#------------------------------------------------------------------------------
#$Date: 2019-05-13 10:49:06 +0300 (Mon, 13 May 2019) $
#$Revision: 215051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/18/1541892.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_1541892
loop_
_publ_author_name
'Liu, Liu'
'Ruiz, David A.'
'Dahcheh, Fatme'
'Bertrand, Guy'
'Suter, Riccardo'
'Tondreau, Aaron M.'
'Grützmacher, Hansjörg'
_publ_section_title
;
 Isolation of Au-, Co-η1PCO and Cu-η2PCO complexes, conversion of an
 Ir--η1PCO complex into a dimetalladiphosphene, and an interaction-free
 PCO anion
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2335
_journal_paper_doi               10.1039/C5SC04504E
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C96 H86 B2 Cu2 F30 N2 O2 P2'
_chemical_formula_weight         2080.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-31 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.104(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7657(13)
_cell_length_b                   16.5433(13)
_cell_length_c                   21.4790(13)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.27
_cell_volume                     9090.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91304
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+9.4327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                6701
_reflns_number_total             8353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04504e2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1541885--1541894.cif.

2019-04-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C384 H344 B8 Cu8 F120 N8 O8 P8'
_cod_original_formula_weight         8321.23
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1541892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu01 Cu 0.492635(11) 0.688242(17) 0.654810(13) 0.01436(9) Uani 1 1 d .
P002 P 0.5000 0.63063(5) 0.7500 0.01215(18) Uani 1 2 d S
P003 P 0.5000 0.45834(5) 0.7500 0.0167(2) Uani 1 2 d S
F004 F 0.38742(6) 0.34811(9) 0.81132(7) 0.0241(3) Uani 1 1 d .
F005 F 0.41487(5) 0.58075(9) 0.84925(7) 0.0250(3) Uani 1 1 d .
F006 F 0.27978(5) 0.41055(8) 0.60793(7) 0.0239(3) Uani 1 1 d .
F007 F 0.33510(6) 0.66494(8) 0.70733(7) 0.0255(3) Uani 1 1 d .
F008 F 0.38040(6) 0.44261(9) 0.60006(7) 0.0245(3) Uani 1 1 d .
F009 F 0.20777(6) 0.48464(10) 0.51401(7) 0.0297(4) Uani 1 1 d .
F00A F 0.42448(6) 0.20797(9) 0.78477(8) 0.0297(4) Uani 1 1 d .
F00B F 0.27023(6) 0.41802(10) 0.73825(8) 0.0310(4) Uani 1 1 d .
O00C O 0.40681(6) 0.55258(9) 0.72569(8) 0.0145(4) Uani 1 1 d .
F00D F 0.43451(7) 0.17812(9) 0.66435(9) 0.0374(4) Uani 1 1 d .
F00E F 0.19923(6) 0.64933(10) 0.51214(8) 0.0356(4) Uani 1 1 d .
F00F F 0.37793(6) 0.58774(11) 0.95114(7) 0.0376(4) Uani 1 1 d .
F00G F 0.23684(6) 0.41942(10) 0.84387(9) 0.0385(4) Uani 1 1 d .
F00H F 0.41009(7) 0.29655(10) 0.57159(8) 0.0366(4) Uani 1 1 d .
F00I F 0.28990(7) 0.50602(11) 0.95163(8) 0.0385(4) Uani 1 1 d .
F00J F 0.26376(6) 0.73753(9) 0.61059(8) 0.0347(4) Uani 1 1 d .
N00K N 0.48183(7) 0.80792(11) 0.55414(9) 0.0136(4) Uani 1 1 d .
C00L C 0.47657(8) 0.73255(14) 0.56857(11) 0.0134(5) Uani 1 1 d .
C00M C 0.56050(9) 0.88114(15) 0.61830(12) 0.0174(5) Uani 1 1 d .
C00N C 0.58111(10) 0.94728(15) 0.65816(12) 0.0206(6) Uani 1 1 d .
