#------------------------------------------------------------------------------
#$Date: 2019-11-10 07:49:26 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/57/4515793.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_4515793
loop_
_publ_author_name
'Ng, Yik Yie'
'Tan, Lisa Jiaying'
'Ng, Shue Mei'
'Chai, Yoke Tin'
'Ganguly, Rakesh'
'Du, Yonghua'
'Yeow, Edwin Kok Lee'
'Soo, Han Sen'
_publ_section_title
;
 Spectroscopic Characterization and Mechanistic Studies on Visible Light
 Photoredox Carbon--Carbon Bond Formation by Bis(arylimino)acenaphthene
 Copper Photosensitizers
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              11277
_journal_paper_doi               10.1021/acscatal.8b02502
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C76 H92 Br2 Cu F6 N12 O15 P'
_chemical_formula_weight         1781.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 114.7964(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.796(2)
_cell_length_b                   14.7426(14)
_cell_length_c                   22.903(3)
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      20.2042
_cell_measurement_theta_min      2.2520
_cell_volume                     8213.5(15)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2015)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1565
_diffrn_reflns_av_unetI/netI     0.1821
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39682
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     2354
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2711
_reflns_number_gt                3348
_reflns_number_total             8416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b02502_si_002.cif
_cod_data_source_block           shs106s
_cod_original_cell_volume        8213.5(16)
_cod_database_code               4515793
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 1.0 0.41509(8) 0.75 0.0408(4) Uani d TU P DS 1.0 . .
Br Br1 0.93450(5) 0.39949(9) 0.33845(4) 0.0629(5) Uani d U P D 0.844(3) A 1
C C1 0.9465(3) 0.4599(5) 0.6215(4) 0.0404(19) Uani d U P D 0.844(3) A 1
C C2 0.9883(3) 0.3891(5) 0.6248(4) 0.0388(19) Uani d U P D 0.844(3) A 1
C C3 0.9830(3) 0.3776(5) 0.5596(4) 0.0389(17) Uani d U P D 0.844(3) A 1
C C4 1.0088(3) 0.3242(5) 0.5310(3) 0.0408(18) Uani d U P D 0.844(3) A 1
H H4 1.0367 0.2829 0.5562 0.049 Uiso calc U P R 0.844(3) A 1
C C5 0.9937(3) 0.3311(6) 0.4651(4) 0.047(2) Uani d U P D 0.844(3) A 1
H H5 1.0108 0.2936 0.4451 0.056 Uiso calc U P R 0.844(3) A 1
C C6 0.9533(3) 0.3933(5) 0.4284(4) 0.0417(18) Uani d U P D 0.844(3) A 1
C C7 0.9245(2) 0.4490(3) 0.4552(2) 0.0441(18) Uani d U P DG 0.844(3) A 1
C C8 0.94258(19) 0.4381(3) 0.5212(2) 0.0405(17) Uani d U P DG 0.844(3) A 1
