#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:05:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024603.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_7024603
loop_
_publ_author_name
'Castiñeiras, Alfonso'
'Pedrido, Rosa'
_publ_section_title
;
 A thiosemicarbazone ligand functionalized by a phosphine group:
 reactivity toward coinage metal ions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3572
_journal_page_last               3584
_journal_paper_doi               10.1039/b918962a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C44 H44 Cu N6 P2 S2, 3(C H4 O), H2 O, Br'
_chemical_formula_sum            'C47 H58 Br Cu N6 O4 P2 S2'
_chemical_formula_weight         1040.50
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.934(2)
_cell_angle_beta                 108.640(2)
_cell_angle_gamma                90.659(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9915(5)
_cell_length_b                   13.4928(5)
_cell_length_c                   14.8606(5)
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.565
_cell_measurement_theta_min      2.300
_cell_volume                     2452.33(16)
_computing_cell_refinement       'APEX2 Software (Nruker, 2005)'
_computing_data_collection       'APEX2 Software (Nruker, 2005)'
_computing_data_reduction        'APEX2 Software (Nruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            109082
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.782
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0442
_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)+(0.0582P)²+4.0987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                8899
_reflns_number_total             10808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918962a.txt
_cod_data_source_block           07rp01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2452.33(15)
_cod_database_code               7024603
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 0.15562(3) 0.10249(2) 0.71359(2) 0.01103(9) Uani 1 1 d .
S1 S 0.01864(6) 0.12201(5) 0.57477(5) 0.01753(15) Uani 1 1 d .
S2 S 0.30735(7) 0.52510(5) 0.86281(7) 0.02843(19) Uani 1 1 d .
P1 P 0.31121(5) 0.03693(5) 0.70569(5) 0.01042(14) Uani 1 1 d .
P2 P 0.09036(5) 0.08650(5) 0.83344(5) 0.01024(14) Uani 1 1 d .
N12 N 0.22500(18) 0.23512(16) 0.68710(16) 0.0127(4) Uani 1 1 d .
N13 N 0.15223(19) 0.28667(17) 0.62206(17) 0.0174(5) Uani 1 1 d .
H13A H 0.1721 0.3398 0.6103 0.021 Uiso 1 1 d R
N14 N -0.0118(2) 0.29850(19) 0.50898(18) 0.0224(5) Uani 1 1 d .
H14A H 0.0079 0.3486 0.5098 0.027 Uiso 1 1 d R
N22 N 0.08771(19) 0.31289(16) 0.83400(17) 0.0157(5) Uani 1 1 d .
N23 N 0.1444(2) 0.39321(17) 0.81994(18) 0.0190(5) Uani 1 1 d .
H23A H 0.1195 0.4271 0.7838 0.023 Uiso 1 1 d R
N24 N 0.2817(2) 0.37355(18) 0.95769(19) 0.0224(5) Uani 1 1 d .
H24A H 0.2438 0.3313 0.9649 0.027 Uiso 1 1 d R
C11 C 0.4137(2) 0.12135(19) 0.79556(18) 0.0120(5) Uani 1 1 d .
C12 C 0.4969(2) 0.0839(2) 0.86692(19) 0.0153(5) Uani 1 1 d .
H12 H 0.5031 0.0153 0.8666 0.018 Uiso 1 1 d R
C13 C 0.5715(2) 0.1479(2) 0.9392(2) 0.0199(6) Uani 1 1 d .
H13 H 0.6252 0.1216 0.9874 0.024 Uiso 1 1 d R
C14 C 0.5654(2) 0.2499(2) 0.9388(2) 0.0222(6) Uani 1 1 d .
H14 H 0.6157 0.2925 0.9861 0.027 Uiso 1 1 d R
C15 C 0.4837(2) 0.2886(2) 0.8676(2) 0.0191(6) Uani 1 1 d .
H15 H 0.4810 0.3574 0.8666 0.023 Uiso 1 1 d R
C16 C 0.4052(2) 0.2260(2) 0.7970(2) 0.0148(5) Uani 1 1 d .
C17 C 0.3208(2) 0.2758(2) 0.7280(2) 0.0164(5) Uani 1 1 d .
