#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:52:06 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179940 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023508.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_7023508
loop_
_publ_author_name
'Bozic-Weber, Biljana'
'Brauchli, Sven Y.'
'Constable, Edwin C.'
'Fürer, Sebastian O'
'Housecroft, Catherine E.'
'Malzner, Frederik J.'
'Wright, Iain A.'
'Zampese, Jennifer A.'
_publ_section_title
;
 Improving the photoresponse of copper(I) dyes in dye-sensitized solar
 cells by tuning ancillary and anchoring ligand modules.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12293
_journal_page_last               12308
_journal_paper_doi               10.1039/c3dt51416a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C60 H60 Br4 Cu N4), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C124 H130 Br8 Cu2 F12 N8 O P2'
_chemical_formula_weight         2804.61
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.893(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5265(7)
_cell_length_b                   23.9138(9)
_cell_length_c                   17.7749(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.77
_cell_measurement_theta_min      3.31
_cell_volume                     5986.6(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46225
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.138
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0736P)²+5.8219P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8760
_reflns_number_total             10612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt51416a.txt
_cod_data_source_block           fjm13
_cod_database_code               7023508
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.73680(3) 0.69204(2) 0.16661(3) 0.02448(12) Uani 1 1 d . . . . .
Br1 Br 1.41231(3) 0.88412(2) 0.58389(2) 0.03649(11) Uani 1 1 d . . . . .
Br2 Br 1.03036(3) 0.45081(2) 0.74574(2) 0.04038(11) Uani 1 1 d . . . . .
Br3 Br 0.42325(3) 0.46679(2) -0.42225(3) 0.04299(12) Uani 1 1 d . . . . .
Br4 Br 0.19487(3) 0.94525(2) -0.26896(3) 0.05198(14) Uani 1 1 d . . . . .
N1 N 0.8542(2) 0.73674(11) 0.24160(16) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.78581(19) 0.64000(11) 0.26601(16) 0.0220(6) Uani 1 1 d . . . . .
N3 N 0.7021(2) 0.66458(11) 0.04734(16) 0.0222(6) Uani 1 1 d . . . . .
N4 N 0.60116(19) 0.72163(11) 0.11155(16) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.8077(9) 0.8978(4) 0.2378(6) 0.066(3) Uani 0.594(11) 1 d . . P A 1
H1A H 0.8514 0.8780 0.2876 0.100 Uiso 0.594(11) 1 calc R U P A 1
H1B H 0.7621 0.9193 0.2509 0.100 Uiso 0.594(11) 1 calc R U P A 1
H1C H 0.8438 0.9232 0.2187 0.100 Uiso 0.594(11) 1 calc R U P A 1
C2 C 0.7238(9) 0.9020(5) 0.0908(5) 0.067(3) Uani 0.594(11) 1 d D . P A 1
H2A H 0.7323 0.9401 0.1132 0.101 Uiso 0.594(11) 1 calc R U P A 1
H2B H 0.6572 0.8964 0.0523 0.101 Uiso 0.594(11) 1 calc R U P A 1
H2C H 0.7642 0.8966 0.0613 0.101 Uiso 0.594(11) 1 calc R U P A 1
C3 C 0.7546(7) 0.8554(4) 0.1696(5) 0.042(2) Uani 0.594(11) 1 d D . P A 1
H3A H 0.7003 0.8360 0.1749 0.050 Uiso 0.594(11) 1 calc R U P A 1