C C9 0.9188(2) 0.4885(4) 0.55422(18) 0.0421(19) Uani d U P DG 0.844(3) A 1
C C10 0.8771(2) 0.5499(4) 0.5212(2) 0.057(2) Uani d U P DG 0.844(3) A 1
H H10 0.8609 0.5843 0.5438 0.069 Uiso calc U P R 0.844(3) A 1
C C11 0.8590(2) 0.5608(4) 0.4552(2) 0.059(2) Uani d U P DG 0.844(3) A 1
H H11 0.8305 0.6027 0.4327 0.071 Uiso calc U P R 0.844(3) A 1
C C12 0.8828(2) 0.5104(4) 0.42220(18) 0.057(2) Uani d U P DG 0.844(3) A 1
H H12 0.8704 0.5178 0.3771 0.069 Uiso calc U P R 0.844(3) A 1
Br Br1A 0.9039(3) 0.4656(6) 0.3332(2) 0.078(3) Uani d U P D 0.156(3) A 2
C C1A 0.9913(19) 0.372(3) 0.6287(14) 0.039(4) Uani d U P D 0.156(3) A 2
C C2A 0.955(2) 0.455(3) 0.6187(14) 0.040(4) Uani d U P D 0.156(3) A 2
C C3A 0.9356(17) 0.469(3) 0.5493(13) 0.041(4) Uani d U P D 0.156(3) A 2
C C4A 0.8943(16) 0.522(3) 0.5041(13) 0.050(4) Uani d U P D 0.156(3) A 2
H H4A 0.8756 0.564 0.5191 0.06 Uiso calc U P R 0.156(3) A 2
C C5A 0.8787(18) 0.516(3) 0.4379(13) 0.052(4) Uani d U P D 0.156(3) A 2
H H5A 0.847 0.5454 0.4072 0.063 Uiso calc U P R 0.156(3) A 2
C C6A 0.9141(16) 0.462(3) 0.4207(10) 0.048(4) Uani d U P D 0.156(3) A 2
C C7A 0.9546(15) 0.403(2) 0.4625(11) 0.043(4) Uani d U P D 0.156(3) A 2
C C8A 0.9618(15) 0.406(3) 0.5260(11) 0.041(4) Uani d U P D 0.156(3) A 2
C C9A 1.0026(16) 0.356(3) 0.5727(12) 0.040(4) Uani d U P D 0.156(3) A 2
C C10A 1.0342(15) 0.297(3) 0.5539(14) 0.043(5) Uani d U P D 0.156(3) A 2
H H10A 1.0656 0.2683 0.5854 0.052 Uiso calc U P R 0.156(3) A 2
C C11A 1.0192(16) 0.282(2) 0.4884(14) 0.048(5) Uani d U P D 0.156(3) A 2
H H11A 1.031 0.2288 0.4743 0.057 Uiso calc U P R 0.156(3) A 2
C C12A 0.9865(14) 0.346(2) 0.4445(14) 0.044(5) Uani d U P D 0.156(3) A 2
H H12A 0.9862 0.3507 0.403 0.052 Uiso calc U P R 0.156(3) A 2
C C13 1.0588(4) 0.2900(6) 0.6913(6) 0.0449(19) Uani d U P D 0.844(3) A 1
C C14 1.0457(4) 0.2015(6) 0.6732(5) 0.063(2) Uani d U P D 0.844(3) A 1
H H14 1.0084 0.1856 0.6485 0.075 Uiso calc U P R 0.844(3) A 1
C C15 1.0859(4) 0.1341(6) 0.6901(5) 0.067(2) Uani d U P D 0.844(3) A 1
H H15 1.076 0.0724 0.6795 0.08 Uiso calc U P R 0.844(3) A 1
C C16 1.1404(3) 0.1591(6) 0.7226(4) 0.051(2) Uani d U P D 0.844(3) A 1
C C17 1.1541(4) 0.2478(6) 0.7332(5) 0.050(2) Uani d U P D 0.844(3) A 1
H H17 1.1917 0.2653 0.7496 0.06 Uiso calc U P R 0.844(3) A 1
C C18 1.1148(3) 0.3121(6) 0.7206(4) 0.052(2) Uani d U P D 0.844(3) A 1
H H18 1.1254 0.3734 0.732 0.062 Uiso calc U P R 0.844(3) A 1
C C19 1.1832(4) 0.0820(6) 0.7472(5) 0.057(3) Uani d U P D 0.844(3) A 1
N N1 1.0186(3) 0.3561(5) 0.6812(3) 0.0389(16) Uani d U P D 0.844(3) A 1
N N3 1.2329(4) 0.1018(8) 0.7544(7) 0.057(3) Uani d U P D 0.844(3) A 1
H H3 1.2404 0.1545 0.7419 0.069 Uiso calc U P R 0.844(3) A 1
O O1 1.1693(3) 0.0079(5) 0.7583(4) 0.075(3) Uani d U P D 0.844(3) A 1