H17 H 0.3334 0.3370 0.7160 0.020 Uiso 1 1 d R
C18 C 0.0541(2) 0.2420(2) 0.56836(19) 0.0160(5) Uani 1 1 d .
C19 C -0.1253(3) 0.2702(2) 0.4538(2) 0.0275(7) Uani 1 1 d .
H19A H -0.1308 0.2005 0.4282 0.033 Uiso 1 1 d R
H19B H -0.1489 0.3094 0.4003 0.033 Uiso 1 1 d R
C20 C -0.1993(3) 0.2858(3) 0.5135(3) 0.0379(9) Uani 1 1 d .
H20A H -0.1778 0.2453 0.5653 0.045 Uiso 1 1 d R
H20B H -0.2729 0.2674 0.4747 0.045 Uiso 1 1 d R
H20C H -0.1944 0.3548 0.5387 0.045 Uiso 1 1 d R
C21 C 0.3583(2) -0.08793(19) 0.72527(18) 0.0120(5) Uani 1 1 d .
C22 C 0.3160(2) -0.1430(2) 0.7810(2) 0.0175(6) Uani 1 1 d .
H22 H 0.2693 -0.1137 0.8109 0.021 Uiso 1 1 d R
C23 C 0.3431(2) -0.2413(2) 0.7921(2) 0.0206(6) Uani 1 1 d .
H23 H 0.3159 -0.2771 0.8304 0.025 Uiso 1 1 d R
C24 C 0.4112(2) -0.2862(2) 0.7459(2) 0.0191(6) Uani 1 1 d .
H24 H 0.4283 -0.3525 0.7523 0.023 Uiso 1 1 d R
C25 C 0.4536(2) -0.2322(2) 0.6901(2) 0.0176(6) Uani 1 1 d .
H25 H 0.4992 -0.2620 0.6593 0.021 Uiso 1 1 d R
C26 C 0.4277(2) -0.1333(2) 0.6806(2) 0.0156(5) Uani 1 1 d .
H26 H 0.4570 -0.0970 0.6440 0.019 Uiso 1 1 d R
C31 C 0.3323(2) 0.0559(2) 0.59331(19) 0.0131(5) Uani 1 1 d .
C32 C 0.2530(2) 0.0131(3) 0.5111(2) 0.0238(7) Uani 1 1 d .
H32 H 0.1936 -0.0225 0.5160 0.029 Uiso 1 1 d R
C33 C 0.2615(3) 0.0227(3) 0.4216(2) 0.0326(8) Uani 1 1 d .
H33 H 0.2091 -0.0077 0.3668 0.039 Uiso 1 1 d R
C34 C 0.3488(3) 0.0778(3) 0.4144(2) 0.0322(8) Uani 1 1 d .
H34 H 0.3538 0.0861 0.3546 0.039 Uiso 1 1 d R
C35 C 0.4283(3) 0.1206(3) 0.4959(2) 0.0325(8) Uani 1 1 d .
H35 H 0.4870 0.1572 0.4910 0.039 Uiso 1 1 d R
C36 C 0.4205(3) 0.1088(2) 0.5852(2) 0.0216(6) Uani 1 1 d .
H36 H 0.4748 0.1366 0.6400 0.026 Uiso 1 1 d R
C41 C -0.0477(2) 0.12604(19) 0.81929(18) 0.0116(5) Uani 1 1 d .
C42 C -0.1245(2) 0.0603(2) 0.83349(18) 0.0131(5) Uani 1 1 d .
H42 H -0.1030 -0.0013 0.8539 0.016 Uiso 1 1 d R
C43 C -0.2314(2) 0.0853(2) 0.81767(19) 0.0174(6) Uani 1 1 d .
H43 H -0.2804 0.0413 0.8288 0.021 Uiso 1 1 d R
C44 C -0.2655(2) 0.1761(2) 0.7854(2) 0.0197(6) Uani 1 1 d .
H44 H -0.3376 0.1924 0.7735 0.024 Uiso 1 1 d R
C45 C -0.1915(2) 0.2422(2) 0.7708(2) 0.0196(6) Uani 1 1 d .
H45 H -0.2147 0.3029 0.7489 0.023 Uiso 1 1 d R
C46 C -0.0824(2) 0.2192(2) 0.78886(19) 0.0145(5) Uani 1 1 d .
