#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:23:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179479 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/76/4337620.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_4337620
loop_
_publ_author_name
'Xin, Xue-Lian'
'Chen, Min'
'Ai, Yu-Bo'
'Yang, Feng-Lei'
'Li, Xiu-Ling'
'Li, Fuyou'
_publ_section_title
;
 Aggregation-induced emissive copper(i) complexes for living cell imaging.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2922
_journal_page_last               2931
_journal_paper_doi               10.1021/ic402685u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C88 H84 Br4 Cl10 Cu2 N4 O8 P4'
_chemical_formula_weight         2250.69
_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                94.6960(10)
_cell_angle_beta                 92.2540(10)
_cell_angle_gamma                90.6990(10)
_cell_formula_units_Z            2
_cell_length_a                   15.7167(6)
_cell_length_b                   16.1174(6)
_cell_length_c                   19.3925(7)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.43
_cell_volume                     4891.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.461
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         17019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0652
_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)+(0.0896P)²+8.4904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                10254
_reflns_number_total             17019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402685u_si_005.cif
_cod_data_source_block           Cu-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337620
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
Cu1 Cu 0.57070(4) 0.72416(4) 0.81346(4) 0.0459(2) Uani 1 1 d .
Cu2 Cu 0.98899(4) 0.74946(4) 0.32847(4) 0.04544(19) Uani 1 1 d .
P1 P 0.58372(10) 0.58670(9) 0.80186(8) 0.0444(4) Uani 1 1 d .
P2 P 0.59483(11) 0.81053(10) 0.91158(8) 0.0515(4) Uani 1 1 d .
P3 P 1.11020(9) 0.70714(9) 0.37510(7) 0.0408(3) Uani 1 1 d .
P4 P 0.95767(10) 0.88188(9) 0.30580(8) 0.0429(4) Uani 1 1 d .
Cl1 Cl 0.71124(16) 0.38880(14) 0.05420(18) 0.1083(9) Uani 1 1 d .
Cl2 Cl 0.71974(11) 1.01240(11) 0.49017(8) 0.0620(4) Uani 1 1 d .
O1 O 0.6845(10) 0.3579(12) 0.1038(12) 0.404(17) Uani 1 1 d .
O2 O 0.6949(9) 0.3445(7) -0.0146(10) 0.305(10) Uani 1 1 d .
O3 O 0.6768(5) 0.4649(4) 0.0450(3) 0.122(2) Uani 1 1 d .
O4 O 0.7974(5) 0.3909(6) 0.0548(4) 0.148(3) Uani 1 1 d .
O5 O 0.7920(5) 0.9653(7) 0.4999(4) 0.171(4) Uani 1 1 d .
O6 O 0.7099(6) 1.0619(4) 0.5512(3) 0.148(3) Uani 1 1 d .
O7 O 0.6492(5) 0.9609(5) 0.4801(4) 0.140(3) Uani 1 1 d .
O8 O 0.7309(4) 1.0597(4) 0.4328(3) 0.0933(17) Uani 1 1 d .
