#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324928.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_4324928
loop_
_publ_author_name
'Tomohiro Agou'
'Manuel Sébastian'
'Christophe Lescop'
'Régis Réau'
_publ_section_title
;
 Folding of a Supramolecular Framework Based on a Tetrametallic Clip
 Driven by π-π Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3183
_journal_page_last               3185
_journal_paper_doi               10.1021/ic200268c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C124 H100 B0 Cl0 Cu4 F0 N8 P6'
_chemical_formula_sum            'C124 H100 B0 Cl0 Cu4 F0 N8 P6'
_chemical_formula_weight         2142.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.301(2)
_cell_angle_beta                 98.417(2)
_cell_angle_gamma                105.936(2)
_cell_formula_units_Z            2
_cell_length_a                   15.367(4)
_cell_length_b                   18.717(4)
_cell_length_c                   27.879(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      1.53
_cell_volume                     7509(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  none
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_av_sigmaI/netI    0.5118
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73746
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         30290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.2622
_refine_ls_R_factor_gt           0.1327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3239
_refine_ls_wR_factor_ref         0.3571
_reflns_number_gt                7146
_reflns_number_total             30290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200268c_si_002_3.cif
_cod_data_source_block           compond_6
_cod_database_code               4324928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3280(8) 0.4411(6) 0.3976(5) 0.042(3) Uiso 1 1 d .
C2 C 0.3958(9) 0.4173(6) 0.4266(5) 0.043(3) Uani 1 1 d .
C3 C 0.3890(9) 0.3919(7) 0.4751(5) 0.050(3) Uani 1 1 d .
H3A H 0.3249 0.3669 0.4755 0.060 Uiso 1 1 calc R
H3B H 0.4103 0.4358 0.5011 0.060 Uiso 1 1 calc R
C4 C 0.4454(10) 0.3382(8) 0.4854(5) 0.069(4) Uani 1 1 d .
H4A H 0.4430 0.3264 0.5182 0.083 Uiso 1 1 calc R
H4B H 0.4204 0.2915 0.4618 0.083 Uiso 1 1 calc R
C5 C 0.5437(10) 0.3757(7) 0.4815(5) 0.064(4) Uani 1 1 d .
H5A H 0.5806 0.3437 0.4917 0.077 Uiso 1 1 calc R
H5B H 0.5662 0.4229 0.5047 0.077 Uiso 1 1 calc R
C6 C 0.5601(9) 0.3923(7) 0.4306(4) 0.051(4) Uani 1 1 d .
H6A H 0.5674 0.3479 0.4116 0.061 Uiso 1 1 calc R
H6B H 0.6171 0.4330 0.4345 0.061 Uiso 1 1 calc R
C7 C 0.4784(9) 0.4154(6) 0.4009(5) 0.049(4) Uani 1 1 d .
C8 C 0.4707(9) 0.4329(6) 0.3564(5) 0.040(3) Uani 1 1 d .
C9 C 0.5281(5) 0.4327(4) 0.3198(3) 0.051(4) Uani 1 1 d G
C10 C 0.6232(5) 0.4470(5) 0.3289(3) 0.045(3) Uani 1 1 d G
H10 H 0.6555 0.4557 0.3610 0.054 Uiso 1 1 calc R
C11 C 0.6701(4) 0.4483(5) 0.2898(4) 0.083(5) Uani 1 1 d G
H11 H 0.7338 0.4579 0.2959 0.100 Uiso 1 1 calc R
C12 C 0.6219(6) 0.4354(5) 0.2418(3) 0.083(5) Uani 1 1 d G
H12 H 0.6533 0.4363 0.2156 0.100 Uiso 1 1 calc R
C13 C 0.5268(6) 0.4211(5) 0.2327(2) 0.056(4) Uani 1 1 d G
H13 H 0.4946 0.4124 0.2006 0.067 Uiso 1 1 calc R
N2 N 0.4799(4) 0.4197(4) 0.2718(3) 0.050(3) Uani 1 1 d G
C14 C 0.2456(5) 0.4459(5) 0.4083(4) 0.044(3) Uani 1 1 d G
C15 C 0.2269(7) 0.4710(6) 0.4537(3) 0.084(5) Uani 1 1 d G
H15 H 0.2720 0.4821 0.4819 0.101 Uiso 1 1 calc R
C16 C 0.1407(8) 0.4793(6) 0.4568(3) 0.113(6) Uiso 1 1 d G
H16 H 0.1281 0.4961 0.4871 0.135 Uiso 1 1 calc R
C17 C 0.0731(6) 0.4627(7) 0.4145(4) 0.136(8) Uiso 1 1 d G
H17 H 0.0155 0.4683 0.4166 0.163 Uiso 1 1 calc R
C18 C 0.0918(6) 0.4377(7) 0.3692(4) 0.120(7) Uani 1 1 d G
H18 H 0.0467 0.4265 0.3409 0.143 Uiso 1 1 calc R
N1 N 0.1781(7) 0.4293(5) 0.3660(3) 0.069(4) Uani 1 1 d G
C19 C 0.3756(6) 0.5685(3) 0.2875(2) 0.054(4) Uani 1 1 d G
H19 H 0.3631 0.5317 0.2595 0.065 Uiso 1 1 calc R
C20 C 0.3784(5) 0.5482(3) 0.3338(3) 0.039(3) Uani 1 1 d G
C21 C 0.3972(6) 0.6032(4) 0.3755(2) 0.049(4) Uani 1 1 d G
H21 H 0.3990 0.5896 0.4065 0.059 Uiso 1 1 calc R
C22 C 0.4132(6) 0.6786(3) 0.3709(2) 0.039(3) Uani 1 1 d G
H22 H 0.4258 0.7154 0.3989 0.047 Uiso 1 1 calc R
C23 C 0.4104(6) 0.6989(3) 0.3246(3) 0.044(3) Uani 1 1 d G
C24 C 0.3917(6) 0.6439(4) 0.2829(2) 0.055(4) Uiso 1 1 d G
H24 H 0.3898 0.6575 0.2519 0.066 Uiso 1 1 calc R
C31 C 0.3107(10) 0.8064(6) 0.3283(5) 0.048(4) Uani 1 1 d .