O O2 1.2732(4) 0.0374(9) 0.7821(11) 0.077(4) Uani d U P D 0.844(3) A 1
H H2 1.2746 0.0034 0.7534 0.115 Uiso calc U P R 0.844(3) A 1
C C13A 1.0605(14) 0.283(2) 0.696(3) 0.045(4) Uani d U P D 0.156(3) A 2
C C14A 1.0541(13) 0.202(2) 0.7194(19) 0.046(5) Uani d U P D 0.156(3) A 2
H H14A 1.0197 0.1865 0.7197 0.056 Uiso calc U P R 0.156(3) A 2
C C15A 1.0973(13) 0.140(2) 0.7431(17) 0.050(5) Uani d U P D 0.156(3) A 2
H H15A 1.0926 0.0815 0.758 0.06 Uiso calc U P R 0.156(3) A 2
C C16A 1.1471(12) 0.166(2) 0.744(2) 0.053(4) Uani d U P D 0.156(3) A 2
C C17A 1.1528(15) 0.243(2) 0.716(3) 0.052(5) Uani d U P D 0.156(3) A 2
H H17A 1.1852 0.2545 0.7097 0.062 Uiso calc U P R 0.156(3) A 2
C C18A 1.1113(15) 0.305(2) 0.696(2) 0.049(5) Uani d U P D 0.156(3) A 2
H H18A 1.1169 0.3637 0.6824 0.059 Uiso calc U P R 0.156(3) A 2
C C19A 1.1926(14) 0.092(3) 0.771(3) 0.057(5) Uani d U P D 0.156(3) A 2
N N1A 1.0204(15) 0.348(2) 0.6866(12) 0.041(4) Uani d U P D 0.156(3) A 2
N N3A 1.2381(18) 0.112(4) 0.766(4) 0.057(6) Uani d U P D 0.156(3) A 2
H H3A 1.24 0.162 0.7466 0.068 Uiso calc U P R 0.156(3) A 2
O O1A 1.1824(15) 0.026(2) 0.7954(17) 0.055(8) Uani d U P D 0.156(3) A 2
O O2A 1.283(2) 0.056(5) 0.791(6) 0.063(11) Uani d U P D 0.156(3) A 2
H H2A 1.3059 0.0704 0.7766 0.094 Uiso d U P R 0.156(3) A 2
C C20 0.9083(2) 0.5531(4) 0.6744(4) 0.0346(19) Uani d U P DG 0.844(3) A 1
C C21 0.8553(2) 0.5320(4) 0.6665(4) 0.041(2) Uani d U P DG 0.844(3) A 1
H H21 0.8432 0.4707 0.6606 0.05 Uiso calc U P R 0.844(3) A 1
C C22 0.8200(2) 0.6005(5) 0.6673(4) 0.046(3) Uani d U P DG 0.844(3) A 1
H H22 0.7838 0.5861 0.662 0.056 Uiso calc U P R 0.844(3) A 1
C C23 0.8377(2) 0.6902(4) 0.6760(4) 0.0428(18) Uani d U P DG 0.844(3) A 1
C C24 0.8907(3) 0.7113(3) 0.6839(3) 0.040(2) Uani d U P DG 0.844(3) A 1
H H24 0.9028 0.7725 0.6898 0.049 Uiso calc U P R 0.844(3) A 1
C C25 0.9260(2) 0.6427(4) 0.6830(3) 0.044(2) Uani d U P DG 0.844(3) A 1
H H25 0.9622 0.6571 0.6884 0.053 Uiso calc U P R 0.844(3) A 1
C C26 0.7990(5) 0.7610(7) 0.6755(6) 0.045(2) Uani d U P D 0.844(3) A 1
N N2 0.9436(3) 0.4823(5) 0.6739(3) 0.0351(19) Uani d U P D 0.844(3) A 1
N N4 0.8030(4) 0.8385(5) 0.6497(5) 0.051(2) Uani d U P D 0.844(3) A 1
H H4B 0.8297 0.8472 0.6375 0.061 Uiso calc U P R 0.844(3) A 1
O O3 0.7647(4) 0.9070(5) 0.6416(5) 0.071(3) Uani d U P D 0.844(3) A 1
H H3O 0.741 0.8882 0.6537 0.107 Uiso calc U P R 0.844(3) A 1
O O4 0.7652(3) 0.7474(5) 0.6980(4) 0.069(2) Uani d U P D 0.844(3) A 1
C C20A 0.9109(17) 0.553(2) 0.664(3) 0.038(4) Uani d U P D 0.156(3) A 2
C C21A 0.8677(18) 0.529(2) 0.680(3) 0.038(4) Uani d U P D 0.156(3) A 2
H H21A 0.8626 0.4674 0.6873 0.046 Uiso calc U P R 0.156(3) A 2
C C22A 0.8320(17) 0.593(2) 0.684(3) 0.037(4) Uani d U P D 0.156(3) A 2