C1' C 0.7538(10) 0.8744(5) 0.2321(8) 0.046(3) Uani 0.406(11) 1 d . . P A 2
H1'1 H 0.7018 0.8471 0.2147 0.069 Uiso 0.406(11) 1 calc R U P A 2
H1'2 H 0.7292 0.9116 0.2352 0.069 Uiso 0.406(11) 1 calc R U P A 2
H1'3 H 0.8026 0.8639 0.2867 0.069 Uiso 0.406(11) 1 calc R U P A 2
C2' C 0.6828(8) 0.8808(6) 0.0908(9) 0.056(4) Uani 0.406(11) 1 d D . P A 2
H2'1 H 0.6513 0.8443 0.0812 0.084 Uiso 0.406(11) 1 calc R U P A 2
H2'2 H 0.6866 0.8934 0.0398 0.084 Uiso 0.406(11) 1 calc R U P A 2
H2'3 H 0.6463 0.9079 0.1069 0.084 Uiso 0.406(11) 1 calc R U P A 2
C3' C 0.7966(8) 0.8750(4) 0.1697(6) 0.029(3) Uani 0.406(11) 1 d D . P A 2
H3'A H 0.8421 0.9060 0.1747 0.035 Uiso 0.406(11) 1 calc R U P A 2
C4 C 0.8215(3) 0.81715(15) 0.1490(2) 0.0315(8) Uani 0.594(11) 1 d . . P A 1
H4A H 0.7831 0.7908 0.1046 0.038 Uiso 0.594(11) 1 calc R U P A 1
H4B H 0.8594 0.8402 0.1278 0.038 Uiso 0.594(11) 1 calc R U P A 1
C4' C 0.8215(3) 0.81715(15) 0.1490(2) 0.0315(8) Uani 0.406(11) 1 d . . P A 2
H4'A H 0.7621 0.7955 0.1206 0.038 Uiso 0.406(11) 1 calc R U P A 2
H4'B H 0.8512 0.8212 0.1098 0.038 Uiso 0.406(11) 1 calc R U P A 2
C5 C 0.8879(3) 0.78432(14) 0.2238(2) 0.0261(7) Uani 1 1 d . . . . .
C6 C 0.9777(3) 0.80448(14) 0.2737(2) 0.0269(7) Uani 1 1 d . . . . .
H6A H 1.0001 0.8375 0.2581 0.032 Uiso 1 1 calc R U . . .
C7 C 1.0356(2) 0.77660(14) 0.3468(2) 0.0245(7) Uani 1 1 d . . . . .
C8 C 0.9995(2) 0.72737(13) 0.36503(19) 0.0225(7) Uani 1 1 d . . . . .
H8A H 1.0364 0.7066 0.4135 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9098(2) 0.70915(13) 0.31207(19) 0.0225(7) Uani 1 1 d . . . . .
C10 C 0.8666(2) 0.65810(13) 0.32964(19) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.9051(2) 0.63099(14) 0.4056(2) 0.0236(7) Uani 1 1 d . . . . .
H11A H 0.9621 0.6444 0.4486 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8602(2) 0.58418(14) 0.4188(2) 0.0244(7) Uani 1 1 d . . . . .
C13 C 0.7765(2) 0.56682(14) 0.3534(2) 0.0264(7) Uani 1 1 d . . . . .
H13A H 0.7426 0.5358 0.3608 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7419(2) 0.59441(13) 0.2773(2) 0.0235(7) Uani 1 1 d . . . . .
C15 C 0.6593(2) 0.57205(14) 0.2037(2) 0.0263(7) Uani 1 1 d . . . . .
H15A H 0.6239 0.6035 0.1679 0.032 Uiso 1 1 calc R U . . .
H15B H 0.6159 0.5522 0.2225 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6917(3) 0.53152(14) 0.1530(2) 0.0277(7) Uani 1 1 d . . . . .
H16A H 0.7402 0.5511 0.1393 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7366(3) 0.47834(15) 0.2008(2) 0.0352(8) Uani 1 1 d . . . . .
H17A H 0.6896 0.4579 0.2135 0.053 Uiso 1 1 calc R U . . .
H17B H 0.7909 0.4882 0.2526 0.053 Uiso 1 1 calc R U . . .
H17C H 0.7582 0.4547 0.1671 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6072(3) 0.51716(16) 0.0719(2) 0.0364(9) Uani 1 1 d . . . . .
H18A H 0.5598 0.4966 0.0839 0.055 Uiso 1 1 calc R U . . .
H18B H 0.6287 0.4940 0.0376 0.055 Uiso 1 1 calc R U . . .
H18C H 0.5789 0.5517 0.0421 0.055 Uiso 1 1 calc R U . . .
C19 C 1.1290(2) 0.79992(14) 0.4036(2) 0.0247(7) Uani 1 1 d . . . . .
C20 C 1.1869(3) 0.82616(14) 0.3730(2) 0.0287(7) Uani 1 1 d . . . . .
H20A H 1.1681 0.8279 0.3148 0.034 Uiso 1 1 calc R U . . .