C32 C 0.3199(11) 0.8516(7) 0.3725(5) 0.055(4) Uani 1 1 d .
C33 C 0.2311(14) 0.8689(9) 0.3878(7) 0.112(8) Uani 1 1 d .
H33A H 0.1931 0.8782 0.3597 0.135 Uiso 1 1 calc R
H33B H 0.1947 0.8267 0.4002 0.135 Uiso 1 1 calc R
C34 C 0.266(3) 0.9384(17) 0.4275(9) 0.206(19) Uani 1 1 d .
H34A H 0.2976 0.9815 0.4138 0.248 Uiso 1 1 calc R
H34B H 0.2154 0.9494 0.4404 0.248 Uiso 1 1 calc R
C35 C 0.3208(17) 0.9269(10) 0.4608(8) 0.124(9) Uani 1 1 d .
H35A H 0.2921 0.8780 0.4688 0.148 Uiso 1 1 calc R
H35B H 0.3283 0.9644 0.4898 0.148 Uiso 1 1 calc R
C36 C 0.4312(11) 0.9286(7) 0.4502(5) 0.071(5) Uani 1 1 d .
H36A H 0.4675 0.9797 0.4495 0.085 Uiso 1 1 calc R
H36B H 0.4631 0.9094 0.4758 0.085 Uiso 1 1 calc R
C37 C 0.4162(12) 0.8787(8) 0.4007(6) 0.068(4) Uani 1 1 d .
C38 C 0.4747(8) 0.8530(6) 0.3797(4) 0.031(3) Uiso 1 1 d .
C39 C 0.5743(7) 0.8661(5) 0.3981(4) 0.070(5) Uani 1 1 d G
C40 C 0.6216(12) 0.8799(6) 0.4464(3) 0.096(7) Uani 1 1 d G
H40 H 0.5899 0.8819 0.4723 0.115 Uiso 1 1 calc R
C41 C 0.7161(12) 0.8909(7) 0.4560(4) 0.136(10) Uani 1 1 d G
H41 H 0.7477 0.9001 0.4884 0.163 Uiso 1 1 calc R
C42 C 0.7634(7) 0.8880(7) 0.4173(6) 0.26(2) Uani 1 1 d G
H42 H 0.8266 0.8953 0.4238 0.306 Uiso 1 1 calc R
C43 C 0.7162(8) 0.8741(6) 0.3690(5) 0.098(6) Uani 1 1 d G
H43 H 0.7478 0.8722 0.3431 0.118 Uiso 1 1 calc R
N4 N 0.6216(8) 0.8632(5) 0.3593(3) 0.078(4) Uani 1 1 d G
C44 C 0.2283(8) 0.7679(5) 0.2888(3) 0.078(6) Uani 1 1 d G
C45 C 0.1365(9) 0.7410(7) 0.2932(5) 0.102(7) Uani 1 1 d G
H45 H 0.1203 0.7459 0.3240 0.123 Uiso 1 1 calc R
C46 C 0.0690(6) 0.7067(7) 0.2514(6) 0.150(11) Uani 1 1 d G
H46 H 0.0076 0.6887 0.2544 0.180 Uiso 1 1 calc R
C47 C 0.0932(6) 0.6994(5) 0.2054(5) 0.102(7) Uani 1 1 d G
H47 H 0.0481 0.6765 0.1774 0.123 Uiso 1 1 calc R
C48 C 0.1850(8) 0.7263(5) 0.2010(3) 0.106(7) Uani 1 1 d G
H48 H 0.2012 0.7214 0.1701 0.127 Uiso 1 1 calc R
N3 N 0.2525(5) 0.7606(4) 0.2427(4) 0.070(4) Uani 1 1 d G
C51 C 0.2680(8) 0.2155(6) 0.3036(4) 0.037(3) Uiso 1 1 d .