H H22A 0.802 0.5743 0.6933 0.045 Uiso calc U P R 0.156(3) A 2
C C23A 0.8388(17) 0.687(2) 0.676(3) 0.042(4) Uani d U P D 0.156(3) A 2
C C24A 0.8811(16) 0.709(2) 0.660(2) 0.041(4) Uani d U P D 0.156(3) A 2
H H24A 0.8849 0.7705 0.6493 0.049 Uiso calc U P R 0.156(3) A 2
C C25A 0.9181(16) 0.645(2) 0.657(2) 0.041(5) Uani d U P D 0.156(3) A 2
H H25A 0.9491 0.6649 0.6507 0.049 Uiso calc U P R 0.156(3) A 2
C C26A 0.802(3) 0.749(3) 0.689(3) 0.047(4) Uani d U P D 0.156(3) A 2
N N2A 0.9520(19) 0.488(3) 0.6699(11) 0.037(4) Uani d U P D 0.156(3) A 2
N N4A 0.790(2) 0.824(3) 0.655(3) 0.048(5) Uani d U P D 0.156(3) A 2
H H4A1 0.8049 0.8331 0.628 0.057 Uiso calc U P R 0.156(3) A 2
O O3A 0.754(2) 0.890(3) 0.659(3) 0.051(9) Uani d U P D 0.156(3) A 2
H H3A3 0.7274 0.8642 0.6634 0.077 Uiso d U P R 0.156(3) A 2
O O4A 0.7841(16) 0.735(3) 0.7306(18) 0.055(8) Uani d U P D 0.156(3) A 2
C C27 0.2172(10) 0.8757(16) 0.6673(13) 0.093(5) Uani d U P D 0.511(12) B 1
H H27 0.2142 0.8488 0.7034 0.112 Uiso calc U P R 0.511(12) B 1
C C28 0.1365(8) 0.7855(12) 0.5976(12) 0.103(7) Uani d U P D 0.511(12) B 1
H H28A 0.1423 0.7319 0.5758 0.154 Uiso calc U P R 0.511(12) B 1
H H28B 0.1011 0.8133 0.5705 0.154 Uiso calc U P R 0.511(12) B 1
H H28C 0.1365 0.7674 0.6388 0.154 Uiso calc U P R 0.511(12) B 1
C C29 0.1835(9) 0.8918(15) 0.5534(11) 0.131(8) Uani d U P D 0.511(12) B 1
H H29A 0.2148 0.9334 0.5678 0.197 Uiso calc U P R 0.511(12) B 1
H H29B 0.1495 0.9254 0.5289 0.197 Uiso calc U P R 0.511(12) B 1
H H29C 0.1884 0.8447 0.5261 0.197 Uiso calc U P R 0.511(12) B 1
N N5 0.1801(6) 0.8500(10) 0.6089(9) 0.095(4) Uani d U P D 0.511(12) B 1
O O5 0.2535(11) 0.9289(18) 0.6782(12) 0.087(6) Uani d U P D 0.511(12) B 1
C C27A 0.2126(12) 0.8751(18) 0.6790(11) 0.099(5) Uani d U P D 0.489(12) B 2
H H27A 0.1878 0.8862 0.698 0.119 Uiso calc U P R 0.489(12) B 2
C C28A 0.1531(9) 0.7469(16) 0.6191(15) 0.141(8) Uani d U P D 0.489(12) B 2
H H28D 0.1658 0.6838 0.6268 0.211 Uiso calc U P R 0.489(12) B 2
H H28E 0.1288 0.7551 0.5735 0.211 Uiso calc U P R 0.489(12) B 2
H H28F 0.133 0.7612 0.6451 0.211 Uiso calc U P R 0.489(12) B 2
C C29A 0.2386(10) 0.7873(18) 0.6103(13) 0.156(9) Uani d U P D 0.489(12) B 2
H H29D 0.2254 0.7363 0.5802 0.234 Uiso calc U P R 0.489(12) B 2
H H29E 0.2428 0.841 0.5876 0.234 Uiso calc U P R 0.489(12) B 2
H H29F 0.2741 0.7716 0.6452 0.234 Uiso calc U P R 0.489(12) B 2
N N5A 0.1996(8) 0.8062(12) 0.6366(9) 0.116(5) Uani d U P D 0.489(12) B 2
O O5A 0.2520(11) 0.9243(17) 0.6956(14) 0.095(7) Uani d U P D 0.489(12) B 2
O O8 0.1240(8) 0.7096(13) 0.3988(11) 0.199(7) Uani d U P D 0.494(10) C 1
C C35 0.1697(15) 0.837(2) 0.3896(14) 0.219(11) Uani d U P D 0.494(10) C 1
H H35A 0.1709 0.8861 0.3615 0.328 Uiso calc U P R 0.494(10) C 1