C1 C 0.5595(3) 0.5350(2) 0.71597(17) 0.0497(15) Uani 1 1 d G
C2 C 0.5023(3) 0.5732(2) 0.6726(2) 0.077(2) Uani 1 1 d G
H2A H 0.4808 0.6252 0.6865 0.092 Uiso 1 1 calc R
C3 C 0.4771(3) 0.5336(3) 0.6086(2) 0.097(3) Uani 1 1 d G
H3A H 0.4388 0.5591 0.5796 0.117 Uiso 1 1 calc R
C4 C 0.5091(3) 0.4559(3) 0.58787(18) 0.085(2) Uani 1 1 d G
H4A H 0.4922 0.4294 0.5450 0.103 Uiso 1 1 calc R
C5 C 0.5663(3) 0.4178(2) 0.6312(2) 0.072(2) Uani 1 1 d G
H5A H 0.5878 0.3658 0.6174 0.086 Uiso 1 1 calc R
C6 C 0.5915(3) 0.4573(2) 0.6953(2) 0.0573(16) Uani 1 1 d G
H6A H 0.6298 0.4318 0.7243 0.069 Uiso 1 1 calc R
C7 C 0.6938(2) 0.5592(2) 0.8209(2) 0.0475(14) Uani 1 1 d G
C8 C 0.7536(3) 0.5692(3) 0.77116(18) 0.0595(17) Uani 1 1 d G
H8A H 0.7364 0.5848 0.7277 0.071 Uiso 1 1 calc R
C9 C 0.8393(2) 0.5557(3) 0.7863(3) 0.074(2) Uani 1 1 d G
H9A H 0.8793 0.5624 0.7531 0.089 Uiso 1 1 calc R
C10 C 0.8651(2) 0.5323(3) 0.8512(3) 0.084(2) Uani 1 1 d G
H10A H 0.9224 0.5233 0.8614 0.101 Uiso 1 1 calc R
C11 C 0.8053(3) 0.5223(3) 0.9009(2) 0.078(2) Uani 1 1 d G
H11A H 0.8226 0.5066 0.9443 0.093 Uiso 1 1 calc R
C12 C 0.7197(3) 0.5358(3) 0.88576(19) 0.0622(17) Uani 1 1 d G
H12A H 0.6796 0.5291 0.9190 0.075 Uiso 1 1 calc R
C13 C 0.7040(2) 0.8245(3) 0.9451(2) 0.0526(15) Uani 1 1 d G
C14 C 0.7276(3) 0.8912(3) 0.9923(2) 0.0649(18) Uani 1 1 d G
H14A H 0.6877 0.9307 1.0059 0.078 Uiso 1 1 calc R
C15 C 0.8109(4) 0.8987(3) 1.0191(2) 0.091(3) Uani 1 1 d G
H15A H 0.8267 0.9433 1.0507 0.110 Uiso 1 1 calc R
C16 C 0.8706(3) 0.8396(4) 0.9988(3) 0.101(3) Uani 1 1 d G
H16A H 0.9264 0.8447 1.0168 0.121 Uiso 1 1 calc R
C17 C 0.8470(3) 0.7730(4) 0.9516(3) 0.101(3) Uani 1 1 d G
H17A H 0.8870 0.7334 0.9380 0.121 Uiso 1 1 calc R
C18 C 0.7637(3) 0.7654(3) 0.9247(2) 0.072(2) Uani 1 1 d G
H18A H 0.7480 0.7208 0.8932 0.086 Uiso 1 1 calc R
C19 C 0.5645(3) 0.9173(2) 0.8903(2) 0.0594(17) Uani 1 1 d G
C20 C 0.4818(3) 0.9453(3) 0.8979(2) 0.078(2) Uani 1 1 d G
H20A H 0.4430 0.9145 0.9207 0.094 Uiso 1 1 calc R
C21 C 0.4573(3) 1.0194(3) 0.8716(3) 0.084(2) Uani 1 1 d G
H21A H 0.4020 1.0381 0.8767 0.101 Uiso 1 1 calc R
C22 C 0.5153(4) 1.0655(3) 0.8375(3) 0.099(3) Uani 1 1 d G
H22A H 0.4989 1.1151 0.8199 0.118 Uiso 1 1 calc R
C23 C 0.5980(4) 1.0375(3) 0.8299(3) 0.095(3) Uani 1 1 d G
H23A H 0.6369 1.0684 0.8071 0.114 Uiso 1 1 calc R
C24 C 0.6226(3) 0.9635(3) 0.8562(3) 0.072(2) Uani 1 1 d G
H24A H 0.6779 0.9447 0.8511 0.086 Uiso 1 1 calc R
C25 C 0.7174(4) 0.7888(4) 0.7279(3) 0.0547(16) Uani 1 1 d .
H25A H 0.7528 0.7505 0.7476 0.066 Uiso 1 1 calc R
C26 C 0.7524(4) 0.8446(5) 0.6857(4) 0.0641(18) Uani 1 1 d .
C27 C 0.7041(5) 0.9024(4) 0.6568(4) 0.0684(19) Uani 1 1 d .
H27A H 0.7281 0.9407 0.6295 0.082 Uiso 1 1 calc R
C28 C 0.6171(4) 0.9029(4) 0.6690(3) 0.0528(15) Uani 1 1 d .
C29 C 0.5589(5) 0.9619(4) 0.6415(3) 0.0641(18) Uani 1 1 d .