C47 C -0.0102(2) 0.2984(2) 0.7784(2) 0.0165(6) Uani 1 1 d .
H47 H -0.0375 0.3343 0.7365 0.020 Uiso 1 1 d R
C48 C 0.2422(2) 0.4250(2) 0.8832(2) 0.0205(6) Uani 1 1 d .
C49 C 0.3820(2) 0.4012(2) 1.0362(2) 0.0259(7) Uani 1 1 d .
H49A H 0.4316 0.4371 1.0128 0.031 Uiso 1 1 d R
H49B H 0.4162 0.3411 1.0592 0.031 Uiso 1 1 d R
C50 C 0.3624(3) 0.4651(3) 1.1178(3) 0.0346(8) Uani 1 1 d .
H50A H 0.3285 0.5247 1.0953 0.052 Uiso 1 1 d R
H50B H 0.4306 0.4826 1.1671 0.052 Uiso 1 1 d R
H50C H 0.3158 0.4289 1.1429 0.052 Uiso 1 1 d R
C51 C 0.1670(2) 0.13095(18) 0.95742(18) 0.0114(5) Uani 1 1 d .
C52 C 0.1168(2) 0.1710(2) 1.0217(2) 0.0157(5) Uani 1 1 d .
H52 H 0.0417 0.1763 1.0015 0.019 Uiso 1 1 d R
C53 C 0.1777(2) 0.2033(2) 1.1161(2) 0.0194(6) Uani 1 1 d .
H53 H 0.1435 0.2303 1.1586 0.023 Uiso 1 1 d R
C54 C 0.2899(2) 0.1950(2) 1.1464(2) 0.0189(6) Uani 1 1 d .
H54 H 0.3308 0.2162 1.2095 0.023 Uiso 1 1 d R
C55 C 0.3409(2) 0.1554(2) 1.0830(2) 0.0176(6) Uani 1 1 d .
H55 H 0.4159 0.1499 1.1036 0.021 Uiso 1 1 d R
C56 C 0.2803(2) 0.1238(2) 0.9886(2) 0.0146(5) Uani 1 1 d .
H56 H 0.3149 0.0978 0.9461 0.018 Uiso 1 1 d R
C61 C 0.0786(2) -0.04862(19) 0.83635(19) 0.0123(5) Uani 1 1 d .
C62 C 0.0302(2) -0.1076(2) 0.7489(2) 0.0175(6) Uani 1 1 d .
H62 H -0.0013 -0.0774 0.6936 0.021 Uiso 1 1 d R
C63 C 0.0294(2) -0.2106(2) 0.7447(2) 0.0211(6) Uani 1 1 d .
H63 H -0.0043 -0.2492 0.6869 0.025 Uiso 1 1 d R
C64 C 0.0785(2) -0.2567(2) 0.8263(2) 0.0200(6) Uani 1 1 d .
H64 H 0.0799 -0.3259 0.8226 0.024 Uiso 1 1 d R
C65 C 0.1254(2) -0.1990(2) 0.9131(2) 0.0183(6) Uani 1 1 d .
H65 H 0.1574 -0.2296 0.9681 0.022 Uiso 1 1 d R
C66 C 0.1248(2) -0.0950(2) 0.9182(2) 0.0146(5) Uani 1 1 d .
H66 H 0.1554 -0.0565 0.9768 0.018 Uiso 1 1 d R
O2 O 0.1481(3) 0.4752(3) 0.2163(2) 0.0680(10) Uani 1 1 d .
H2 H 0.1044 0.4843 0.2576 0.082 Uiso 1 1 d R
C2 C 0.0796(4) 0.4712(3) 0.1194(3) 0.0487(10) Uani 1 1 d .
H2A H 0.0075 0.4886 0.1173 0.073 Uiso 1 1 d R
H2B H 0.0772 0.4048 0.0883 0.073 Uiso 1 1 d R
H2C H 0.1083 0.5172 0.0874 0.073 Uiso 1 1 d R
O3 O 0.5185(4) 0.5180(3) 0.3668(3) 0.0868(12) Uani 1 1 d .