H H35B 0.1666 0.8622 0.4274 0.328 Uiso calc U P R 0.494(10) C 1
H H35C 0.2035 0.8008 0.4033 0.328 Uiso calc U P R 0.494(10) C 1
C C36 0.1179(13) 0.773(2) 0.3512(8) 0.243(9) Uani d U P D 0.494(10) C 1
H H36A 0.0829 0.8072 0.3375 0.292 Uiso calc U P R 0.494(10) C 1
H H36B 0.1201 0.7451 0.3132 0.292 Uiso calc U P R 0.494(10) C 1
C C37 0.1359(13) 0.743(2) 0.4600(10) 0.231(9) Uani d U P D 0.494(10) C 1
H H37A 0.1747 0.762 0.4824 0.277 Uiso calc U P R 0.494(10) C 1
H H37B 0.1276 0.6974 0.4866 0.277 Uiso calc U P R 0.494(10) C 1
C C38 0.0944(17) 0.827(3) 0.442(2) 0.295(15) Uani d U P D 0.494(10) C 1
H H38A 0.0983 0.8583 0.4816 0.443 Uiso calc U P R 0.494(10) C 1
H H38B 0.1032 0.8698 0.4148 0.443 Uiso calc U P R 0.494(10) C 1
H H38C 0.0566 0.8058 0.419 0.443 Uiso calc U P R 0.494(10) C 1
O O8A 0.2021(10) 0.8114(19) 0.4536(12) 0.293(10) Uani d U P D 0.506(10) C 2
C C35A 0.2761(13) 0.904(3) 0.4776(17) 0.288(18) Uani d U P D 0.506(10) C 2
H H35D 0.2935 0.9515 0.4626 0.432 Uiso calc U P R 0.506(10) C 2
H H35E 0.2704 0.9267 0.5146 0.432 Uiso calc U P R 0.506(10) C 2
H H35F 0.2998 0.8505 0.4904 0.432 Uiso calc U P R 0.506(10) C 2
C C36A 0.2172(12) 0.877(3) 0.4202(14) 0.284(12) Uani d U P D 0.506(10) C 2
H H36C 0.1913 0.9291 0.4068 0.341 Uiso calc U P R 0.506(10) C 2
H H36D 0.2212 0.8519 0.3823 0.341 Uiso calc U P R 0.506(10) C 2
C C37A 0.1528(14) 0.759(2) 0.4118(17) 0.241(9) Uani d U P D 0.506(10) C 2
H H37C 0.1396 0.7176 0.4361 0.289 Uiso calc U P R 0.506(10) C 2
H H37D 0.1577 0.7266 0.3769 0.289 Uiso calc U P R 0.506(10) C 2
C C38A 0.1143(11) 0.852(3) 0.3864(16) 0.245(12) Uani d U P D 0.506(10) C 2
H H38D 0.0771 0.8342 0.3561 0.368 Uiso calc U P R 0.506(10) C 2
H H38E 0.1126 0.8831 0.4232 0.368 Uiso calc U P R 0.506(10) C 2
H H38F 0.1304 0.8919 0.3649 0.368 Uiso calc U P R 0.506(10) C 2
C C30 0.8748(7) 0.8741(10) 0.5384(7) 0.143(5) Uani d U . . 1.0 . .
H H30 0.9095 0.8917 0.5399 0.171 Uiso calc U . R 1.0 . .
C C31 0.8471(6) 0.8470(11) 0.4301(6) 0.165(6) Uani d U . . 1.0 . .
H H31A 0.8142 0.8216 0.3955 0.248 Uiso calc U . R 1.0 . .
H H31B 0.8526 0.9094 0.4192 0.248 Uiso calc U . R 1.0 . .
H H31C 0.8792 0.8103 0.4352 0.248 Uiso calc U . R 1.0 . .
C C32 0.7938(7) 0.7997(16) 0.4870(7) 0.246(10) Uani d U . . 1.0 . .
H H32A 0.7627 0.8027 0.4446 0.369 Uiso calc U . R 1.0 . .
H H32B 0.7836 0.8288 0.519 0.369 Uiso calc U . R 1.0 . .
H H32C 0.8033 0.7361 0.4989 0.369 Uiso calc U . R 1.0 . .
N N6 0.8408(4) 0.8466(8) 0.4849(5) 0.127(3) Uani d U . . 1.0 . .
O O6 0.8704(5) 0.8816(7) 0.5877(5) 0.165(4) Uani d U . . 1.0 . .
O O7 1.0 0.1395(11) 0.25 0.169(5) Uani d TU P S 1.0 . .
C C33 0.9878(8) 0.0960(13) 0.2905(10) 0.196(7) Uani d U . . 1.0 . .
H H33A 1.0225 0.0735 0.3247 0.236 Uiso calc U . R 1.0 . .