C21 C 1.2727(3) 0.85016(15) 0.4266(2) 0.0290(7) Uani 1 1 d . . . . .
H21A H 1.3131 0.8675 0.4056 0.035 Uiso 1 1 calc R U . . .
C22 C 1.2977(3) 0.84812(14) 0.5107(2) 0.0290(7) Uani 1 1 d . . . . .
C23 C 1.2433(3) 0.82129(15) 0.5435(2) 0.0308(8) Uani 1 1 d . . . . .
H23A H 1.2631 0.8195 0.6018 0.037 Uiso 1 1 calc R U . . .
C24 C 1.1582(3) 0.79675(15) 0.4895(2) 0.0293(8) Uani 1 1 d . . . . .
H24A H 1.1198 0.7777 0.5111 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8997(2) 0.55243(14) 0.4984(2) 0.0251(7) Uani 1 1 d . . . . .
C26 C 0.9656(3) 0.57704(15) 0.5714(2) 0.0273(7) Uani 1 1 d . . . . .
H26A H 0.9845 0.6147 0.5705 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0037(3) 0.54702(16) 0.6450(2) 0.0310(8) Uani 1 1 d . . . . .
H27A H 1.0483 0.5640 0.6943 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9762(3) 0.49284(16) 0.6456(2) 0.0303(8) Uani 1 1 d . . . . .
C29 C 0.9112(3) 0.46670(16) 0.5751(2) 0.0343(8) Uani 1 1 d . . . . .
H29A H 0.8926 0.4291 0.5769 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8740(3) 0.49687(15) 0.5015(2) 0.0312(8) Uani 1 1 d . . . . .
H30A H 0.8302 0.4793 0.4523 0.037 Uiso 1 1 calc R U . . .
C31 C 1.0103(3) 0.68740(19) 0.1345(3) 0.0433(10) Uani 1 1 d . . . . .
H31A H 1.0446 0.6569 0.1223 0.065 Uiso 1 1 calc R U . . .
H31B H 1.0124 0.6820 0.1899 0.065 Uiso 1 1 calc R U . . .
H31C H 1.0401 0.7232 0.1326 0.065 Uiso 1 1 calc R U . . .
C32 C 0.9003(3) 0.6999(2) -0.0161(3) 0.0509(12) Uani 1 1 d . . . . .
H32A H 0.9291 0.6692 -0.0339 0.076 Uiso 1 1 calc R U . . .
H32B H 0.9340 0.7348 -0.0148 0.076 Uiso 1 1 calc R U . . .
H32C H 0.8334 0.7037 -0.0551 0.076 Uiso 1 1 calc R U . . .
C33 C 0.9068(3) 0.68757(16) 0.0701(2) 0.0308(8) Uani 1 1 d . . . . .
H33A H 0.8727 0.7180 0.0851 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8595(2) 0.63158(15) 0.0732(2) 0.0271(7) Uani 1 1 d . . . . .
H34A H 0.8890 0.6013 0.0541 0.032 Uiso 1 1 calc R U . . .
H34B H 0.8710 0.6235 0.1312 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7542(2) 0.63206(14) 0.02001(19) 0.0238(7) Uani 1 1 d . . . . .
C36 C 0.7129(2) 0.60304(14) -0.0544(2) 0.0252(7) Uani 1 1 d . . . . .
H36A H 0.7513 0.5809 -0.0725 0.030 Uiso 1 1 calc R U . . .
C37 C 0.6152(2) 0.60625(14) -0.10280(19) 0.0235(7) Uani 1 1 d . . . . .
C38 C 0.5632(2) 0.64189(14) -0.07553(19) 0.0237(7) Uani 1 1 d . . . . .
H38A H 0.4969 0.6464 -0.1076 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6084(2) 0.67068(13) -0.00160(19) 0.0218(7) Uani 1 1 d . . . . .
C40 C 0.5592(2) 0.71184(13) 0.02931(19) 0.0223(6) Uani 1 1 d . . . . .
C41 C 0.4811(2) 0.74124(14) -0.0244(2) 0.0243(7) Uani 1 1 d . . . . .
H41A H 0.4529 0.7321 -0.0818 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4437(2) 0.78406(15) 0.0053(2) 0.0262(7) Uani 1 1 d . . . . .