H51A H 0.2482 0.1607 0.2982 0.045 Uiso 1 1 calc R
H51B H 0.3156 0.2337 0.3330 0.045 Uiso 1 1 calc R
C52 C 0.1512(7) 0.2334(5) 0.3744(3) 0.051(4) Uani 1 1 d G
C53 C 0.0759(6) 0.2527(6) 0.3879(5) 0.130(9) Uani 1 1 d G
H53 H 0.0341 0.2638 0.3645 0.157 Uiso 1 1 calc R
C54 C 0.0631(7) 0.2555(6) 0.4364(5) 0.099(6) Uani 1 1 d G
H54 H 0.0128 0.2684 0.4454 0.118 Uiso 1 1 calc R
C55 C 0.1255(10) 0.2389(7) 0.4713(4) 0.090(6) Uani 1 1 d G
H55 H 0.1170 0.2407 0.5038 0.108 Uiso 1 1 calc R
C56 C 0.2008(8) 0.2196(6) 0.4578(4) 0.090(6) Uani 1 1 d G
H56 H 0.2426 0.2085 0.4812 0.108 Uiso 1 1 calc R
C57 C 0.2136(6) 0.2168(5) 0.4094(5) 0.087(6) Uani 1 1 d G
H57 H 0.2639 0.2039 0.4003 0.105 Uiso 1 1 calc R
C59 C 0.0679(6) 0.1792(6) 0.2686(4) 0.083(5) Uani 1 1 d G
C60 C 0.0243(9) 0.1100(6) 0.2805(4) 0.086(6) Uani 1 1 d G
H60 H 0.0460 0.0972 0.3101 0.103 Uiso 1 1 calc R
C61 C -0.0517(9) 0.0600(5) 0.2481(6) 0.37(4) Uani 1 1 d G
H61 H -0.0809 0.0138 0.2561 0.444 Uiso 1 1 calc R
C62 C -0.0841(6) 0.0792(7) 0.2038(5) 0.33(3) Uani 1 1 d G
H62 H -0.1349 0.0458 0.1821 0.392 Uiso 1 1 calc R
C63 C -0.0405(8) 0.1484(8) 0.1919(4) 0.104(8) Uani 1 1 d G
H63 H -0.0621 0.1612 0.1623 0.125 Uiso 1 1 calc R
C64 C 0.0355(8) 0.1984(5) 0.2243(4) 0.073(5) Uani 1 1 d G
H64 H 0.0647 0.2446 0.2164 0.088 Uiso 1 1 calc R
C65 C 0.4240(4) 0.2270(4) 0.2516(3) 0.035(3) Uani 1 1 d G
C66 C 0.4640(6) 0.2323(5) 0.2101(3) 0.055(4) Uani 1 1 d G
H66 H 0.4318 0.2407 0.1814 0.066 Uiso 1 1 calc R
C67 C 0.5519(6) 0.2252(5) 0.2113(4) 0.111(8) Uani 1 1 d G
H67 H 0.5786 0.2287 0.1835 0.134 Uiso 1 1 calc R
C68 C 0.5999(4) 0.2126(5) 0.2541(5) 0.064(5) Uani 1 1 d G
H68 H 0.6587 0.2078 0.2549 0.077 Uiso 1 1 calc R
C69 C 0.5600(6) 0.2072(5) 0.2957(4) 0.118(9) Uani 1 1 d G
H69 H 0.5921 0.1988 0.3243 0.142 Uiso 1 1 calc R
C70 C 0.4720(6) 0.2144(5) 0.2944(3) 0.054(4) Uani 1 1 d G
H70 H 0.4453 0.2108 0.3222 0.064 Uiso 1 1 calc R
C71 C 0.2355(5) 0.1848(4) 0.1944(3) 0.042(3) Uani 1 1 d G
C72 C 0.1962(6) 0.1082(4) 0.1934(3) 0.063(4) Uani 1 1 d G
H72 H 0.2094 0.0870 0.2210 0.076 Uiso 1 1 calc R
C73 C 0.1372(6) 0.0632(4) 0.1512(4) 0.086(6) Uani 1 1 d G
H73 H 0.1109 0.0120 0.1505 0.103 Uiso 1 1 calc R
C74 C 0.1176(7) 0.0949(6) 0.1100(3) 0.078(5) Uani 1 1 d G
H74 H 0.0781 0.0648 0.0818 0.093 Uiso 1 1 calc R
C75 C 0.1569(8) 0.1715(6) 0.1110(3) 0.129(9) Uani 1 1 d G
H75 H 0.1437 0.1927 0.0834 0.154 Uiso 1 1 calc R
C76 C 0.2159(7) 0.2165(4) 0.1532(3) 0.098(7) Uani 1 1 d G
H76 H 0.2422 0.2678 0.1539 0.118 Uiso 1 1 calc R
C81 C 0.4838(7) 1.0033(5) 0.2685(5) 0.051(4) Uani 1 1 d .