H H33B 0.9663 0.042 0.2681 0.236 Uiso calc U . R 1.0 . .
C C34 0.9587(9) 0.1393(13) 0.3203(9) 0.245(10) Uani d U . . 1.0 . .
H H34A 0.9527 0.097 0.3497 0.294 Uiso calc U . R 1.0 . .
H H34B 0.9798 0.1916 0.3446 0.294 Uiso calc U . R 1.0 . .
H H34C 0.9232 0.1599 0.2876 0.294 Uiso calc U . R 1.0 . .
F F1 -0.0182(4) 0.0217(6) 0.5545(4) 0.174(3) Uani d U . . 1.0 . .
F F2 0.0606(3) -0.0164(5) 0.5538(4) 0.157(3) Uani d U . . 1.0 . .
F F3 0.0121(3) 0.1023(5) 0.4933(4) 0.164(3) Uani d U . . 1.0 . .
P P1 0 0 0.5 0.1171(16) Uani d U P S 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1A Cu1 N1A . 2_756 121.(2)
N2 Cu1 N2 2_756 . 121.4(5)
N2 Cu1 N1 2_756 . 122.7(3)
N2 Cu1 N1 . . 83.0(3)
N2 Cu1 N1 2_756 2_756 83.0(3)
N2 Cu1 N1 . 2_756 122.7(3)
N1 Cu1 N1 . 2_756 129.5(4)
N1A Cu1 N2A . 2_756 130.2(18)
N1A Cu1 N2A 2_756 2_756 82.6(11)
N1A Cu1 N2A . . 82.6(11)
N1A Cu1 N2A 2_756 . 130.2(18)
N2A Cu1 N2A 2_756 . 117.(3)
N2 C1 C9 . . 135.3(8)
N2 C1 C2 . . 117.8(8)
C9 C1 C2 . . 106.8(6)
N1 C2 C3 . . 137.1(8)
N1 C2 C1 . . 116.8(8)
C3 C2 C1 . . 106.2(7)
C4 C3 C8 . . 118.4(7)
C4 C3 C2 . . 134.7(8)
C8 C3 C2 . . 106.9(6)
C3 C4 C5 . . 119.8(7)
C4 C5 C6 . . 119.9(8)
C5 C6 C7 . . 122.6(7)
C5 C6 Br1 . . 117.9(6)
C7 C6 Br1 . . 119.4(5)
C8 C7 C12 . . 120.0
C8 C7 C6 . . 113.4(4)
C12 C7 C6 . . 126.6(4)
C7 C8 C9 . . 120.0
C7 C8 C3 . . 125.8(5)
C9 C8 C3 . . 114.2(5)
C10 C9 C8 . . 120.0
C10 C9 C1 . . 134.1(5)
C8 C9 C1 . . 105.9(5)
C9 C10 C11 . . 120.0
C10 C11 C12 . . 120.0
C11 C12 C7 . . 120.0
N1A C1A C9A . . 128.(3)
N1A C1A C2A . . 117.(3)
C9A C1A C2A . . 110.4(19)
N2A C2A C3A . . 142.(3)
N2A C2A C1A . . 116.(3)
C3A C2A C1A . . 101.4(17)
C4A C3A C8A . . 117.0(19)
C4A C3A C2A . . 135.(2)
C8A C3A C2A . . 108.0(17)
C3A C4A C5A . . 124.(2)
C4A C5A C6A . . 114.(2)
C5A C6A C7A . . 125.0(18)
C5A C6A Br1A . . 117.6(17)
C7A C6A Br1A . . 117.3(15)
C12A C7A C8A . . 120.5(18)
C12A C7A C6A . . 124.9(19)
C8A C7A C6A . . 114.6(17)
C9A C8A C7A . . 120.7(17)
C9A C8A C3A . . 114.8(16)
C7A C8A C3A . . 123.8(18)
C8A C9A C10A . . 118.5(19)
C8A C9A C1A . . 102.1(16)
C10A C9A C1A . . 138.(2)
C11A C10A C9A . . 119.(2)
C12A C11A C10A . . 118.(2)
C7A C12A C11A . . 119.(2)
C14 C13 N1 . . 122.2(8)
C14 C13 C18 . . 117.0(7)
N1 C13 C18 . . 120.8(8)
C13 C14 C15 . . 121.7(8)
C16 C15 C14 . . 118.5(8)
C17 C16 C15 . . 120.0(8)
C17 C16 C19 . . 122.8(8)