H29A H 0.5793 1.0016 0.6137 0.077 Uiso 1 1 calc R
C30 C 0.4759(5) 0.9605(4) 0.6554(3) 0.0621(18) Uani 1 1 d .
H30A H 0.4397 0.9983 0.6360 0.074 Uiso 1 1 calc R
C31 C 0.4420(4) 0.9023(4) 0.6990(3) 0.0498(15) Uani 1 1 d .
C32 C 0.3566(4) 0.9012(4) 0.7162(3) 0.0603(17) Uani 1 1 d .
H32A H 0.3183 0.9384 0.6986 0.072 Uiso 1 1 calc R
C33 C 0.3305(4) 0.8440(4) 0.7598(4) 0.0602(17) Uani 1 1 d .
C34 C 0.3875(4) 0.7880(4) 0.7851(3) 0.0554(16) Uani 1 1 d .
H34A H 0.3681 0.7500 0.8147 0.066 Uiso 1 1 calc R
C35 C 0.4961(4) 0.8432(3) 0.7266(3) 0.0410(13) Uani 1 1 d .
C36 C 0.5843(4) 0.8435(3) 0.7114(3) 0.0440(13) Uani 1 1 d .
C37 C 0.5201(4) 0.5278(3) 0.8582(3) 0.0517(15) Uani 1 1 d .
H37A H 0.5332 0.5500 0.9055 0.062 Uiso 1 1 calc R
H37B H 0.4607 0.5396 0.8481 0.062 Uiso 1 1 calc R
C38 C 0.5282(4) 0.4339(3) 0.8560(3) 0.0480(14) Uani 1 1 d .
H38A H 0.5031 0.4087 0.8127 0.058 Uiso 1 1 calc R
H38B H 0.5880 0.4196 0.8583 0.058 Uiso 1 1 calc R
C39 C 0.4842(4) 0.4002(4) 0.9156(3) 0.0572(16) Uani 1 1 d .
H39A H 0.5071 0.4293 0.9581 0.069 Uiso 1 1 calc R
H39B H 0.4243 0.4135 0.9114 0.069 Uiso 1 1 calc R
C40 C 0.4911(4) 0.3092(4) 0.9221(3) 0.0605(17) Uani 1 1 d .
H40A H 0.5506 0.2946 0.9272 0.073 Uiso 1 1 calc R
H40B H 0.4670 0.2787 0.8805 0.073 Uiso 1 1 calc R
C41 C 0.4427(5) 0.2849(5) 0.9860(5) 0.086(2) Uani 1 1 d .
H41A H 0.4536 0.3277 1.0236 0.103 Uiso 1 1 calc R
H41B H 0.3821 0.2844 0.9744 0.103 Uiso 1 1 calc R
C42 C 0.5352(5) 0.7956(4) 0.9890(3) 0.0661(18) Uani 1 1 d .
H42A H 0.5493 0.8399 1.0247 0.079 Uiso 1 1 calc R
H42B H 0.4745 0.7971 0.9780 0.079 Uiso 1 1 calc R
C43 C 1.1178(3) 0.59800(19) 0.3927(2) 0.0485(14) Uani 1 1 d G
C44 C 1.0438(2) 0.5500(3) 0.3936(3) 0.078(2) Uani 1 1 d G
H44A H 0.9911 0.5736 0.3852 0.093 Uiso 1 1 calc R
C45 C 1.0487(3) 0.4667(3) 0.4069(3) 0.106(3) Uani 1 1 d G
H45A H 0.9992 0.4346 0.4074 0.128 Uiso 1 1 calc R
C46 C 1.1275(4) 0.4314(2) 0.4193(3) 0.103(3) Uani 1 1 d G
H46A H 1.1307 0.3757 0.4282 0.123 Uiso 1 1 calc R
C47 C 1.2014(3) 0.4794(3) 0.4185(3) 0.095(3) Uani 1 1 d G
H47A H 1.2542 0.4558 0.4268 0.114 Uiso 1 1 calc R
C48 C 1.1966(2) 0.5627(3) 0.4052(3) 0.073(2) Uani 1 1 d G
H48A H 1.2461 0.5948 0.4046 0.088 Uiso 1 1 calc R
C49 C 1.1980(2) 0.7202(2) 0.31745(17) 0.0427(13) Uani 1 1 d G