C43 C 0.4828(3) 0.79132(15) 0.0915(2) 0.0285(7) Uani 1 1 d . . . . .
H43A H 0.4566 0.8184 0.1150 0.034 Uiso 1 1 calc R U . . .
C44 C 0.5595(2) 0.75927(14) 0.1425(2) 0.0256(7) Uani 1 1 d . . . . .
C45 C 0.6028(3) 0.76295(15) 0.2361(2) 0.0285(7) Uani 1 1 d . . . . .
H45A H 0.5835 0.7986 0.2527 0.034 Uiso 1 1 calc R U . . .
H45B H 0.6729 0.7630 0.2574 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5721(3) 0.71404(15) 0.2755(2) 0.0312(8) Uani 1 1 d . . . . .
H46A H 0.5789 0.6787 0.2484 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6385(3) 0.71031(18) 0.3684(2) 0.0411(9) Uani 1 1 d . . . . .
H47A H 0.6374 0.7459 0.3954 0.062 Uiso 1 1 calc R U . . .
H47B H 0.7033 0.7025 0.3753 0.062 Uiso 1 1 calc R U . . .
H47C H 0.6170 0.6802 0.3938 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4686(3) 0.71968(19) 0.2607(2) 0.0403(9) Uani 1 1 d . . . . .
H48A H 0.4497 0.6867 0.2829 0.060 Uiso 1 1 calc R U . . .
H48B H 0.4288 0.7226 0.2010 0.060 Uiso 1 1 calc R U . . .
H48C H 0.4607 0.7533 0.2886 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5683(3) 0.57275(14) -0.1799(2) 0.0254(7) Uani 1 1 d . . . . .
C50 C 0.6068(3) 0.52155(15) -0.1887(2) 0.0306(8) Uani 1 1 d . . . . .
H50A H 0.6636 0.5085 -0.1450 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5639(3) 0.48965(16) -0.2598(2) 0.0338(8) Uani 1 1 d . . . . .
H51A H 0.5902 0.4548 -0.2649 0.041 Uiso 1 1 calc R U . . .
C52 C 0.4820(3) 0.50963(16) -0.3230(2) 0.0307(8) Uani 1 1 d . . . . .
C53 C 0.4413(3) 0.55952(15) -0.3169(2) 0.0288(7) Uani 1 1 d . . . . .
H53A H 0.3849 0.5724 -0.3612 0.035 Uiso 1 1 calc R U . . .
C54 C 0.4842(3) 0.59066(15) -0.2448(2) 0.0272(7) Uani 1 1 d . . . . .
H54A H 0.4560 0.6248 -0.2395 0.033 Uiso 1 1 calc R U . . .
C55 C 0.3728(3) 0.82232(15) -0.0553(2) 0.0276(7) Uani 1 1 d . . . . .
C56 C 0.3084(3) 0.80234(16) -0.1326(2) 0.0325(8) Uani 1 1 d . . . . .
H56A H 0.3027 0.7632 -0.1425 0.039 Uiso 1 1 calc R U . . .
C57 C 0.2527(3) 0.83877(16) -0.1951(2) 0.0347(8) Uani 1 1 d . . . . .
H57A H 0.2091 0.8249 -0.2474 0.042 Uiso 1 1 calc R U . . .
C58 C 0.2618(3) 0.89493(17) -0.1799(3) 0.0378(9) Uani 1 1 d . . . . .
C59 C 0.3207(3) 0.91635(17) -0.1026(3) 0.0421(10) Uani 1 1 d . . . . .
H59A H 0.3227 0.9554 -0.0922 0.051 Uiso 1 1 calc R U . . .
C60 C 0.3765(3) 0.87952(16) -0.0408(3) 0.0373(9) Uani 1 1 d . . . . .
H60A H 0.4178 0.8937 0.0121 0.045 Uiso 1 1 calc R U . . .
P1 P 0.21604(6) 0.66777(4) -0.34950(5) 0.02729(19) Uani 1 1 d . . . . .
F10 F 0.29310(16) 0.66232(10) -0.25474(13) 0.0387(5) Uani 1 1 d . . . . .