H3 H 0.5928 0.5322 0.4061 0.104 Uiso 1 1 d R
C3 C 0.4592(6) 0.6067(5) 0.3696(5) 0.098(2) Uani 1 1 d .
H3A H 0.4264 0.6068 0.4190 0.147 Uiso 1 1 d R
H3B H 0.5073 0.6647 0.3820 0.147 Uiso 1 1 d R
H3C H 0.4035 0.6077 0.3090 0.147 Uiso 1 1 d R
O4 O 0.3320(4) 0.3884(4) 0.3296(3) 0.1074(17) Uani 1 1 d .
H4 H 0.2852 0.4365 0.2961 0.129 Uiso 1 1 d R
C4 C 0.2958(7) 0.3626(7) 0.4025(5) 0.118(3) Uani 1 1 d .
H4A H 0.2511 0.3021 0.3813 0.178 Uiso 1 1 d R
H4B H 0.3571 0.3527 0.4570 0.178 Uiso 1 1 d R
H4C H 0.2541 0.4152 0.4197 0.178 Uiso 1 1 d R
O1 O 0.2456(3) 0.4760(2) 0.6082(2) 0.0571(9) Uani 1 1 d .
H1A H 0.1987 0.5103 0.6467 0.068 Uiso 1 1 d R
H1B H 0.1971 0.4461 0.5382 0.068 Uiso 1 1 d R
Br1 Br 0.00336(4) 0.47680(2) 0.35769(3) 0.03978(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N12 Cu1 P2 126.09(6) y
N12 Cu1 P1 83.67(6) y
P2 Cu1 P1 123.36(3) y
N12 Cu1 S1 84.39(6) y
P2 Cu1 S1 111.35(3) y
P1 Cu1 S1 119.39(3) y
C18 S1 Cu1 96.37(10) ?
C21 P1 C31 103.02(12) ?
C21 P1 C11 105.38(12) ?
C31 P1 C11 104.32(12) ?
C21 P1 Cu1 129.09(9) ?
C31 P1 Cu1 110.89(9) ?
C11 P1 Cu1 101.72(8) ?
C51 P2 C41 104.09(12) ?
C51 P2 C61 102.48(12) ?
C41 P2 C61 103.29(12) ?
C51 P2 Cu1 122.35(9) ?
C41 P2 Cu1 117.62(9) ?
C61 P2 Cu1 104.39(8) ?
C17 N12 N13 117.3(2) ?
C17 N12 Cu1 129.20(19) ?
N13 N12 Cu1 113.30(16) ?
C18 N13 N12 119.6(2) ?
C18 N13 H13A 120.7 ?
N12 N13 H13A 119.0 ?
C18 N14 C19 124.2(3) ?
C18 N14 H14A 116.6 ?
C19 N14 H14A 118.6 ?
C47 N22 N23 115.7(2) ?
C48 N23 N22 120.9(2) ?
C48 N23 H23A 115.6 ?
N22 N23 H23A 122.5 ?
C48 N24 C49 124.5(2) ?
C48 N24 H24A 117.9 ?
C49 N24 H24A 116.7 ?
C12 C11 C16 118.9(2) ?
C12 C11 P1 120.7(2) ?
C16 C11 P1 120.3(2) ?
C11 C12 C13 121.1(3) ?
C11 C12 H12 119.4 ?
C13 C12 H12 119.5 ?
C14 C13 C12 120.1(3) ?
C14 C13 H13 120.0 ?
C12 C13 H13 120.0 ?
C13 C14 C15 119.6(3) ?
C13 C14 H14 120.2 ?
C15 C14 H14 120.2 ?
C14 C15 C16 121.3(3) ?
C14 C15 H15 119.4 ?
C16 C15 H15 119.4 ?
C15 C16 C11 119.0(3) ?
C15 C16 C17 116.1(2) ?
C11 C16 C17 124.9(2) ?
N12 C17 C16 121.6(2) ?
N12 C17 H17 117.8 ?
C16 C17 H17 120.5 ?
N14 C18 N13 115.2(2) ?
N14 C18 S1 122.0(2) ?
N13 C18 S1 122.8(2) ?
N14 C19 C20 112.0(3) ?
N14 C19 H19A 109.2 ?