C50 C 1.1948(2) 0.6722(2) 0.2545(2) 0.0533(15) Uani 1 1 d G
H50A H 1.1531 0.6309 0.2454 0.064 Uiso 1 1 calc R
C51 C 1.2538(3) 0.6860(3) 0.20497(16) 0.0663(19) Uani 1 1 d G
H51A H 1.2517 0.6539 0.1628 0.080 Uiso 1 1 calc R
C52 C 1.3161(3) 0.7478(3) 0.2185(2) 0.070(2) Uani 1 1 d G
H52A H 1.3556 0.7571 0.1853 0.084 Uiso 1 1 calc R
C53 C 1.3194(2) 0.7958(3) 0.2814(2) 0.0695(19) Uani 1 1 d G
H53A H 1.3610 0.8372 0.2905 0.083 Uiso 1 1 calc R
C54 C 1.2603(3) 0.7820(2) 0.33093(17) 0.0559(16) Uani 1 1 d G
H54A H 1.2625 0.8141 0.3731 0.067 Uiso 1 1 calc R
C55 C 1.0169(3) 0.9294(3) 0.2397(2) 0.0501(15) Uani 1 1 d G
C56 C 1.1021(3) 0.9081(3) 0.2350(3) 0.086(3) Uani 1 1 d G
H56A H 1.1251 0.8688 0.2626 0.103 Uiso 1 1 calc R
C57 C 1.1529(3) 0.9457(4) 0.1891(3) 0.128(4) Uani 1 1 d G
H57A H 1.2099 0.9315 0.1859 0.154 Uiso 1 1 calc R
C58 C 1.1186(4) 1.0045(4) 0.1478(3) 0.113(3) Uani 1 1 d G
H58A H 1.1526 1.0297 0.1171 0.135 Uiso 1 1 calc R
C59 C 1.0334(4) 1.0258(3) 0.1525(3) 0.086(2) Uani 1 1 d G
H59A H 1.0104 1.0651 0.1249 0.103 Uiso 1 1 calc R
C60 C 0.9826(3) 0.9882(3) 0.1985(2) 0.0655(18) Uani 1 1 d G
H60A H 0.9256 1.0024 0.2016 0.079 Uiso 1 1 calc R
C61 C 0.8473(2) 0.8767(3) 0.2738(2) 0.0534(16) Uani 1 1 d G
C62 C 0.8278(3) 0.8481(3) 0.2054(2) 0.0700(19) Uani 1 1 d G
H62A H 0.8708 0.8425 0.1738 0.084 Uiso 1 1 calc R
C63 C 0.7441(4) 0.8278(3) 0.1842(3) 0.098(3) Uani 1 1 d G
H63A H 0.7310 0.8086 0.1384 0.117 Uiso 1 1 calc R
C64 C 0.6799(3) 0.8361(3) 0.2314(4) 0.108(4) Uani 1 1 d G
H64A H 0.6238 0.8226 0.2173 0.130 Uiso 1 1 calc R
C65 C 0.6994(3) 0.8648(3) 0.2999(3) 0.092(3) Uani 1 1 d G
H65A H 0.6564 0.8703 0.3315 0.110 Uiso 1 1 calc R
C66 C 0.7831(3) 0.8850(3) 0.3210(2) 0.0648(18) Uani 1 1 d G
H66A H 0.7961 0.9042 0.3668 0.078 Uiso 1 1 calc R
C67 C 0.9812(5) 0.6723(4) 0.1778(4) 0.074(2) Uani 1 1 d .
H67A H 1.0361 0.6934 0.1742 0.089 Uiso 1 1 calc R
C68 C 0.9393(7) 0.6306(5) 0.1193(4) 0.091(3) Uani 1 1 d .
C69 C 0.8594(8) 0.6026(6) 0.1218(5) 0.110(4) Uani 1 1 d .
H69A H 0.8315 0.5769 0.0824 0.132 Uiso 1 1 calc R
C70 C 0.8175(6) 0.6125(5) 0.1852(6) 0.094(3) Uani 1 1 d .
C71 C 0.8626(5) 0.6534(4) 0.2418(4) 0.069(2) Uani 1 1 d .
C72 C 0.8233(4) 0.6681(4) 0.3070(4) 0.0661(19) Uani 1 1 d .
C73 C 0.7384(5) 0.6425(5) 0.3144(6) 0.089(3) Uani 1 1 d .