H00N H 0.6168 0.9574 0.6692 0.025 Uiso 1 1 calc R
C00O C 0.45429(9) 0.68474(14) 0.50603(12) 0.0162(5) Uani 1 1 d .
C00P C 0.37998(9) 0.40275(14) 0.70606(11) 0.0147(5) Uani 1 1 d .
C00Q C 0.54983(10) 0.99791(15) 0.68151(12) 0.0220(6) Uani 1 1 d .
H00Q H 0.5641 1.0433 0.7058 0.026 Uiso 1 1 calc R
C00R C 0.49697(10) 0.98112(15) 0.66866(11) 0.0201(6) Uani 1 1 d .
H00R H 0.4764 1.0142 0.6862 0.024 Uiso 1 1 calc R
C00S C 0.36929(9) 0.54154(15) 0.84384(12) 0.0182(5) Uani 1 1 d .
C00T C 0.50626(9) 0.86934(14) 0.60226(11) 0.0149(5) Uani 1 1 d .
C00U C 0.59770(10) 0.82214(15) 0.60048(13) 0.0208(6) Uani 1 1 d .
H00U H 0.5768 0.7849 0.5675 0.025 Uiso 1 1 calc R
C00V C 0.47414(9) 0.91531(14) 0.62978(11) 0.0162(5) Uani 1 1 d .
C00W C 0.34392(9) 0.49951(14) 0.78761(12) 0.0165(5) Uani 1 1 d .
C00X C 0.46238(10) 0.83008(14) 0.48158(11) 0.0169(5) Uani 1 1 d .
C00Y C 0.27831(9) 0.49227(15) 0.61125(12) 0.0182(5) Uani 1 1 d .
C00Z C 0.39271(9) 0.33950(15) 0.75092(12) 0.0168(5) Uani 1 1 d .
C010 C 0.41154(9) 0.26545(15) 0.73816(13) 0.0209(6) Uani 1 1 d .
C011 C 0.24008(9) 0.52923(16) 0.56164(12) 0.0215(6) Uani 1 1 d .
C012 C 0.23560(10) 0.61198(17) 0.56097(12) 0.0236(6) Uani 1 1 d .
C013 C 0.38850(9) 0.38478(15) 0.64652(12) 0.0181(5) Uani 1 1 d .
C014 C 0.45563(9) 0.54245(14) 0.73839(11) 0.0136(5) Uani 1 1 d .
C015 C 0.50159(10) 0.63628(15) 0.49780(12) 0.0190(5) Uani 1 1 d .
H01A H 0.5294 0.6741 0.4983 0.023 Uiso 1 1 calc R
H01B H 0.5143 0.6010 0.5352 0.023 Uiso 1 1 calc R
C016 C 0.42479(10) 0.90121(15) 0.47008(12) 0.0225(6) Uani 1 1 d .
H01C H 0.3953 0.8875 0.4848 0.034 Uiso 1 1 calc R
H01D H 0.4131 0.9136 0.4244 0.034 Uiso 1 1 calc R
H01E H 0.4423 0.9474 0.4938 0.034 Uiso 1 1 calc R
C017 C 0.43526(10) 0.75070(15) 0.45315(12) 0.0208(6) Uani 1 1 d .
H01F H 0.4444 0.7361 0.4141 0.025 Uiso 1 1 calc R
H01G H 0.3976 0.7566 0.4420 0.025 Uiso 1 1 calc R
C018 C 0.31346(9) 0.53355(14) 0.66146(12) 0.0153(5) Uani 1 1 d .
C019 C 0.28063(10) 0.46048(16) 0.84450(14) 0.0250(6) Uani 1 1 d .
C01A C 0.30550(9) 0.61707(15) 0.65951(12) 0.0190(5) Uani 1 1 d .
C01B C 0.50825(11) 0.85220(16) 0.45671(12) 0.0239(6) Uani 1 1 d .