C20 C19 H19A 109.2 ?
N14 C19 H19B 109.2 ?
C20 C19 H19B 109.2 ?
H19A C19 H19B 107.9 ?
C19 C20 H20A 109.4 ?
C19 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C19 C20 H20C 109.4 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C26 C21 C22 118.9(2) ?
C26 C21 P1 122.5(2) ?
C22 C21 P1 118.4(2) ?
C23 C22 C21 120.5(3) ?
C23 C22 H22 119.7 ?
C21 C22 H22 119.7 ?
C22 C23 C24 120.0(3) ?
C22 C23 H23 120.0 ?
C24 C23 H23 120.0 ?
C25 C24 C23 120.0(3) ?
C25 C24 H24 120.0 ?
C23 C24 H24 120.0 ?
C24 C25 C26 119.8(3) ?
C24 C25 H25 120.1 ?
C26 C25 H25 120.1 ?
C25 C26 C21 120.8(3) ?
C25 C26 H26 119.6 ?
C21 C26 H26 119.6 ?
C32 C31 C36 119.2(3) ?
C32 C31 P1 116.0(2) ?
C36 C31 P1 124.8(2) ?
C31 C32 C33 120.6(3) ?
C31 C32 H32 119.7 ?
C33 C32 H32 119.7 ?
C34 C33 C32 119.6(3) ?
C34 C33 H33 120.2 ?
C32 C33 H33 120.2 ?
C35 C34 C33 120.2(3) ?
C35 C34 H34 119.9 ?
C33 C34 H34 119.9 ?
C34 C35 C36 119.9(3) ?
C34 C35 H35 120.1 ?
C36 C35 H35 120.0 ?
C35 C36 C31 120.5(3) ?
C35 C36 H36 119.8 ?
C31 C36 H36 119.7 ?
C42 C41 C46 118.1(2) ?
C42 C41 P2 119.9(2) ?
C46 C41 P2 121.9(2) ?
C43 C42 C41 121.4(3) ?
C43 C42 H42 119.3 ?
C41 C42 H42 119.3 ?
C42 C43 C44 120.1(3) ?
C42 C43 H43 120.0 ?
C44 C43 H43 119.9 ?
C45 C44 C43 119.6(3) ?
C45 C44 H44 120.2 ?
C43 C44 H44 120.2 ?
C44 C45 C46 121.0(3) ?
C44 C45 H45 119.5 ?
C46 C45 H45 119.5 ?
C45 C46 C41 119.6(2) ?
C45 C46 C47 115.9(2) ?
C41 C46 C47 124.4(2) ?
N22 C47 C46 121.7(3) ?
N22 C47 H47 122.2 ?
C46 C47 H47 116.0 ?
N24 C48 N23 117.1(2) ?
N24 C48 S2 124.2(2) ?
N23 C48 S2 118.7(2) ?
N24 C49 C50 112.3(3) ?
N24 C49 H49A 109.1 ?
C50 C49 H49A 109.1 ?
N24 C49 H49B 109.1 ?
C50 C49 H49B 109.1 ?
H49A C49 H49B 107.9 ?
C49 C50 H50A 109.5 ?
C49 C50 H50B 109.5 ?
H50A C50 H50B 109.5 ?
C49 C50 H50C 109.5 ?
H50A C50 H50C 109.5 ?
H50B C50 H50C 109.5 ?
C52 C51 C56 119.2(2) ?
C52 C51 P2 122.2(2) ?
C56 C51 P2 118.7(2) ?
C51 C52 C53 120.7(3) ?
C51 C52 H52 119.7 ?
C53 C52 H52 119.7 ?
C54 C53 C52 119.7(3) ?
C54 C53 H53 120.2 ?
C52 C53 H53 120.2 ?
C55 C54 C53 120.2(3) ?
C55 C54 H54 119.9 ?
C53 C54 H54 119.9 ?
C54 C55 C56 120.2(3) ?
C54 C55 H55 119.9 ?
C56 C55 H55 119.9 ?
C55 C56 C51 120.1(2) ?
C55 C56 H56 119.9 ?
C51 C56 H56 120.0 ?
C66 C61 C62 119.2(2) ?