H81A H 0.4952 1.0522 0.2584 0.061 Uiso 1 1 calc R
H81B H 0.4709 1.0084 0.3016 0.061 Uiso 1 1 calc R
C82 C 0.2808(6) 0.9525(5) 0.2479(3) 0.044(3) Uani 1 1 d G
C83 C 0.2874(5) 0.9952(5) 0.2936(3) 0.042(3) Uiso 1 1 d G
H83 H 0.3449 1.0204 0.3131 0.050 Uiso 1 1 calc R
C84 C 0.2079(7) 1.0003(6) 0.3102(3) 0.083(5) Uani 1 1 d G
H84 H 0.2123 1.0288 0.3408 0.100 Uiso 1 1 calc R
C85 C 0.1219(6) 0.9627(6) 0.2811(5) 0.095(6) Uani 1 1 d G
H85 H 0.0687 0.9660 0.2922 0.114 Uiso 1 1 calc R
C86 C 0.1153(6) 0.9200(6) 0.2354(5) 0.26(2) Uani 1 1 d G
H86 H 0.0577 0.8948 0.2159 0.312 Uiso 1 1 calc R
C87 C 0.1948(8) 0.9149(5) 0.2188(3) 0.092(6) Uani 1 1 d G
H87 H 0.1904 0.8864 0.1882 0.111 Uiso 1 1 calc R
C89 C 0.3806(7) 0.9627(4) 0.1645(3) 0.059(4) Uani 1 1 d G
C90 C 0.3699(7) 1.0327(4) 0.1588(3) 0.062(4) Uani 1 1 d G
H90 H 0.3642 1.0648 0.1857 0.074 Uiso 1 1 calc R
C91 C 0.3678(7) 1.0546(4) 0.1130(4) 0.085(5) Uani 1 1 d G
H91 H 0.3607 1.1015 0.1092 0.102 Uiso 1 1 calc R
C92 C 0.3763(8) 1.0066(6) 0.0728(3) 0.069(4) Uani 1 1 d G
H92 H 0.3749 1.0213 0.0421 0.083 Uiso 1 1 calc R
C93 C 0.3870(9) 0.9366(5) 0.0785(3) 0.146(10) Uani 1 1 d G
H93 H 0.3927 0.9044 0.0516 0.175 Uiso 1 1 calc R
C94 C 0.3891(8) 0.9146(4) 0.1243(3) 0.074(5) Uani 1 1 d G
H94 H 0.3962 0.8678 0.1281 0.089 Uiso 1 1 calc R
C95 C 0.6225(7) 0.9832(5) 0.2074(3) 0.049(4) Uani 1 1 d G
C96 C 0.6125(8) 1.0426(5) 0.1840(4) 0.111(7) Uani 1 1 d G
H96 H 0.5863 1.0773 0.1981 0.133 Uiso 1 1 calc R
C97 C 0.6417(9) 1.0501(5) 0.1395(4) 0.131(9) Uani 1 1 d G
H97 H 0.6350 1.0898 0.1239 0.157 Uiso 1 1 calc R
C98 C 0.6809(8) 0.9982(6) 0.1184(3) 0.096(7) Uani 1 1 d G
H98 H 0.7004 1.0032 0.0886 0.115 Uiso 1 1 calc R
C99 C 0.6909(7) 0.9388(5) 0.1417(4) 0.111(8) Uani 1 1 d G
H99 H 0.7171 0.9041 0.1276 0.134 Uiso 1 1 calc R
C100 C 0.6617(7) 0.9313(4) 0.1862(4) 0.062(4) Uani 1 1 d G
H100 H 0.6684 0.8916 0.2019 0.074 Uiso 1 1 calc R
C101 C 0.6742(6) 1.0414(5) 0.3140(3) 0.038(3) Uani 1 1 d G
C102 C 0.6563(6) 1.0525(5) 0.3614(4) 0.079(5) Uani 1 1 d G
H102 H 0.5980 1.0298 0.3674 0.095 Uiso 1 1 calc R
C103 C 0.7256(8) 1.0974(6) 0.3998(3) 0.065(4) Uani 1 1 d G
H103 H 0.7137 1.1048 0.4315 0.078 Uiso 1 1 calc R
C104 C 0.8128(7) 1.1313(6) 0.3907(4) 0.103(7) Uani 1 1 d G
H104 H 0.8591 1.1614 0.4164 0.123 Uiso 1 1 calc R
C105 C 0.8306(5) 1.1202(7) 0.3433(5) 0.196(15) Uani 1 1 d G
H105 H 0.8889 1.1429 0.3373 0.235 Uiso 1 1 calc R
C106 C 0.7613(7) 1.0753(7) 0.3050(3) 0.144(10) Uani 1 1 d G
H106 H 0.7732 1.0679 0.2733 0.173 Uiso 1 1 calc R
C120 C 0.0807(9) 0.4063(8) 0.2191(6) 0.063(4) Uani 1 1 d .
C121 C 0.0264(6) 0.4191(5) 0.1706(3) 0.057(4) Uiso 1 1 d G
C122 C 0.0116(6) 0.3668(4) 0.1278(3) 0.074(5) Uani 1 1 d G
H122 H 0.0303 0.3237 0.1289 0.089 Uiso 1 1 calc R
C123 C -0.0312(6) 0.3789(4) 0.0834(3) 0.074(5) Uani 1 1 d G
H123 H -0.0411 0.3439 0.0548 0.089 Uiso 1 1 calc R
C124 C -0.0592(6) 0.4432(5) 0.0817(3) 0.050(4) Uani 1 1 d G
C125 C -0.0444(6) 0.4955(4) 0.1244(4) 0.074(5) Uani 1 1 d G
H125 H -0.0632 0.5386 0.1233 0.088 Uiso 1 1 calc R
C126 C -0.0016(7) 0.4835(4) 0.1689(3) 0.068(5) Uani 1 1 d G
H126 H 0.0083 0.5185 0.1975 0.082 Uiso 1 1 calc R
C127 C -0.0990(9) 0.4541(7) 0.0333(4) 0.048(4) Uani 1 1 d .
H127 H -0.1162 0.4130 0.0076 0.057 Uiso 1 1 calc R
C128 C -0.1126(8) 0.5184(7) 0.0230(5) 0.051(3) Uiso 1 1 d .