H01H H 0.5260 0.8984 0.4801 0.036 Uiso 1 1 calc R
H01I H 0.4957 0.8648 0.4111 0.036 Uiso 1 1 calc R
H01J H 0.5320 0.8074 0.4632 0.036 Uiso 1 1 calc R
C01C C 0.41717(10) 0.25043(15) 0.67789(13) 0.0237(6) Uani 1 1 d .
C01D C 0.41761(10) 0.89263(15) 0.62308(12) 0.0198(5) Uani 1 1 d .
H01K H 0.4051 0.8581 0.5845 0.024 Uiso 1 1 calc R
C01E C 0.29872(10) 0.46047(15) 0.79086(13) 0.0215(6) Uani 1 1 d .
C01F C 0.62573(11) 0.77232(17) 0.66101(14) 0.0292(6) Uani 1 1 d .
H01L H 0.6469 0.8074 0.6939 0.044 Uiso 1 1 calc R
H01M H 0.6476 0.7325 0.6495 0.044 Uiso 1 1 calc R
H01N H 0.6003 0.7459 0.6775 0.044 Uiso 1 1 calc R
C01G C 0.30719(11) 0.50364(17) 0.89877(13) 0.0262(6) Uani 1 1 d .
C01H C 0.26824(10) 0.65627(16) 0.61036(13) 0.0239(6) Uani 1 1 d .
C01I C 0.63757(11) 0.86347(18) 0.57208(15) 0.0326(7) Uani 1 1 d .
H01O H 0.6195 0.8962 0.5355 0.049 Uiso 1 1 calc R
H01P H 0.6577 0.8231 0.5582 0.049 Uiso 1 1 calc R
H01Q H 0.6604 0.8969 0.6048 0.049 Uiso 1 1 calc R
C01J C 0.41097(10) 0.62668(16) 0.51114(13) 0.0234(6) Uani 1 1 d .
H01R H 0.3963 0.6011 0.4691 0.028 Uiso 1 1 calc R
H01S H 0.4267 0.5845 0.5420 0.028 Uiso 1 1 calc R
C01K C 0.40516(10) 0.31064(16) 0.63123(13) 0.0227(6) Uani 1 1 d .
C01L C 0.35162(10) 0.54494(16) 0.89847(12) 0.0241(6) Uani 1 1 d .
C01M C 0.41467(11) 0.84358(17) 0.68248(13) 0.0260(6) Uani 1 1 d .
H01T H 0.4357 0.7958 0.6862 0.039 Uiso 1 1 calc R
H01U H 0.3790 0.8285 0.6773 0.039 Uiso 1 1 calc R
H01V H 0.4274 0.8758 0.7211 0.039 Uiso 1 1 calc R
C01N C 0.38161(10) 0.96565(17) 0.61391(14) 0.0295(6) Uani 1 1 d .
H01W H 0.3912 0.9981 0.6527 0.044 Uiso 1 1 calc R
H01X H 0.3461 0.9478 0.6055 0.044 Uiso 1 1 calc R
H01Y H 0.3848 0.9972 0.5778 0.044 Uiso 1 1 calc R
C01O C 0.49083(11) 0.58527(17) 0.43628(13) 0.0288(6) Uani 1 1 d .
H01Z H 0.4798 0.6197 0.3987 0.043 Uiso 1 1 calc R
H H 0.4638 0.5468 0.4354 0.043 Uiso 1 1 calc R
HA H 0.5221 0.5572 0.4359 0.043 Uiso 1 1 calc R
C01P C 0.36674(11) 0.66411(19) 0.53185(16) 0.0349(7) Uani 1 1 d .
H01 H 0.3496 0.7044 0.5007 0.052 Uiso 1 1 calc R
HB H 0.3805 0.6888 0.5739 0.052 Uiso 1 1 calc R
HC H 0.3421 0.6229 0.5341 0.052 Uiso 1 1 calc R
B01Q B 0.36079(10) 0.49290(16) 0.72055(13) 0.0152(6) Uani 1 1 d .