C74 C 0.7023(6) 0.6601(6) 0.3774(7) 0.098(3) Uani 1 1 d .
H74A H 0.6463 0.6443 0.3840 0.117 Uiso 1 1 calc R
C75 C 0.7499(5) 0.7010(5) 0.4298(5) 0.084(2) Uani 1 1 d .
C76 C 0.8336(4) 0.7227(4) 0.4203(4) 0.0651(18) Uani 1 1 d .
H76A H 0.8656 0.7489 0.4574 0.078 Uiso 1 1 calc R
C79 C 0.9633(4) 0.9613(3) 0.3793(3) 0.0490(14) Uani 1 1 d .
H79A H 0.9311 0.9405 0.4160 0.059 Uiso 1 1 calc R
H79B H 1.0222 0.9665 0.3960 0.059 Uiso 1 1 calc R
C80 C 0.9320(4) 1.0480(3) 0.3680(3) 0.0465(14) Uani 1 1 d .
H80A H 0.9627 1.0696 0.3307 0.056 Uiso 1 1 calc R
H80B H 0.8721 1.0447 0.3540 0.056 Uiso 1 1 calc R
C81 C 0.9440(4) 1.1076(4) 0.4323(3) 0.0491(14) Uani 1 1 d .
H81A H 1.0041 1.1115 0.4458 0.059 Uiso 1 1 calc R
H81B H 0.9142 1.0855 0.4698 0.059 Uiso 1 1 calc R
C82 C 0.9116(4) 1.1941(4) 0.4219(3) 0.0537(15) Uani 1 1 d .
H82A H 0.8520 1.1899 0.4070 0.064 Uiso 1 1 calc R
H82B H 0.9425 1.2167 0.3852 0.064 Uiso 1 1 calc R
C83 C 1.1426(4) 0.7624(4) 0.4583(3) 0.0469(14) Uani 1 1 d .
H83A H 1.1985 0.7442 0.4729 0.056 Uiso 1 1 calc R
H83B H 1.1462 0.8217 0.4531 0.056 Uiso 1 1 calc R
C84 C 1.0789(4) 0.7462(4) 0.5134(3) 0.0579(16) Uani 1 1 d .
H84A H 1.0217 0.7502 0.4935 0.070 Uiso 1 1 calc R
H84B H 1.0860 0.6898 0.5265 0.070 Uiso 1 1 calc R
N1 N 0.6355(3) 0.7880(3) 0.7413(2) 0.0440(11) Uani 1 1 d .
Br1 Br 0.86990(5) 0.83802(8) 0.67045(6) 0.1128(4) Uani 1 1 d .
Br2 Br 0.21675(5) 0.84072(7) 0.78552(7) 0.1191(4) Uani 1 1 d .
N2 N 0.4683(3) 0.7862(3) 0.7689(2) 0.0444(11) Uani 1 1 d .
Br3 Br 0.70319(6) 0.72544(7) 0.51695(6) 0.1180(4) Uani 1 1 d .
N3 N 0.8697(3) 0.7076(3) 0.3605(3) 0.0583(14) Uani 1 1 d .
Br4 Br 1.00168(10) 0.61914(8) 0.03726(5) 0.1446(6) Uani 1 1 d .
N4 N 0.9441(4) 0.6818(3) 0.2375(3) 0.0599(14) Uani 1 1 d .
Cl4 Cl 0.50175(19) 0.80561(17) 0.40263(15) 0.1193(9) Uani 1 1 d .
Cl3 Cl 0.4642(3) 0.75714(19) 0.53747(18) 0.1563(13) Uani 1 1 d .
Cl8 Cl 0.2832(2) 0.8776(2) 0.0255(3) 0.1854(17) Uani 1 1 d .
Cl6 Cl 0.0728(2) 0.5688(3) 0.7703(3) 0.1807(16) Uani 1 1 d .
Cl5 Cl 0.0136(2) 0.7346(3) 0.7957(3) 0.1901(18) Uani 1 1 d .
Cl7 Cl 0.1115(3) 0.8589(3) -0.0262(3) 0.2066(19) Uani 1 1 d .
C01 C 0.4912(7) 0.8379(5) 0.4889(5) 0.106(3) Uani 1 1 d .