H128 H -0.0939 0.5592 0.0489 0.061 Uiso 1 1 calc R
C129 C -0.1543(6) 0.5320(5) -0.0251(2) 0.055(4) Uani 1 1 d G
C130 C -0.1815(6) 0.5966(4) -0.0270(2) 0.053(4) Uani 1 1 d G
H130 H -0.1741 0.6306 0.0018 0.063 Uiso 1 1 calc R
C131 C -0.2198(5) 0.6105(3) -0.0719(3) 0.047(3) Uani 1 1 d G
H131 H -0.2381 0.6538 -0.0731 0.057 Uiso 1 1 calc R
C132 C -0.2309(5) 0.5597(4) -0.1149(2) 0.032(3) Uiso 1 1 d G
C133 C -0.2037(5) 0.4950(4) -0.1130(3) 0.060(4) Uani 1 1 d G
H133 H -0.2110 0.4610 -0.1417 0.072 Uiso 1 1 calc R
C134 C -0.1654(5) 0.4811(4) -0.0681(3) 0.049(4) Uani 1 1 d G
H134 H -0.1471 0.4379 -0.0668 0.058 Uiso 1 1 calc R
C200 C -0.2720(8) 0.5722(6) -0.1625(4) 0.034(3) Uani 1 1 d .
C300 C 0.3878 0.7092 0.1402 0.050(4) Uani 1 1 d .
C301 C 0.3831 0.6616 0.0940 0.050(4) Uani 1 1 d .
C302 C 0.3544 0.6828 0.0498 0.068(5) Uani 1 1 d .
H302 H 0.3403 0.7280 0.0499 0.081 Uiso 1 1 calc R
C303 C 0.3469 0.6363 0.0054 0.060(4) Uani 1 1 d .
H303 H 0.3277 0.6505 -0.0242 0.072 Uiso 1 1 calc R
C304 C 0.3681 0.5687 0.0052 0.049(4) Uani 1 1 d .
C305 C 0.3967 0.5475 0.0494 0.068(5) Uani 1 1 d .
H305 H 0.4108 0.5023 0.0492 0.081 Uiso 1 1 calc R
C306 C 0.4042 0.5939 0.0938 0.050(4) Uani 1 1 d .
H306 H 0.4234 0.5797 0.1234 0.059 Uiso 1 1 calc R
C307 C 0.3612 0.5240 -0.0469 0.050(4) Uani 1 1 d .
H307 H 0.3527 0.5435 -0.0757 0.060 Uiso 1 1 calc R
C308 C 0.3694 0.4504 -0.0462 0.051(4) Uani 1 1 d .
H308 H 0.3651 0.4325 -0.0168 0.062 Uiso 1 1 calc R
C400 C 0.6032 0.7376 0.2156 0.093(6) Uani 1 1 d .
C401 C 0.6167 0.6824 0.1702 0.138(10) Uani 1 1 d .
C403 C 0.6152 0.7125 0.1271 0.083(6) Uani 1 1 d .
H403 H 0.6138 0.7620 0.1278 0.100 Uiso 1 1 calc R
C405 C 0.6157 0.6687 0.0831 0.098(7) Uani 1 1 d .
H405 H 0.6147 0.6888 0.0542 0.117 Uiso 1 1 calc R
C309 C 0.3823 0.4053 -0.0821 0.087(5) Uiso 1 1 d .
C404 C 0.3808 0.4354 -0.1252 0.110(6) Uiso 1 1 d .
H404 H 0.3794 0.4849 -0.1246 0.132 Uiso 1 1 calc R
C402 C 0.6187 0.6085 0.1693 0.120(7) Uiso 1 1 d .
H402 H 0.6197 0.5883 0.1981 0.144 Uiso 1 1 calc R
N120 N 0.1236 0.3985 0.2479 0.053(3) Uani 1 1 d R
N200 N 0.2962 0.4119 0.1985 0.045(3) Uani 1 1 d R
N300 N 0.3922 0.7437 0.1749 0.052(3) Uani 1 1 d R
N400 N 0.5943 0.7782 0.2470 0.060(3) Uani 1 1 d R
P1 P 0.3571 0.4477 0.3371 0.0372(8) Uani 1 1 d R
P2 P 0.1711 0.2506 0.3116 0.0461(9) Uani 1 1 d R
P3 P 0.3146 0.2488 0.2497 0.0383(8) Uani 1 1 d R
P11 P 0.4225 0.7973 0.3186 0.0433(9) Uani 1 1 d R
P12 P 0.3850 0.9353 0.2264 0.0420(9) Uani 1 1 d R
P13 P 0.5850 0.9708 0.2678 0.0437(9) Uani 1 1 d R
Cu1 Cu 0.2001 0.3717 0.3046 0.0420(4) Uani 1 1 d R
Cu2 Cu 0.3407 0.3747 0.2577 0.0353(4) Uani 1 1 d R
Cu3 Cu 0.3839 0.8161 0.2345 0.0429(4) Uani 1 1 d R
Cu4 Cu 0.5543 0.8547 0.2877 0.0449(5) Uani 1 1 d 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
C14 C1 C2 127.4(11) . .
C14 C1 P1 122.8(9) . .
C2 C1 P1 108.9(8) . .
C1 C2 C3 125.9(11) . .
C1 C2 C7 112.5(11) . .
C3 C2 C7 121.6(11) . .
C2 C3 C4 112.8(11) . .
C5 C4 C3 108.6(11) . .
C4 C5 C6 116.4(11) . .
C5 C6 C7 112.9(11) . .
C8 C7 C2 114.6(12) . .
C8 C7 C6 128.3(12) . .
