P2 122.3(4) . .
C53 C54 C55 120.9(5) . .
C56 C55 C54 118.0(6) . .
C57 C56 C55 121.8(6) . .
C56 C57 C58 120.7(5) . .
C57 C58 C53 120.2(5) . .
C60 C59 C64 118.9(5) . .
C60 C59 P2 120.6(5) . .
C64 C59 P2 120.5(4) . .
C59 C60 C61 118.5(7) . .
C62 C61 C60 122.6(7) . .
C61 C62 C63 119.8(6) . .
C62 C63 C64 120.1(6) . .
C63 C64 C59 119.8(6) . .
C70 C65 C66 118.7(4) . .
C70 C65 P3 120.3(3) . .
C66 C65 P3 120.8(3) . .
C67 C66 C65 119.7(5) . .
C68 C67 C66 121.7(5) . .
C67 C68 C69 119.2(4) . .
C68 C69 C70 119.8(5) . .
C65 C70 C69 120.8(4) . .
C76 C71 C72 118.4(4) . .
C76 C71 P3 122.3(3) . .
C72 C71 P3 119.3(3) . .
C73 C72 C71 120.6(5) . .
C74 C73 C72 120.6(5) . .
C73 C74 C75 120.0(5) . .
C74 C75 C76 119.6(5) . .
C71 C76 C75 120.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C3 2.110(4) .
Cu1 C6 2.199(4) .
Cu1 P1 2.2740(10) .
Cu1 P3 2.2757(11) .
Cu1 Cu1 2.5509(9) 4_565
Cu1 Cu2 2.6655(8) .
Cu2 C6 2.089(5) .
Cu2 P2 2.2672(10) 4_565
Cu2 P2 2.2672(11) .
Cu2 C3 2.370(5) .
Cu2 Cu1 2.6654(8) 4_565
P1 C47 1.820(4) .
P1 C41 1.830(4) .
P1 C1 1.844(4) .
P2 C53 1.819(5) .
P2 C1 1.828(4) .
P2 C59 1.836(4) .
P3 C71 1.820(4) .
P3 C65 1.832(4) .
P3 C2 1.835(3) .
O1 C5 1.211(8) .
O2 C8 1.205(13) .
N1 C5 1.370(8) .
N1 C12 1.403(7) .
N2 C5 1.358(8) .
N2 C15 1.414(9) .
N3 C8 1.393(13) .
N3 C28 1.395(8) .
N4 C8 1.379(12) .
N4 C31 1.415(12) .
C2 P3 1.835(3) 4_565
C3 C4 1.210(7) .
C3 Cu1 2.110(4) 4_565
C4 C9 1.445(7) .
C6 C7 1.168(7) .
C6 Cu1 2.199(4) 4_565
C7 C25 1.546(6) 4_565
C7 C25 1.546(6) .
C9 C10 1.377(8) .
C9 C14 1.406(8) .
C10 C11 1.393(7) .
C11 C12 1.374(8) .
C12 C13 1.396(9) .
C13 C14 1.380(8) .
C15 C16 1.352(12) .
C15 C20 1.428(12) .
C15 C20 1.428(12) 4_565
C16 C17 1.382(10) .
C17 C18 1.392(13) .
C18 C18 0.83(3) 4_565
C18 C19 1.393(16) .
C18 C21 1.647(19) .
C18 C19 1.651(17) 4_565
C18 C21 1.90(2) 4_565
C19 C20 1.363(12) .
C21 C24 1.39(2) .
C21 C23 1.50(2) .
C21 C22 1.53(2) .
C21 C18 1.90(2) 4_565
C25 C30 1.044(3) 4_565
C25 C25 1.328(10) 4_565
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.4229 .
C28 C29 1.438(10) 4_565
C28 C30 2.010(4) 4_565
C29 C30 1.3817 .
C30 C28 2.010(6) 4_565
C31 C36 1.301(14) .
C31 C32 1.448(15) .
C32 C33 1.366(14) .
C33 C34 1.428(14) .
C34 C35 1.386(14) .
C34 C37 1.528(14) .
C35 C36 1.422(14) .
C37 C38 1.535(14) .
C37 C40 1.585(15) .
C37 C39 1.589(15) .
C41 C46 1.392(6) .
C41 C42 1.398(6) .
C42 C43 1.382(6) .
C43 C44 1.360(7) .
C44 C45 1.379(7) .
C45 C46 1.404(7) .
C47 C52 1.368(6) .
C47 C48 1.403(6) .
C48 C49 1.358(6) .
C49 C50 1.364(8) .
C50 C51 1.379(8) .
C51 C52 1.396(6) .
C53 C54 1.372(7) .
C53 C58 1.398(6) .
C54 C55 1.393(8) .
C55 C56 1.387(9) .
C56 C57 1.315(9) .
C57 C58 1.373(8) .
C59 C60 1.363(8) .
C59 C64 1.395(8) .
C60 C61 1.408(8) .
C61 C62 1.300(10) .
C62 C63 1.366(9) .
C63 C64 1.384(7) .
C65 C70 1.386(6) .
C65 C66 1.391(6) .
C66 C67 1.388(7) .
C67 C68 1.359(8) .
C68 C69 1.390(8) .
C69 C70 1.391(6) .
C71 C76 1.379(6) .
C71 C72 1.388(6) .
C72 C73 1.378(7) .
C73 C74 1.355(9) .
C74 C75 1.382(9) .
C75 C76 1.386(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F1 0.88 1.74 2.613(7) 174.1 .
N2 H2 F1 0.88 2.27 3.051(9) 147.7 .
N3 H3 F1 0.88 1.74 2.527(9) 147.3 1_454
N4 H4 F1 0.88 2.13 2.794(9) 132.2 1_454