F11 F 0.20961(18) 0.73328(10) -0.33674(14) 0.0439(6) Uani 1 1 d . . . . .
F12 F 0.29866(18) 0.67755(11) -0.37839(15) 0.0454(6) Uani 1 1 d . . . . .
F13 F 0.22202(19) 0.60203(10) -0.36111(15) 0.0490(6) Uani 1 1 d . . . . .
F14 F 0.13217(17) 0.65805(12) -0.32063(14) 0.0479(6) Uani 1 1 d . . . . .
F15 F 0.13770(17) 0.67277(9) -0.44388(13) 0.0390(5) Uani 1 1 d . . . . .
O100 O 0.9422(7) 0.5153(3) 0.9678(5) 0.081(2) Uani 0.5 1 d . . P . .
C100 C 1.0392(8) 0.5266(4) 0.9678(6) 0.124(3) Uani 0.5 1 d . . P B 1
H10A H 1.0538 0.5550 1.0119 0.148 Uiso 0.5 1 calc R U P B 1
H10B H 1.0094 0.5490 0.9163 0.148 Uiso 0.5 1 calc R U P B 1
C101 C 1.1442(9) 0.5346(5) 0.9683(7) 0.072(4) Uani 0.5 1 d . . P B 1
H10C H 1.1902 0.5448 1.0242 0.108 Uiso 0.5 1 calc R U P B 1
H10D H 1.1414 0.5642 0.9293 0.108 Uiso 0.5 1 calc R U P B 1
H10E H 1.1638 0.4995 0.9517 0.108 Uiso 0.5 1 calc R U P B 1
C11' C 0.9954(15) 0.5657(5) 0.8890(10) 0.111(6) Uani 0.5 1 d . . P C 2
H11B H 0.9407 0.5857 0.8895 0.166 Uiso 0.5 1 calc R U P C 2
H11C H 0.9751 0.5428 0.8387 0.166 Uiso 0.5 1 calc R U P C 2
H11D H 1.0434 0.5926 0.8900 0.166 Uiso 0.5 1 calc R U P C 2
C10' C 1.0392(8) 0.5266(4) 0.9678(6) 0.124(3) Uani 0.5 1 d . . P C 2
H10F H 1.0955 0.5165 0.9581 0.148 Uiso 0.5 1 calc R U P C 2
H10G H 1.0622 0.5581 1.0074 0.148 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N2 Cu1 N4 124.31(11) .
N2 Cu1 N1 81.30(11) .
N4 Cu1 N1 125.99(11) .
N2 Cu1 N3 122.66(11) .
N4 Cu1 N3 81.21(11) .
N1 Cu1 N3 127.62(11) .
C5 N1 C9 118.1(3) .
C5 N1 Cu1 128.0(2) .
C9 N1 Cu1 113.1(2) .
C14 N2 C10 118.8(3) .
C14 N2 Cu1 126.8(2) .
C10 N2 Cu1 113.9(2) .
C35 N3 C39 118.4(3) .
C35 N3 Cu1 128.0(2) .
C39 N3 Cu1 111.8(2) .
C40 N4 C44 117.5(3) .
C40 N4 Cu1 113.0(2) .
C44 N4 Cu1 127.5(2) .
C3 C1 H1A 109.5 .
C3 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C3 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C3 C2 H2A 109.5 .
C3 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
C3 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C1 C3 C4 112.9(8) .
C1 C3 C2 95.1(8) .
C4 C3 C2 100.3(6) .
C1 C3 H3A 115.3 .
C4 C3 H3A 115.3 .
C2 C3 H3A 115.3 .
C3' C1' H1'1 109.5 .
C3' C1' H1'2 109.5 .
H1'1 C1' H1'2 109.5 .
C3' C1' H1'3 109.5 .
H1'1 C1' H1'3 109.5 .
H1'2 C1' H1'3 109.5 .
C3' C2' H2'1 109.5 .
C3' C2' H2'2 109.5 .
H2'1 C2' H2'2 109.5 .
C3' C2' H2'3 109.5 .
H2'1 C2' H2'3 109.5 .
H2'2 C2' H2'3 109.5 .
C1' C3' C2' 88.9(10) .
C1' C3' H3'A 116.9 .
C2' C3' H3'A 116.9 .
C5 C4 C3 112.2(4) .