C2 C7 C6 117.0(11) . .
C7 C8 C9 131.6(11) . .
C7 C8 P1 110.8(10) . .
C9 C8 P1 117.0(8) . .
C10 C9 N2 120.0 . .
C10 C9 C8 126.3(7) . .
N2 C9 C8 113.6(7) . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C13 C12 C11 120.0 . .
C12 C13 N2 120.0 . .
C13 N2 C9 120.0 . .
C13 N2 Cu2 119.0(5) . .
C9 N2 Cu2 119.4(4) . .
C1 C14 C15 128.0(9) . .
C1 C14 N1 111.7(9) . .
C15 C14 N1 120.0 . .
C14 C15 C16 120.0 . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 N1 120.0 . .
C18 N1 C14 120.0 . .
C18 N1 Cu1 121.3(6) . .
C14 N1 Cu1 117.3(6) . .
C20 C19 C24 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 P1 122.3(4) . .
C19 C20 P1 117.7(4) . .
C20 C21 C22 120.0 . .
C23 C22 C21 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 P11 120.2(4) . .
C22 C23 P11 119.6(4) . .
C23 C24 C19 120.0 . .
C32 C31 C44 131.0(13) . .
C32 C31 P11 110.6(11) . .
C44 C31 P11 118.4(8) . .
C31 C32 C37 112.9(12) . .
C31 C32 C33 118.9(15) . .
C37 C32 C33 128.1(14) . .
C34 C33 C32 106.0(19) . .
C35 C34 C33 109(2) . .
C34 C35 C36 118(2) . .
C37 C36 C35 105.9(13) . .
C38 C37 C32 114.6(13) . .
C38 C37 C36 129.6(15) . .
C32 C37 C36 115.8(13) . .
C37 C38 C39 128.9(12) . .
C37 C38 P11 112.3(10) . .
C39 C38 P11 118.7(8) . .
C40 C39 N4 120.0 . .
C40 C39 C38 128.8(9) . .
N4 C39 C38 111.2(9) . .
C41 C40 C39 120.0 . .
C40 C41 C42 120.0 . .
C41 C42 C43 120.0 . .
N4 C43 C42 120.0 . .
C43 N4 C39 120.0 . .
C43 N4 Cu4 119.6(7) . .
C39 N4 Cu4 120.0(7) . .
C45 C44 N3 120.0 . .
C45 C44 C31 128.7(9) . .
N3 C44 C31 111.3(9) . .
C46 C45 C44 120.0 . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
N3 C48 C47 120.0 . .
C48 N3 C44 120.0 . .
C48 N3 Cu3 119.3(6) . .
C44 N3 Cu3 119.9(6) . .
P2 C51 P3 109.2(5) . .
C53 C52 C57 120.0 . .
C53 C52 P2 114.3(7) . .
C57 C52 P2 124.6(7) . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C57 120.0 . .
C56 C57 C52 120.0 . .
C60 C59 C64 120.0 . .
C60 C59 P2 122.1(8) . .
C64 C59 P2 117.9(8) . .
C61 C60 C59 120.0 . .
C62 C61 C60 120.0 . .
C61 C62 C63 120.0 . .
C64 C63 C62 120.0 . .
C63 C64 C59 120.0 . .
C66 C65 C70 120.0 . .
C66 C65 P3 117.3(5) . .
C70 C65 P3 122.2(5) . .
C65 C66 C67 120.0 . .
C68 C67 C66 120.0 . .
C67 C68 C69 120.0 . .
C70 C69 C68 120.0 . .
C69 C70 C65 120.0 . .
C72 C71 C76 120.0 . .
C72 C71 P3 122.6(5) . .
C76 C71 P3 117.4(5) . .
C71 C72 C73 120.0 . .
C74 C73 C72 120.0 . .
C73 C74 C75 120.0 . .
C74 C75 C76 120.0 . .
C75 C76 C71 120.0 . .
P13 C81 P12 109.4(5) . .
C83 C82 C87 120.0 . .
C83 C82 P12 121.8(6) . .
C87 C82 P12 117.9(6) . .
C84 C83 C82 120.0 . .
C85 C84 C83 120.0 . .
C84 C85 C86 120.0 . .
C87 C86 C85 120.0 . .
C86 C87 C82 120.0 . .
C90 C89 C94 120.0 . .
C90 C89 P12 119.1(4) . .
C94 C89 P12 120.9(4) . .
C89 C90 C91 120.0 . .
C90 C91 C92 120.0 . .
C93 C92 C91 120.0 . .
C94 C93 C92 120.0 . .
C93 C94 C89 120.0 . .
C96 C95 C100 120.0 . .
C96 C95 P13 121.7(5) . .
C100 C95 P13 118.3(5) . .
C97 C96 C95 120.0 . .
C96 C97 C98 120.0 . .
C99 C98 C97 120.0 . .
C98 C99 C100 120.0 . .
C99 C100 C95 120.0 . .
C102 C101 C106 120.0 . .
C102 C101 P13 117.0(6) . .
C106 C101 P13 122.4(6) . .
C103 C102 C101 120.0 . .
C102 C103 C104 120.0 . .
C105 C104 C103 120.0 . .
C104 C105 C106 120.0 . .
C105 C106 C101 120.0 . .
N120 C120 C121 171.5(13) . .
C122 C121 C126 120.0 . .
C122 C121 C120 118.5(7) . .