C01R C 0.27967(12) 0.18480(19) 0.64326(18) 0.0404(8) Uani 1 1 d .
C01S C 0.26999(12) 0.2350(2) 0.68971(19) 0.0442(9) Uani 1 1 d .
H0AA H 0.2546 0.2852 0.6774 0.053 Uiso 1 1 calc R
C01T C 0.30333(12) 0.1108(2) 0.6633(2) 0.0475(9) Uani 1 1 d .
H1AA H 0.3105 0.0766 0.6327 0.057 Uiso 1 1 calc R
C01U C 0.31636(13) 0.0868(2) 0.7271(2) 0.0540(10) Uani 1 1 d .
H2AA H 0.3320 0.0367 0.7392 0.065 Uiso 1 1 calc R
C01V C 0.30646(14) 0.1364(2) 0.7732(2) 0.0571(10) Uani 1 1 d .
H3AA H 0.3153 0.1203 0.8166 0.068 Uiso 1 1 calc R
C01W C 0.28291(14) 0.2118(2) 0.7542(2) 0.0545(10) Uani 1 1 d .
H4AA H 0.2760 0.2461 0.7851 0.065 Uiso 1 1 calc R
C01X C 0.26540(17) 0.2089(2) 0.5740(2) 0.0613(11) Uani 1 1 d .
H5AA H 0.2296 0.1946 0.5531 0.092 Uiso 1 1 calc R
HD H 0.2876 0.1814 0.5530 0.092 Uiso 1 1 calc R
HE H 0.2697 0.2662 0.5710 0.092 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'
B B 0.0013 0.0007 '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
C00L Cu01 P002 172.09(7) . .
C014 P002 C014 75.99(14) . 2_656
C014 P002 Cu01 109.63(7) . .
C014 P002 Cu01 110.08(7) 2_656 .
C014 P002 Cu01 110.08(7) . 2_656
C014 P002 Cu01 109.63(7) 2_656 2_656
Cu01 P002 Cu01 128.94(4) . 2_656
C014 P003 C014 78.63(15) . 2_656
C014 O00C B01Q 132.59(19) . .
C00L N00K C00T 123.72(19) . .
C00L N00K C00X 116.23(19) . .
C00T N00K C00X 120.01(18) . .
N00K C00L C00O 109.2(2) . .
N00K C00L Cu01 125.88(17) . .
C00O C00L Cu01 124.89(16) . .
C00N C00M C00T 116.9(2) . .
C00N C00M C00U 119.1(2) . .
C00T C00M C00U 123.7(2) . .
C00Q C00N C00M 121.7(2) . .
C00Q C00N H00N 119.2 . .
C00M C00N H00N 119.2 . .
C00L C00O C01J 111.7(2) . .
C00L C00O C017 103.90(19) . .
C01J C00O C017 113.6(2) . .
C00L C00O C015 104.36(18) . .
C01J C00O C015 110.1(2) . .
C017 C00O C015 112.6(2) . .
C00Z C00P C013 113.6(2) . .
C00Z C00P B01Q 125.3(2) . .
C013 C00P B01Q 120.9(2) . .
C00N C00Q C00R 119.9(2) . .
C00N C00Q H00Q 120.0 . .
C00R C00Q H00Q 120.0 . .
C00Q C00R C00V 121.0(2) . .
C00Q C00R H00R 119.5 . .
C00V C00R H00R 119.5 . .
F005 C00S C00W 120.8(2) . .
F005 C00S C01L 115.4(2) . .
C00W C00S C01L 123.7(2) . .
C00V C00T C00M 122.6(2) . .
C00V C00T N00K 118.3(2) . .
C00M C00T N00K 119.1(2) . .
C00M C00U C01F 108.9(2) . .
C00M C00U C01I 113.4(2) . .
C01F C00U C01I 110.6(2) . .
C00M C00U H00U 107.9 . .