H01A H 0.4477 0.8800 0.4928 0.127 Uiso 1 1 calc R
H01B H 0.5445 0.8632 0.5075 0.127 Uiso 1 1 calc R
C78 C 0.6952(7) 0.6001(7) 0.2536(9) 0.129(5) Uani 1 1 d .
H78A H 0.6388 0.5833 0.2569 0.155 Uiso 1 1 calc R
C77 C 0.7307(8) 0.5846(7) 0.1956(8) 0.125(5) Uani 1 1 d .
H77A H 0.7003 0.5549 0.1593 0.150 Uiso 1 1 calc R
C02 C 0.0713(10) 0.6641(10) 0.8292(8) 0.194(8) Uani 1 1 d .
H02A H 0.0485 0.6513 0.8729 0.232 Uiso 1 1 calc R
H02B H 0.1290 0.6854 0.8382 0.232 Uiso 1 1 calc R
C03 C 0.1963(9) 0.8158(8) 0.0059(12) 0.228(10) Uani 1 1 d .
H03A H 0.2125 0.7707 -0.0269 0.274 Uiso 1 1 calc R
H03B H 0.1808 0.7911 0.0478 0.274 Uiso 1 1 calc R
Cl10 Cl 0.7052(3) 0.3168(3) 0.3798(3) 0.214(2) Uani 1 1 d .
Cl9 Cl 0.8060(4) 0.4627(3) 0.3981(3) 0.225(2) Uani 1 1 d .
C04 C 0.7460(14) 0.3813(11) 0.3221(13) 0.306(16) Uani 1 1 d .
H04A H 0.7020 0.4079 0.2956 0.367 Uiso 1 1 calc R
H04B H 0.7857 0.3534 0.2914 0.367 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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
N1 Cu1 N2 80.28(18) . .
N1 Cu1 P1 114.77(13) . .
N2 Cu1 P1 123.02(13) . .
N1 Cu1 P2 101.13(14) . .
N2 Cu1 P2 99.20(14) . .
P1 Cu1 P2 127.30(6) . .
N4 Cu2 N3 79.9(2) . .
N4 Cu2 P3 116.10(15) . .
N3 Cu2 P3 121.37(14) . .
N4 Cu2 P4 101.79(14) . .
N3 Cu2 P4 100.79(14) . .
P3 Cu2 P4 126.29(6) . .
C7 P1 C1 104.0(2) . .
C7 P1 C37 105.4(2) . .
C1 P1 C37 103.3(3) . .
C7 P1 Cu1 109.82(15) . .
C1 P1 Cu1 116.78(14) . .
C37 P1 Cu1 116.2(2) . .
C13 P2 C42 103.4(3) . .
C13 P2 C19 103.3(2) . .
C42 P2 C19 103.1(3) . .
C13 P2 Cu1 117.67(16) . .
C42 P2 Cu1 120.2(2) . .
C19 P2 Cu1 107.08(16) . .
C43 P3 C83 103.1(2) . .
C43 P3 C49 102.77(19) . .
C83 P3 C49 106.3(2) . .
C43 P3 Cu2 118.02(15) . .
C83 P3 Cu2 114.63(19) . .
C49 P3 Cu2 110.75(14) . .
C61 P4 C55 105.8(2) . .
C61 P4 C79 106.4(2) . .
C55 P4 C79 103.5(3) . .
C61 P4 Cu2 104.83(15) . .
C55 P4 Cu2 118.25(15) . .
C79 P4 Cu2 117.05(19) . .
O1 Cl1 O4 112.4(10) . .
O1 Cl1 O3 112.7(8) . .
O4 Cl1 O3 112.4(6) . .
O1 Cl1 O2 118.0(14) . .
O4 Cl1 O2 98.6(7) . .
O3 Cl1 O2 101.6(6) . .
O7 Cl2 O6 107.4(5) . .
O7 Cl2 O5 109.8(6) . .
O6 Cl2 O5 106.9(6) . .
O7 Cl2 O8 111.4(4) . .
O6 Cl2 O8 112.5(4) . .
O5 Cl2 O8 108.7(4) . .
C2 C1 C6 120.0 . .
C2 C1 P1 117.7(2) . .
C6 C1 P1 122.1(2) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C5 C6 C1 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 P1 118.6(2) . .