C126 C121 C120 121.4(7) . .
C121 C122 C123 120.0 . .
C124 C123 C122 120.0 . .
C123 C124 C125 120.0 . .
C123 C124 C127 116.8(7) . .
C125 C124 C127 123.1(7) . .
C124 C125 C126 120.0 . .
C125 C126 C121 120.0 . .
C128 C127 C124 125.0(12) . .
C127 C128 C129 127.1(12) . .
C130 C129 C134 120.0 . .
C130 C129 C128 119.4(7) . .
C134 C129 C128 120.6(7) . .
C129 C130 C131 120.0 . .
C132 C131 C130 120.0 . .
C131 C132 C133 120.0 . .
C131 C132 C200 121.3(6) . .
C133 C132 C200 118.7(6) . .
C134 C133 C132 120.0 . .
C133 C134 C129 120.0 . .
N200 C200 C132 173.0(12) 2_565 .
N300 C300 C301 178.6 . .
C302 C301 C306 119.995(7) . .
C302 C301 C300 119.546(15) . .
C306 C301 C300 120.426(10) . .
C303 C302 C301 119.997(15) . .
C302 C303 C304 120.012(10) . .
C305 C304 C303 120.001(7) . .
C305 C304 C307 125.128(14) . .
C303 C304 C307 114.808(9) . .
C304 C305 C306 120.002(15) . .
C305 C306 C301 119.994(10) . .
C308 C307 C304 113.311(10) . .
C309 C308 C307 127.214(10) . .
N400 C400 C401 178.0 . .
C403 C401 C402 120.006(8) . .
C403 C401 C400 112.734(16) . .
C402 C401 C400 126.826(10) . .
C401 C403 C405 120.023(16) . .
C309 C405 C403 119.976(10) 2_665 .
C308 C309 C404 111.457(16) . .
C308 C309 C405 127.909(10) . 2_665
C404 C309 C405 120.010(8) . 2_665
C309 C404 C402 120.004(17) . 2_665
C401 C402 C404 119.981(10) . 2_665
C120 N120 Cu1 173.9(8) . .
C200 N200 Cu2 174.0(5) 2_565 .
C300 N300 Cu3 170.2 . .
C400 N400 Cu4 164.4 . .
C1 P1 C20 103.6(4) . .
C1 P1 C8 92.4(5) . .
C20 P1 C8 107.3(4) . .
C1 P1 Cu2 142.7(4) . .
C20 P1 Cu2 111.1(2) . .
C8 P1 Cu2 90.2(4) . .
C1 P1 Cu1 86.1(4) . .
C20 P1 Cu1 114.0(2) . .
C8 P1 Cu1 137.9(3) . .
Cu2 P1 Cu1 67.7 . .
C51 P2 C52 103.8(5) . .
C51 P2 C59 104.8(5) . .
C52 P2 C59 103.6(5) . .
C51 P2 Cu1 112.1(4) . .
C52 P2 Cu1 112.7(3) . .
C59 P2 Cu1 118.4(3) . .
C65 P3 C71 105.4(4) . .
C65 P3 C51 106.0(4) . .
C71 P3 C51 105.5(5) . .
C65 P3 Cu2 109.6(2) . .
C71 P3 Cu2 120.2(3) . .
C51 P3 Cu2 109.3(3) . .
C38 P11 C31 89.3(5) . .
C38 P11 C23 105.9(4) . .
C31 P11 C23 102.1(4) . .
C38 P11 Cu4 90.9(4) . .
C31 P11 Cu4 142.9(3) . .
C23 P11 Cu4 113.5(2) . .
C38 P11 Cu3 139.3(3) . .
C31 P11 Cu3 88.6(4) . .
C23 P11 Cu3 114.2(2) . .
Cu4 P11 Cu3 67.9 . .
C81 P12 C89 108.3(5) . .
C81 P12 C82 105.1(5) . .
C89 P12 C82 104.9(4) . .
C81 P12 Cu3 109.9(3) . .
C89 P12 Cu3 119.6(2) . .
C82 P12 Cu3 108.0(3) . .
C81 P13 C101 103.6(4) . .
C81 P13 C95 107.7(5) . .
C101 P13 C95 105.1(5) . .
C81 P13 Cu4 109.0(4) . .
C101 P13 Cu4 112.5(3) . .
C95 P13 Cu4 117.9(3) . .
N1 Cu1 N120 104.8(3) . .
N1 Cu1 P2 108.8(3) . .
N120 Cu1 P2 118.1 . .
N1 Cu1 P1 81.9(3) . .
N120 Cu1 P1 120.5 . .
P2 Cu1 P1 114.6 . .
N1 Cu1 Cu2 137.3(3) . .
N120 Cu1 Cu2 93.7 . .
P2 Cu1 Cu2 95.0 . .
P1 Cu1 Cu2 55.8 . .
N200 Cu2 N2 105.6(2) . .
N200 Cu2 P3 116.1 . .
N2 Cu2 P3 105.43(19) . .
N200 Cu2 P1 119.1 . .
N2 Cu2 P1 81.9(2) . .
P3 Cu2 P1 119.6 . .
N200 Cu2 Cu1 99.2 . .
N2 Cu2 Cu1 138.1(2) . .
P3 Cu2 Cu1 92.9 . .
P1 Cu2 Cu1 56.5 . .
N300 Cu3 N3 98.4(3) . .