C5 C4 H4A 109.2 .
C3 C4 H4A 109.2 .
C5 C4 H4B 109.2 .
C3 C4 H4B 109.2 .
H4A C4 H4B 107.9 .
N1 C5 C6 122.0(3) .
N1 C5 C4 117.1(3) .
C6 C5 C4 120.8(3) .
C5 C6 C7 120.6(3) .
C5 C6 H6A 119.7 .
C7 C6 H6A 119.7 .
C6 C7 C8 116.9(3) .
C6 C7 C19 121.0(3) .
C8 C7 C19 122.0(3) .
C9 C8 C7 119.6(3) .
C9 C8 H8A 120.2 .
C7 C8 H8A 120.2 .
N1 C9 C8 122.8(3) .
N1 C9 C10 115.2(3) .
C8 C9 C10 122.0(3) .
N2 C10 C11 122.0(3) .
N2 C10 C9 115.2(3) .
C11 C10 C9 122.7(3) .
C10 C11 C12 120.0(3) .
C10 C11 H11A 120.0 .
C12 C11 H11A 120.0 .
C11 C12 C13 117.2(3) .
C11 C12 C25 122.4(3) .
C13 C12 C25 120.4(3) .
C12 C13 C14 120.8(3) .
C12 C13 H13A 119.6 .
C14 C13 H13A 119.6 .
N2 C14 C13 121.1(3) .
N2 C14 C15 117.5(3) .
C13 C14 C15 121.3(3) .
C14 C15 C16 111.4(3) .
C14 C15 H15A 109.3 .
C16 C15 H15A 109.3 .
C14 C15 H15B 109.3 .
C16 C15 H15B 109.3 .
H15A C15 H15B 108.0 .
C18 C16 C17 110.4(3) .
C18 C16 C15 109.4(3) .
C17 C16 C15 112.5(3) .
C18 C16 H16A 108.1 .
C17 C16 H16A 108.1 .
C15 C16 H16A 108.1 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 C24 119.1(3) .
C20 C19 C7 121.0(3) .
C24 C19 C7 119.9(3) .
C19 C20 C21 120.8(3) .
C19 C20 H20A 119.6 .
C21 C20 H20A 119.6 .
C22 C21 C20 118.6(3) .
C22 C21 H21A 120.7 .
C20 C21 H21A 120.7 .
C23 C22 C21 122.3(3) .
C23 C22 Br1 119.1(3) .
C21 C22 Br1 118.6(3) .
C22 C23 C24 118.6(3) .
C22 C23 H23A 120.7 .
C24 C23 H23A 120.7 .
C23 C24 C19 120.5(3) .
C23 C24 H24A 119.8 .
C19 C24 H24A 119.8 .
C30 C25 C26 118.3(3) .
C30 C25 C12 120.8(3) .
C26 C25 C12 120.9(3) .
C27 C26 C25 120.7(3) .
C27 C26 H26A 119.6 .
C25 C26 H26A 119.6 .
C28 C27 C26 119.2(3) .
C28 C27 H27A 120.4 .
C26 C27 H27A 120.4 .
C27 C28 C29 122.1(3) .
C27 C28 Br2 119.5(3) .
C29 C28 Br2 118.4(3) .
C28 C29 C30 118.3(3) .
C28 C29 H29A 120.8 .
C30 C29 H29A 120.8 .
C29 C30 C25 121.3(3) .
C29 C30 H30A 119.3 .
C25 C30 H30A 119.3 .
C33 C31 H31A 109.5 .
C33 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C33 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C33 C32 H32A 109.5 .
C33 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C33 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C32 C33 C31 111.0(3) .
C32 C33 C34 112.0(3) .
C31 C33 C34 109.7(3) .
C32 C33 H33A 108.0 .
C31 C33 H33A 108.0 .
C34 C33 H33A 108.0 .
C35 C34 C33 112.3(3) .
C35 C34 H34A 109.1 .
C33 C34 H34A 109.1 .
C35 C34 H34B 109.1 .
C33 C34 H34B 109.1 .
H34A C34 H34B 107.9 .
N3 C35 C36 121.6(3) .
N3 C35 C34 115.8(3) .
C36 C35 C34 122.6(3) .