C01F C00U H00U 107.9 . .
C01I C00U H00U 107.9 . .
C00R C00V C00T 117.4(2) . .
C00R C00V C01D 119.7(2) . .
C00T C00V C01D 122.8(2) . .
C00S C00W C01E 113.6(2) . .
C00S C00W B01Q 127.6(2) . .
C01E C00W B01Q 118.9(2) . .
C016 C00X C01B 108.7(2) . .
C016 C00X N00K 111.11(19) . .
C01B C00X N00K 110.26(19) . .
C016 C00X C017 112.6(2) . .
C01B C00X C017 113.7(2) . .
N00K C00X C017 100.30(18) . .
F006 C00Y C011 115.3(2) . .
F006 C00Y C018 120.6(2) . .
C011 C00Y C018 124.1(2) . .
F004 C00Z C010 115.5(2) . .
F004 C00Z C00P 120.7(2) . .
C010 C00Z C00P 123.8(2) . .
F00A C010 C01C 119.8(2) . .
F00A C010 C00Z 120.4(2) . .
C01C C010 C00Z 119.7(2) . .
F009 C011 C012 120.2(2) . .
F009 C011 C00Y 120.4(2) . .
C012 C011 C00Y 119.4(2) . .
F00E C012 C01H 120.3(2) . .
F00E C012 C011 120.3(2) . .
C01H C012 C011 119.4(2) . .
F008 C013 C01K 116.5(2) . .
F008 C013 C00P 119.4(2) . .
C01K C013 C00P 124.0(2) . .
O00C C014 P003 136.92(18) . .
O00C C014 P002 120.38(17) . .
P003 C014 P002 102.69(11) . .
C01O C015 C00O 115.6(2) . .
C01O C015 H01A 108.4 . .
C00O C015 H01A 108.4 . .
C01O C015 H01B 108.4 . .
C00O C015 H01B 108.4 . .
H01A C015 H01B 107.4 . .
C00X C016 H01C 109.5 . .
C00X C016 H01D 109.5 . .
H01C C016 H01D 109.5 . .
C00X C016 H01E 109.5 . .
H01C C016 H01E 109.5 . .
H01D C016 H01E 109.5 . .
C00X C017 C00O 107.19(19) . .
C00X C017 H01F 110.3 . .
C00O C017 H01F 110.3 . .
C00X C017 H01G 110.3 . .
C00O C017 H01G 110.3 . .
H01F C017 H01G 108.5 . .
C00Y C018 C01A 113.7(2) . .
C00Y C018 B01Q 126.2(2) . .
C01A C018 B01Q 120.1(2) . .
F00G C019 C01G 120.0(2) . .
F00G C019 C01E 120.6(2) . .
C01G C019 C01E 119.3(2) . .
F007 C01A C01H 115.8(2) . .
F007 C01A C018 120.4(2) . .
C01H C01A C018 123.8(2) . .
C00X C01B H01H 109.5 . .
C00X C01B H01I 109.5 . .
H01H C01B H01I 109.5 . .
C00X C01B H01J 109.5 . .
H01H C01B H01J 109.5 . .
H01I C01B H01J 109.5 . .
F00D C01C C010 120.4(2) . .
F00D C01C C01K 120.4(2) . .
C010 C01C C01K 119.2(2) . .
C01N C01D C00V 113.0(2) . .
C01N C01D C01M 110.0(2) . .
C00V C01D C01M 110.1(2) . .
C01N C01D H01K 107.9 . .
C00V C01D H01K 107.9 . .
C01M C01D H01K 107.9 . .
F00B C01E C019 116.6(2) . .
F00B C01E C00W 118.8(2) . .
C019 C01E C00W 124.6(2) . .
C00U C01F H01L 109.5 . .
C00U C01F H01M 109.5 . .
H01L C01F H01M 109.5 . .
C00U C01F H01N 109.5 . .
H01L C01F H01N 109.5 . .
H01M C01F H01N 109.5 . .