N300 Cu3 P12 119.3 . .
N3 Cu3 P12 106.46(19) . .
N300 Cu3 P11 122.7 . .
N3 Cu3 P11 82.3(3) . .
P12 Cu3 P11 115.1 . .
N300 Cu3 Cu4 102.1 . .
N3 Cu3 Cu4 137.0(3) . .
P12 Cu3 Cu4 95.8 . .
P11 Cu3 Cu4 54.8 . .
N400 Cu4 N4 105.4(3) . .
N400 Cu4 P13 116.9 . .
N4 Cu4 P13 108.8(3) . .
N400 Cu4 P11 111.3 . .
N4 Cu4 P11 83.4(3) . .
P13 Cu4 P11 123.8 . .
N400 Cu4 Cu3 95.1 . .
N4 Cu4 Cu3 140.2(3) . .
P13 Cu4 Cu3 90.7 . .
P11 Cu4 Cu3 57.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C14 1.367(13) .
C1 C2 1.427(16) .
C1 P1 1.815(12) .
C2 C3 1.498(15) .
C2 C7 1.552(16) .
C3 C4 1.525(17) .
C4 C5 1.507(18) .
C5 C6 1.533(17) .
C6 C7 1.592(16) .
C7 C8 1.319(16) .
C8 C9 1.443(14) .
C8 P1 1.856(12) .
C9 C10 1.3900 .
C9 N2 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 N2 1.3900 .
N2 Cu2 2.030(6) .
C14 C15 1.3900 .
C14 N1 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 N1 1.3900 .
N1 Cu1 2.027(7) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 P1 1.835(5) .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C23 P11 1.832(5) .
C31 C32 1.368(17) .
C31 C44 1.493(16) .
C31 P11 1.828(14) .
C32 C37 1.49(2) .
C32 C33 1.589(19) .
C33 C34 1.51(3) .
C34 C35 1.24(3) .
C35 C36 1.76(2) .
C36 C37 1.514(19) .
C37 C38 1.304(16) .
C38 C39 1.483(14) .
C38 P11 1.823(11) .
C39 C40 1.3900 .
C39 N4 1.3900 .
C40 C41 1.3900 .
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 N4 1.3900 .
N4 Cu4 2.076(8) .
C44 C45 1.3900 .
C44 N3 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 N3 1.3900 .
N3 Cu3 2.062(8) .
C51 P2 1.816(10) .
C51 P3 1.863(11) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C52 P2 1.874(9) .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
C59 C60 1.3900 .
C59 C64 1.3900 .
C59 P2 1.899(8) .
C60 C61 1.3900 .
C61 C62 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C65 C66 1.3900 .
C65 C70 1.3900 .
C65 P3 1.831(6) .
C66 C67 1.3900 .
C67 C68 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C71 P3 1.862(6) .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C81 P13 1.820(10) .
C81 P12 1.828(10) .
C82 C83 1.3900 .
C82 C87 1.3900 .
C82 P12 1.882(7) .
C83 C84 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
C86 C87 1.3900 .
C89 C90 1.3900 .
C89 C94 1.3900 .
C89 P12 1.858(7) .
C90 C91 1.3900 .
C91 C92 1.3900 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C95 C96 1.3900 .
C95 C100 1.3900 .
C95 P13 1.881(7) .
C96 C97 1.3900 .
C97 C98 1.3900 .
C98 C99 1.3900 .
C99 C100 1.3900 .
C101 C102 1.3900 .
C101 C106 1.3900 .
C101 P13 1.827(7) .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C120 N120 1.013(13) .
C120 C121 1.565(14) .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C124 C127 1.461(12) .
C125 C126 1.3900 .
C127 C128 1.335(15) .
C128 C129 1.482(14) .
C129 C130 1.3900 .
C129 C134 1.3900 .
C130 C131 1.3900 .
C131 C132 1.3900 .
C132 C133 1.3900 .
C132 C200 1.461(12) .
C133 C134 1.3900 .
C200 N200 1.122(11) 2_565
C300 N300 1.0747 .
C300 C301 1.4499(2) .
C301 C302 1.3901(2) .
C301 C306 1.3902(3) .
C302 C303 1.3898(2) .
C303 C304 1.3899(3) .
C304 C305 1.3899(2) .
C304 C307 1.5560(2) .
C305 C306 1.3901(2) .
C307 C308 1.4189(4) .
C308 C309 1.30008(19) .
C400 N400 1.1328 .
C400 C401 1.6045(2) .
C401 C403 1.3896(2) .
C401 C402 1.3901(4) .
C403 C405 1.3901(2) .
C405 C309 1.3900(4) 2_665
C309 C404 1.3899(2) .
C309 C405 1.3900(4) 2_665
C404 C402 1.3902(2) 2_665
C402 C404 1.3902(2) 2_665
N120 Cu1 2.0295 .
N200 C200 1.122(11) 2_565
N200 Cu2 1.9729 .
N300 Cu3 2.0503 .
N400 Cu4 1.9968 .
P1 Cu2 2.3908 .
P1 Cu1 2.4112 .
P2 Cu1 2.2260 .
P3 Cu2 2.2545 .
P11 Cu4 2.3547 .
P11 Cu3 2.4247 .
P12 Cu3 2.2666 .
P13 Cu4 2.2521 .
Cu1 Cu2 2.6761 .
Cu3 Cu4 2.6696 .