C35 C36 C37 120.4(3) .
C35 C36 H36A 119.8 .
C37 C36 H36A 119.8 .
C38 C37 C36 117.2(3) .
C38 C37 C49 121.3(3) .
C36 C37 C49 121.5(3) .
C39 C38 C37 119.8(3) .
C39 C38 H38A 120.1 .
C37 C38 H38A 120.1 .
N3 C39 C38 122.4(3) .
N3 C39 C40 114.5(3) .
C38 C39 C40 123.1(3) .
N4 C40 C41 123.1(3) .
N4 C40 C39 115.3(3) .
C41 C40 C39 121.4(3) .
C40 C41 C42 120.0(3) .
C40 C41 H41A 120.0 .
C42 C41 H41A 120.0 .
C41 C42 C43 116.7(3) .
C41 C42 C55 118.6(3) .
C43 C42 C55 124.3(3) .
C44 C43 C42 120.4(3) .
C44 C43 H43A 119.8 .
C42 C43 H43A 119.8 .
N4 C44 C43 121.8(3) .
N4 C44 C45 114.8(3) .
C43 C44 C45 123.4(3) .
C44 C45 C46 112.1(3) .
C44 C45 H45A 109.2 .
C46 C45 H45A 109.2 .
C44 C45 H45B 109.2 .
C46 C45 H45B 109.2 .
H45A C45 H45B 107.9 .
C48 C46 C47 111.9(3) .
C48 C46 C45 111.2(3) .
C47 C46 C45 109.7(3) .
C48 C46 H46A 108.0 .
C47 C46 H46A 108.0 .
C45 C46 H46A 108.0 .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48A 109.5 .
C46 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C46 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C54 C49 C50 118.0(3) .
C54 C49 C37 121.4(3) .
C50 C49 C37 120.5(3) .
C51 C50 C49 121.4(3) .
C51 C50 H50A 119.3 .
C49 C50 H50A 119.3 .
C52 C51 C50 118.5(3) .
C52 C51 H51A 120.7 .
C50 C51 H51A 120.7 .
C53 C52 C51 122.1(3) .
C53 C52 Br3 118.8(3) .
C51 C52 Br3 119.0(3) .
C52 C53 C54 118.8(3) .
C52 C53 H53A 120.6 .
C54 C53 H53A 120.6 .
C53 C54 C49 121.1(3) .
C53 C54 H54A 119.4 .
C49 C54 H54A 119.4 .
C60 C55 C56 118.3(3) .
C60 C55 C42 120.8(3) .
C56 C55 C42 120.4(3) .
C57 C56 C55 121.2(3) .
C57 C56 H56A 119.4 .
C55 C56 H56A 119.4 .
C58 C57 C56 118.7(4) .
C58 C57 H57A 120.6 .
C56 C57 H57A 120.6 .
C57 C58 C59 121.9(4) .
C57 C58 Br4 118.7(3) .
C59 C58 Br4 119.3(3) .
C58 C59 C60 118.7(4) .
C58 C59 H59A 120.7 .
C60 C59 H59A 120.7 .
C55 C60 C59 121.0(4) .
C55 C60 H60A 119.5 .
C59 C60 H60A 119.5 .
F12 P1 F11 90.50(14) .
F12 P1 F13 90.26(15) .
F11 P1 F13 179.10(15) .
F12 P1 F14 179.74(17) .
F11 P1 F14 89.36(15) .
F13 P1 F14 89.88(16) .
F12 P1 F10 90.26(13) .
F11 P1 F10 89.66(12) .
F13 P1 F10 89.86(13) .
F14 P1 F10 89.97(13) .
F12 P1 F15 90.63(13) .
F11 P1 F15 90.59(12) .
F13 P1 F15 89.88(13) .
F14 P1 F15 89.14(13) .
F10 P1 F15 179.07(14) .
C100 O100 C100 104.6(8) 3_767
O100 C100 C101 176.4(9) .
O100 C100 H10A 91.1 .
C101 C100 H10A 91.1 .
O100 C100 H10B 91.1 .
C101 C100 H10B 91.1 .
H10A C100 H10B 102.9 .
C100 C101 H10C 109.5 .
C100 C101 H10D 109.5 .
H10C C101 H10D 109.5 .