F00I C01G C01L 120.1(2) . .
F00I C01G C019 120.7(2) . .
C01L C01G C019 119.2(2) . .
F00J C01H C012 119.9(2) . .
F00J C01H C01A 120.6(2) . .
C012 C01H C01A 119.5(2) . .
C00U C01I H01O 109.5 . .
C00U C01I H01P 109.5 . .
H01O C01I H01P 109.5 . .
C00U C01I H01Q 109.5 . .
H01O C01I H01Q 109.5 . .
H01P C01I H01Q 109.5 . .
C01P C01J C00O 116.0(2) . .
C01P C01J H01R 108.3 . .
C00O C01J H01R 108.3 . .
C01P C01J H01S 108.3 . .
C00O C01J H01S 108.3 . .
H01R C01J H01S 107.4 . .
F00H C01K C013 120.7(2) . .
F00H C01K C01C 119.9(2) . .
C013 C01K C01C 119.4(2) . .
F00F C01L C01G 119.9(2) . .
F00F C01L C00S 120.5(2) . .
C01G C01L C00S 119.6(2) . .
C01D C01M H01T 109.5 . .
C01D C01M H01U 109.5 . .
H01T C01M H01U 109.5 . .
C01D C01M H01V 109.5 . .
H01T C01M H01V 109.5 . .
H01U C01M H01V 109.5 . .
C01D C01N H01W 109.5 . .
C01D C01N H01X 109.5 . .
H01W C01N H01X 109.5 . .
C01D C01N H01Y 109.5 . .
H01W C01N H01Y 109.5 . .
H01X C01N H01Y 109.5 . .
C015 C01O H01Z 109.5 . .
C015 C01O H 109.5 . .
H01Z C01O H 109.5 . .
C015 C01O HA 109.5 . .
H01Z C01O HA 109.5 . .
H C01O HA 109.5 . .
C01J C01P H01 109.5 . .
C01J C01P HB 109.5 . .
H01 C01P HB 109.5 . .
C01J C01P HC 109.5 . .
H01 C01P HC 109.5 . .
HB C01P HC 109.5 . .
O00C B01Q C00W 108.23(19) . .
O00C B01Q C00P 107.78(18) . .
C00W B01Q C00P 114.3(2) . .
O00C B01Q C018 102.04(18) . .
C00W B01Q C018 107.57(19) . .
C00P B01Q C018 116.0(2) . .
C01S C01R C01T 118.2(3) . .
C01S C01R C01X 121.2(3) . .
C01T C01R C01X 120.7(3) . .
C01R C01S C01W 120.9(3) . .
C01R C01S H0AA 119.6 . .
C01W C01S H0AA 119.6 . .
C01U C01T C01R 121.7(3) . .
C01U C01T H1AA 119.2 . .
C01R C01T H1AA 119.2 . .
C01T C01U C01V 120.1(4) . .
C01T C01U H2AA 119.9 . .
C01V C01U H2AA 119.9 . .
C01U C01V C01W 119.3(4) . .
C01U C01V H3AA 120.4 . .
C01W C01V H3AA 120.4 . .
C01S C01W C01V 119.8(4) . .
C01S C01W H4AA 120.1 . .
C01V C01W H4AA 120.1 . .
C01R C01X H5AA 109.5 . .
C01R C01X HD 109.5 . .
H5AA C01X HD 109.5 . .
C01R C01X HE 109.5 . .
H5AA C01X HE 109.5 . .
HD C01X HE 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 C00L 1.919(2) .
Cu01 P002 2.2115(5) .
P002 C014 1.851(2) .
P002 C014 1.851(2) 2_656
P002 Cu01 2.2115(5) 2_656
P003 C014 1.798(2) .
P003 C014 1.798(2) 2_656
F004 C00Z 1.353(3) .
F005 C00S 1.356(3) .
F006 C00Y 1.355(3) .
F007 C01A 1.353(3) .
F008 C013 1.353(3) .