C12 C7 P1 121.1(2) . .
C7 C8 C9 120.0 . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C11 C12 C7 120.0 . .
C14 C13 C18 120.0 . .
C14 C13 P2 121.1(3) . .
C18 C13 P2 118.8(3) . .
C13 C14 C15 120.0 . .
C16 C15 C14 120.0 . .
C17 C16 C15 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C13 120.0 . .
C20 C19 C24 120.0 . .
C20 C19 P2 121.1(3) . .
C24 C19 P2 118.1(3) . .
C19 C20 C21 120.0 . .
C20 C21 C22 120.0 . .
C23 C22 C21 120.0 . .
C24 C23 C22 120.0 . .
C23 C24 C19 120.0 . .
N1 C25 C26 122.4(6) . .
C27 C26 C25 121.2(6) . .
C27 C26 Br1 120.9(5) . .
C25 C26 Br1 117.9(5) . .
C26 C27 C28 118.0(6) . .
C27 C28 C36 118.5(6) . .
C27 C28 C29 123.3(6) . .
C36 C28 C29 118.2(6) . .
C30 C29 C28 121.1(6) . .
C29 C30 C31 121.6(6) . .
C32 C31 C35 117.7(5) . .
C32 C31 C30 122.9(6) . .
C35 C31 C30 119.4(6) . .
C33 C32 C31 118.5(6) . .
C32 C33 C34 120.4(6) . .
C32 C33 Br2 120.2(5) . .
C34 C33 Br2 119.3(5) . .
N2 C34 C33 122.8(6) . .
N2 C35 C31 122.7(5) . .
N2 C35 C36 117.8(5) . .
C31 C35 C36 119.4(5) . .
N1 C36 C28 121.7(5) . .
N1 C36 C35 118.0(5) . .
C28 C36 C35 120.2(5) . .
C38 C37 P1 119.7(4) . .
C39 C38 C37 110.7(5) . .
C40 C39 C38 116.5(5) . .
C39 C40 C41 109.9(6) . .
C42 C41 C40 115.5(6) 2_667 .
C41 C42 P2 108.8(5) 2_667 .
C44 C43 C48 120.0 . .
C44 C43 P3 119.4(3) . .
C48 C43 P3 120.6(3) . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C43 120.0 . .
C50 C49 C54 120.0 . .
C50 C49 P3 117.1(2) . .
C54 C49 P3 122.4(2) . .
C49 C50 C51 120.0 . .
C50 C51 C52 120.0 . .
C53 C52 C51 120.0 . .
C52 C53 C54 120.0 . .
C53 C54 C49 120.0 . .
C56 C55 C60 120.0 . .
C56 C55 P4 116.6(2) . .
C60 C55 P4 123.3(2) . .
C57 C56 C55 120.0 . .
C56 C57 C58 120.0 . .
C57 C58 C59 120.0 . .
C60 C59 C58 120.0 . .
C59 C60 C55 120.0 . .
C62 C61 C66 120.0 . .
C62 C61 P4 119.7(3) . .
C66 C61 P4 119.0(3) . .
C61 C62 C63 120.0 . .
C64 C63 C62 120.0 . .
C63 C64 C65 120.0 . .
C66 C65 C64 120.0 . .
C65 C66 C61 120.0 . .
N4 C67 C68 121.1(9) . .
C69 C68 C67 121.0(9) . .
C69 C68 Br4 122.5(7) . .
C67 C68 Br4 116.4(8) . .
C68 C69 C70 119.2(8) . .
C71 C70 C69 117.2(9) . .
C71 C70 C77 117.7(10) . .
C69 C70 C77 125.1(10) . .
N4 C71 C70 122.2(9) . .
N4 C71 C72 117.4(6) . .
C70 C71 C72 120.3(8) . .
N3 C72 C73 121.4(8) . .
N3 C72 C71 118.3(6) . .
C73 C72 C71 120.3(8) . .
C74 C73 C72 118.4(8) . .
C74 C73 C78 125.1(10) . .
C72 C73 C78 116.5(11) . .
C75 C74 C73 118.8(8) . .
C74 C75 C76 120.4(9) . .
C74 C75 Br3 120.1(7) . .
C76 C75 Br3 119.4(7) . .
N3 C76 C75 122.2(8) . .