C100 C101 H10E 109.5 .
H10C C101 H10E 109.5 .
H10D C101 H10E 109.5 .
H11B C11' H11C 109.5 .
H11B C11' H11D 109.5 .
H11C C11' H11D 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.029(3) .
Cu1 N4 2.039(3) .
Cu1 N1 2.049(3) .
Cu1 N3 2.063(3) .
Br1 C22 1.911(3) .
Br2 C28 1.904(3) .
Br3 C52 1.907(3) .
Br4 C58 1.910(4) .
N1 C5 1.345(5) .
N1 C9 1.356(4) .
N2 C14 1.345(4) .
N2 C10 1.358(4) .
N3 C35 1.351(4) .
N3 C39 1.353(4) .
N4 C40 1.347(4) .
N4 C44 1.353(4) .
C1 C3 1.529(14) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.694(11) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.538(9) .
C3 H3A 1.0000 .
C1' C3' 1.515(17) .
C1' H1'1 0.9800 .
C1' H1'2 0.9800 .
C1' H1'3 0.9800 .
C2' C3' 1.739(14) .
C2' H2'1 0.9800 .
C2' H2'2 0.9800 .
C2' H2'3 0.9800 .
C3' H3'A 1.0000 .
C4 C5 1.514(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.386(5) .
C6 C7 1.399(5) .
C6 H6A 0.9500 .
C7 C8 1.400(5) .
C7 C19 1.483(5) .
C8 C9 1.383(5) .
C8 H8A 0.9500 .
C9 C10 1.488(5) .
C10 C11 1.386(5) .
C11 C12 1.389(5) .
C11 H11A 0.9500 .
C12 C13 1.393(5) .
C12 C25 1.491(4) .
C13 C14 1.394(5) .
C13 H13A 0.9500 .
C14 C15 1.493(5) .
C15 C16 1.544(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C18 1.524(5) .
C16 C17 1.526(5) .
C16 H16A 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.382(5) .
C19 C24 1.400(5) .
C20 C21 1.394(5) .
C20 H20A 0.9500 .
C21 C22 1.378(5) .
C21 H21A 0.9500 .
C22 C23 1.371(5) .
C23 C24 1.394(5) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C30 1.395(5) .
C25 C26 1.399(5) .
C26 C27 1.388(5) .
C26 H26A 0.9500 .
C27 C28 1.366(5) .
C27 H27A 0.9500 .
C28 C29 1.384(5) .
C29 C30 1.388(5) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C33 1.531(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.521(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.539(5) .
C33 H33A 1.0000 .
C34 C35 1.505(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.389(5) .
C36 C37 1.395(5) .
C36 H36A 0.9500 .
C37 C38 1.394(5) .
C37 C49 1.487(5) .
C38 C39 1.385(5) .
C38 H38A 0.9500 .
C39 C40 1.486(5) .
C40 C41 1.379(5) .
C41 C42 1.387(5) .
C41 H41A 0.9500 .
C42 C43 1.401(5) .
C42 C55 1.486(5) .
C43 C44 1.386(5) .
C43 H43A 0.9500 .
C44 C45 1.512(4) .
C45 C46 1.538(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C48 1.521(6) .
C46 C47 1.538(5) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C54 1.397(5) .
C49 C50 1.400(5) .
C50 C51 1.383(5) .
C50 H50A 0.9500 .
C51 C52 1.380(5) .
C51 H51A 0.9500 .
C52 C53 1.375(5) .
C53 C54 1.386(5) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C60 1.388(5) .
C55 C56 1.400(5) .
C56 C57 1.390(5) .
C56 H56A 0.9500 .
C57 C58 1.365(6) .
C57 H57A 0.9500 .
C58 C59 1.388(6) .
C59 C60 1.390(6) .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
P1 F12 1.587(3) .
P1 F11 1.592(2) .
P1 F13 1.593(2) .
P1 F14 1.605(2) .
P1 F10 1.609(2) .
P1 F15 1.609(2) .
O100 C100 1.455(12) 3_767
O100 C10' 1.455(12) 3_767
O100 C100 1.530(13) .
C100 C101 1.638(16) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C11' H11B 0.9800 .
C11' H11C 0.9800 .
C11' H11D 0.9800 .