C15 C16 C19 . . 117.1(8)
C16 C17 C18 . . 120.6(8)
C17 C18 C13 . . 121.3(8)
O1 C19 N3 . . 124.1(8)
O1 C19 C16 . . 119.5(8)
N3 C19 C16 . . 116.4(8)
C2 N1 C13 . . 122.9(8)
C2 N1 Cu1 . . 110.9(5)
C13 N1 Cu1 . . 126.3(7)
C19 N3 O2 . . 117.8(8)
C14A C13A N1A . . 117.(2)
C14A C13A C18A . . 119.(2)
N1A C13A C18A . . 122.(2)
C13A C14A C15A . . 121.(2)
C16A C15A C14A . . 117.(2)
C17A C16A C15A . . 122.(2)
C17A C16A C19A . . 123.(2)
C15A C16A C19A . . 113.8(19)
C16A C17A C18A . . 119.(2)
C17A C18A C13A . . 120.(2)
O1A C19A N3A . . 128.(3)
O1A C19A C16A . . 117.(2)
N3A C19A C16A . . 115.(2)
C1A N1A C13A . . 116.(3)
C1A N1A Cu1 . . 112.(2)
C13A N1A Cu1 . . 131.(3)
C19A N3A O2A . . 122.(3)
C21 C20 C25 . . 120.0
C21 C20 N2 . . 119.1(4)
C25 C20 N2 . . 120.9(4)
C20 C21 C22 . . 120.0
C23 C22 C21 . . 120.0
C22 C23 C24 . . 120.0
C22 C23 C26 . . 118.5(6)
C24 C23 C26 . . 121.4(5)
C23 C24 C25 . . 120.0
C24 C25 C20 . . 120.0
O4 C26 N4 . . 122.9(8)
O4 C26 C23 . . 121.5(7)
N4 C26 C23 . . 115.6(7)
C1 N2 C20 . . 120.2(7)
C1 N2 Cu1 . . 111.5(6)
C20 N2 Cu1 . . 128.0(5)
C26 N4 O3 . . 119.7(7)
C21A C20A C25A . . 117.(2)
C21A C20A N2A . . 120.(2)
C25A C20A N2A . . 122.(2)
C22A C21A C20A . . 122.(2)
C21A C22A C23A . . 122.(2)
C24A C23A C22A . . 116.3(19)
C24A C23A C26A . . 127.(2)
C22A C23A C26A . . 117.(2)
C23A C24A C25A . . 122.(2)
C24A C25A C20A . . 121.(2)
O4A C26A N4A . . 121.(2)
O4A C26A C23A . . 123.(3)
N4A C26A C23A . . 115.(2)
C2A N2A C20A . . 121.(3)
C2A N2A Cu1 . . 111.(2)
C20A N2A Cu1 . . 127.(3)
C26A N4A O3A . . 123.(3)
O5 C27 N5 . . 126.(2)
C27 N5 C28 . . 124.8(17)
C27 N5 C29 . . 117.4(16)
C28 N5 C29 . . 117.9(16)
O5A C27A N5A . . 128.(2)
C27A N5A C28A . . 126.(2)
C27A N5A C29A . . 115.8(18)
C28A N5A C29A . . 117.6(19)
C37 O8 C36 . . 117.0(16)
O8 C36 C35 . . 100.0(12)
O8 C37 C38 . . 100.0(12)
C36A O8A C37A . . 112.9(19)
O8A C36A C35A . . 97.5(15)
O8A C37A C38A . . 93.4(13)
O6 C30 N6 . . 129.7(16)
C30 N6 C31 . . 126.4(13)
C30 N6 C32 . . 114.0(12)
C31 N6 C32 . . 119.1(12)
C33 O7 C33 . 2_755 120.(2)
O7 C33 C34 . . 119.5(19)
F1 P1 F1 5_556 . 180.0(6)
F1 P1 F3 5_556 5_556 91.6(4)
F1 P1 F3 . 5_556 88.4(4)
F1 P1 F3 5_556 . 88.4(4)
F1 P1 F3 . . 91.6(4)
F3 P1 F3 5_556 . 180.0
F1 P1 F2 5_556 5_556 88.4(4)
F1 P1 F2 . 5_556 91.6(4)
F3 P1 F2 5_556 5_556 92.1(4)
F3 P1 F2 . 5_556 87.9(4)
F1 P1 F2 5_556 . 91.6(4)
F1 P1 F2 . . 88.4(4)