F009 C011 1.348(3) .
F00A C010 1.350(3) .
F00B C01E 1.358(3) .
O00C C014 1.265(3) .
O00C B01Q 1.557(3) .
F00D C01C 1.345(3) .
F00E C012 1.352(3) .
F00F C01L 1.345(3) .
F00G C019 1.351(3) .
F00H C01K 1.346(3) .
F00I C01G 1.347(3) .
F00J C01H 1.350(3) .
N00K C00L 1.303(3) .
N00K C00T 1.460(3) .
N00K C00X 1.535(3) .
C00L C00O 1.521(3) .
C00M C00N 1.399(3) .
C00M C00T 1.404(3) .
C00M C00U 1.521(4) .
C00N C00Q 1.379(4) .
C00N H00N 0.9300 .
C00O C01J 1.534(3) .
C00O C017 1.549(3) .
C00O C015 1.552(3) .
C00P C00Z 1.395(3) .
C00P C013 1.396(3) .
C00P B01Q 1.637(4) .
C00Q C00R 1.387(4) .
C00Q H00Q 0.9300 .
C00R C00V 1.398(3) .
C00R H00R 0.9300 .
C00S C00W 1.386(3) .
C00S C01L 1.389(4) .
C00T C00V 1.402(3) .
C00U C01F 1.536(4) .
C00U C01I 1.537(4) .
C00U H00U 0.9800 .
C00V C01D 1.524(3) .
C00W C01E 1.391(3) .
C00W B01Q 1.635(4) .
C00X C016 1.520(3) .
C00X C01B 1.521(4) .
C00X C017 1.537(3) .
C00Y C011 1.384(3) .
C00Y C018 1.385(3) .
C00Z C010 1.383(3) .
C010 C01C 1.369(4) .
C011 C012 1.374(4) .
C012 C01H 1.371(4) .
C013 C01K 1.377(4) .
C015 C01O 1.522(4) .
C015 H01A 0.9700 .
C015 H01B 0.9700 .
C016 H01C 0.9600 .
C016 H01D 0.9600 .
C016 H01E 0.9600 .
C017 H01F 0.9700 .
C017 H01G 0.9700 .
C018 C01A 1.397(3) .
C018 B01Q 1.650(3) .
C019 C01G 1.374(4) .
C019 C01E 1.375(4) .
C01A C01H 1.382(4) .
C01B H01H 0.9600 .
C01B H01I 0.9600 .
C01B H01J 0.9600 .
C01C C01K 1.382(4) .
C01D C01N 1.522(4) .
C01D C01M 1.534(4) .
C01D H01K 0.9800 .
C01F H01L 0.9600 .
C01F H01M 0.9600 .
C01F H01N 0.9600 .
C01G C01L 1.373(4) .
C01I H01O 0.9600 .
C01I H01P 0.9600 .
C01I H01Q 0.9600 .
C01J C01P 1.514(4) .
C01J H01R 0.9700 .
C01J H01S 0.9700 .
C01M H01T 0.9600 .
C01M H01U 0.9600 .
C01M H01V 0.9600 .
C01N H01W 0.9600 .
C01N H01X 0.9600 .
C01N H01Y 0.9600 .
C01O H01Z 0.9600 .
C01O H 0.9600 .
C01O HA 0.9600 .
C01P H01 0.9600 .
C01P HB 0.9600 .
C01P HC 0.9600 .
C01R C01S 1.380(5) .
C01R C01T 1.387(5) .
C01R C01X 1.477(5) .
C01S C01W 1.381(5) .
C01S H0AA 0.9300 .
C01T C01U 1.370(5) .
C01T H1AA 0.9300 .
C01U C01V 1.370(6) .
C01U H2AA 0.9300 .
C01V C01W 1.403(6) .
C01V H3AA 0.9300 .
C01W H4AA 0.9300 .
C01X H5AA 0.9600 .
C01X HD 0.9600 .
C01X HE 0.9600 .