C80 C79 P4 118.5(4) . .
C81 C80 C79 112.5(5) . .
C80 C81 C82 112.9(5) . .
C81 C82 C84 113.4(5) . 2_776
C84 C83 P3 110.8(4) . .
C82 C84 C83 113.9(5) 2_776 .
C25 N1 C36 118.2(5) . .
C25 N1 Cu1 129.9(4) . .
C36 N1 Cu1 111.4(4) . .
C34 N2 C35 117.9(5) . .
C34 N2 Cu1 129.7(4) . .
C35 N2 Cu1 111.2(4) . .
C76 N3 C72 118.7(6) . .
C76 N3 Cu2 129.4(5) . .
C72 N3 Cu2 111.4(5) . .
C67 N4 C71 119.2(6) . .
C67 N4 Cu2 127.9(5) . .
C71 N4 Cu2 112.5(5) . .
Cl4 C01 Cl3 112.5(5) . .
C77 C78 C73 123.5(11) . .
C78 C77 C70 121.5(10) . .
Cl5 C02 Cl6 110.8(7) . .
Cl7 C03 Cl8 117.5(9) . .
Cl10 C04 Cl9 94.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.092(4) .
Cu1 N2 2.099(5) .
Cu1 P1 2.2212(16) .
Cu1 P2 2.2800(19) .
Cu2 N4 2.090(5) .
Cu2 N3 2.119(6) .
Cu2 P3 2.2159(16) .
Cu2 P4 2.2700(15) .
P1 C7 1.823(3) .
P1 C1 1.824(3) .
P1 C37 1.824(6) .
P2 C13 1.816(4) .
P2 C42 1.832(6) .
P2 C19 1.866(4) .
P3 C43 1.824(3) .
P3 C83 1.829(6) .
P3 C49 1.831(3) .
P4 C61 1.818(4) .
P4 C55 1.825(3) .
P4 C79 1.834(6) .
Cl1 O1 1.206(11) .
Cl1 O4 1.353(7) .
Cl1 O3 1.370(6) .
Cl1 O2 1.473(14) .
Cl2 O7 1.376(6) .
Cl2 O6 1.387(6) .
Cl2 O5 1.389(7) .
Cl2 O8 1.414(5) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C25 N1 1.324(7) .
C25 C26 1.388(8) .
C26 C27 1.353(9) .
C26 Br1 1.884(6) .
C27 C28 1.396(9) .
C28 C36 1.418(8) .
C28 C29 1.447(9) .
C29 C30 1.342(9) .
C30 C31 1.425(8) .
C31 C32 1.396(9) .
C31 C35 1.409(7) .
C32 C33 1.370(9) .
C33 C34 1.385(8) .
C33 Br2 1.876(6) .
C34 N2 1.320(7) .
C35 N2 1.359(7) .
C35 C36 1.429(8) .
C36 N1 1.360(7) .
C37 C38 1.517(8) .
C38 C39 1.504(8) .
C39 C40 1.488(8) .
C40 C41 1.555(9) .
C41 C42 1.462(9) 2_667
C42 C41 1.462(9) 2_667
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C67 N4 1.316(9) .
C67 C68 1.406(11) .
C68 C69 1.334(14) .
C68 Br4 1.898(10) .
C69 C70 1.416(14) .
C70 C71 1.396(10) .
C70 C77 1.458(15) .
C71 N4 1.363(9) .
C71 C72 1.433(11) .
C72 N3 1.354(8) .
C72 C73 1.408(11) .
C73 C74 1.378(13) .
C73 C78 1.453(15) .
C74 C75 1.358(13) .
C75 C76 1.379(10) .
C75 Br3 1.884(9) .
C76 N3 1.316(8) .
C79 C80 1.517(8) .
C80 C81 1.515(8) .
C81 C82 1.515(8) .
C82 C84 1.518(8) 2_776
C83 C84 1.528(8) .
C84 C82 1.518(8) 2_776
Cl4 C01 1.726(10) .
Cl3 C01 1.726(9) .
Cl8 C03 1.693(14) .
Cl6 C02 1.838(17) .
Cl5 C02 1.623(14) .
Cl7 C03 1.636(14) .
C78 C77 1.283(16) .
Cl10 C04 1.724(18) .
Cl9 C04 2.08(2) .