F3 P1 F2 5_556 . 87.9(4)
F3 P1 F2 . . 92.1(4)
F2 P1 F2 5_556 . 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1A . 2.013(16)
Cu1 N1A 2_756 2.013(16)
Cu1 N2 2_756 2.023(6)
Cu1 N2 . 2.023(6)
Cu1 N1 . 2.036(6)
Cu1 N1 2_756 2.036(6)
Cu1 N2A 2_756 2.050(16)
Cu1 N2A . 2.050(16)
Br1 C6 . 1.907(8)
C1 N2 . 1.277(8)
C1 C9 . 1.464(9)
C1 C2 . 1.510(10)
C2 N1 . 1.297(8)
C2 C3 . 1.450(11)
C3 C4 . 1.381(10)
C3 C8 . 1.394(9)
C4 C5 . 1.392(10)
C5 C6 . 1.399(11)
C6 C7 . 1.429(9)
C7 C8 . 1.39
C7 C12 . 1.39
C8 C9 . 1.39
C9 C10 . 1.39
C10 C11 . 1.39
C11 C12 . 1.39
Br1A C6A . 1.906(18)
C1A N1A . 1.275(17)
C1A C9A . 1.45(2)
C1A C2A . 1.52(2)
C2A N2A . 1.307(17)
C2A C3A . 1.46(2)
C3A C4A . 1.39(2)
C3A C8A . 1.400(19)
C4A C5A . 1.40(2)
C5A C6A . 1.41(2)
C6A C7A . 1.415(18)
C7A C12A . 1.375(18)
C7A C8A . 1.384(17)
C8A C9A . 1.378(18)
C9A C10A . 1.402(18)
C10A C11A . 1.401(19)
C11A C12A . 1.391(19)
C13 C14 . 1.369(12)
C13 N1 . 1.399(8)
C13 C18 . 1.401(10)
C14 C15 . 1.394(11)
C15 C16 . 1.383(11)
C16 C17 . 1.353(11)
C16 C19 . 1.544(10)
C17 C18 . 1.355(10)
C19 O1 . 1.215(9)
C19 N3 . 1.304(10)
N3 O2 . 1.377(8)
C13A C14A . 1.36(2)
C13A N1A . 1.384(18)
C13A C18A . 1.395(19)
C14A C15A . 1.39(2)
C15A C16A . 1.38(2)
C16A C17A . 1.35(2)
C16A C19A . 1.554(19)
C17A C18A . 1.360(19)
C19A O1A . 1.218(19)
C19A N3A . 1.295(19)
N3A O2A . 1.367(19)
C20 C21 . 1.39
C20 C25 . 1.39
C20 N2 . 1.412(6)
C21 C22 . 1.39
C22 C23 . 1.39
C23 C24 . 1.39
C23 C26 . 1.468(8)
C24 C25 . 1.39
C26 O4 . 1.231(10)
C26 N4 . 1.312(10)
N4 O3 . 1.397(8)
C20A C21A . 1.387(18)
C20A C25A . 1.391(18)
C20A N2A . 1.427(18)
C21A C22A . 1.381(18)
C22A C23A . 1.408(18)
C23A C24A . 1.377(18)
C23A C26A . 1.473(18)
C24A C25A . 1.385(18)
C26A O4A . 1.25(2)
C26A N4A . 1.308(19)
N4A O3A . 1.399(19)
C27 O5 . 1.192(14)
C27 N5 . 1.34(2)
C28 N5 . 1.442(16)
C29 N5 . 1.448(19)
C27A O5A . 1.203(15)
C27A N5A . 1.35(2)
C28A N5A . 1.433(17)
C29A N5A . 1.44(2)
O8 C37 . 1.387(13)
O8 C36 . 1.397(14)
C35 C36 . 1.597(14)
C37 C38 . 1.607(15)
O8A C36A . 1.399(18)
O8A C37A . 1.478(18)
C35A C36A . 1.623(19)
C37A C38A . 1.656(19)
C30 O6 . 1.192(13)
C30 N6 . 1.248(14)
C31 N6 . 1.335(13)
C32 N6 . 1.458(16)
O7 C33 . 1.279(17)
O7 C33 2_755 1.279(17)
C33 C34 . 1.39(2)
F1 P1 . 1.551(7)
F2 P1 . 1.593(8)
F3 P1 . 1.563(7)
P1 F1 5_556 1.551(7)
P1 F3 5_556 1.563(7)
P1 F2 5_556 1.593(8)