C66 C61 P2 123.2(2) ?
C62 C61 P2 117.3(2) ?
C63 C62 C61 120.1(3) ?
C63 C62 H62 120.0 ?
C61 C62 H62 120.0 ?
C62 C63 C64 120.6(3) ?
C62 C63 H63 119.7 ?
C64 C63 H63 119.7 ?
C65 C64 C63 119.7(3) ?
C65 C64 H64 120.2 ?
C63 C64 H64 120.2 ?
C64 C65 C66 120.0(3) ?
C64 C65 H65 120.0 ?
C66 C65 H65 120.0 ?
C61 C66 C65 120.4(3) ?
C61 C66 H66 119.8 ?
C65 C66 H66 119.8 ?
C2 O2 H2 109.1 ?
O2 C2 H2A 109.8 ?
O2 C2 H2B 109.3 ?
H2A C2 H2B 109.5 ?
O2 C2 H2C 109.3 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C3 O3 H3 108.8 ?
O3 C3 H3A 109.6 ?
O3 C3 H3B 110.0 ?
H3A C3 H3B 109.5 ?
O3 C3 H3C 108.8 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C4 O4 H4 109.0 ?
O4 C4 H4A 109.5 ?
O4 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
O4 C4 H4C 109.4 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
H1A O1 H1B 111.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N12 2.123(2) y
Cu1 P2 2.2311(7) y
Cu1 P1 2.2480(7) y
Cu1 S1 2.2952(7) y
S1 C18 1.698(3) ?
S2 C48 1.690(3) ?
P1 C21 1.819(3) ?
P1 C31 1.819(3) ?
P1 C11 1.836(3) ?
P2 C51 1.825(3) ?
P2 C41 1.831(3) ?
P2 C61 1.834(3) ?
N12 C17 1.285(4) ?
N12 N13 1.372(3) ?
N13 C18 1.363(4) ?
N13 H13A 0.8137 ?
N14 C18 1.328(4) ?
N14 C19 1.463(4) ?
N14 H14A 0.7174 ?
N22 C47 1.276(4) ?
N22 N23 1.374(3) ?
N23 C48 1.349(4) ?
N23 H23A 0.7385 ?
N24 C48 1.332(4) ?
N24 C49 1.458(4) ?
N24 H24A 0.7872 ?
C11 C12 1.392(4) ?
C11 C16 1.416(4) ?
C12 C13 1.400(4) ?
C12 H12 0.9300 ?
C13 C14 1.380(4) ?
C13 H13 0.9301 ?
C14 C15 1.388(4) ?
C14 H14 0.9301 ?
C15 C16 1.403(4) ?
C15 H15 0.9300 ?
C16 C17 1.464(4) ?
C17 H17 0.8875 ?
C19 C20 1.506(5) ?
C19 H19A 0.9700 ?
C19 H19B 0.9700 ?
C20 H20A 0.9600 ?
C20 H20B 0.9600 ?
C20 H20C 0.9600 ?
C21 C26 1.393(4) ?
C21 C22 1.396(4) ?
C22 C23 1.389(4) ?
C22 H22 0.9300 ?
C23 C24 1.391(4) ?
C23 H23 0.9300 ?
C24 C25 1.389(4) ?
C24 H24 0.9299 ?
C25 C26 1.390(4) ?
C25 H25 0.9300 ?
C26 H26 0.9301 ?
C31 C32 1.387(4) ?
C31 C36 1.388(4) ?
C32 C33 1.388(4) ?
C32 H32 0.9299 ?
C33 C34 1.388(5) ?
C33 H33 0.9300 ?
C34 C35 1.382(5) ?
C34 H34 0.9301 ?
C35 C36 1.387(4) ?
C35 H35 0.9299 ?
C36 H36 0.9300 ?
C41 C42 1.407(4) ?
C41 C46 1.410(4) ?
C42 C43 1.384(4) ?
C42 H42 0.9300 ?
C43 C44 1.387(4) ?
C43 H43 0.9301 ?
C44 C45 1.385(4) ?
C44 H44 0.9301 ?
C45 C46 1.401(4) ?
C45 H45 0.9301 ?
C46 C47 1.466(4) ?
C47 H47 0.8215 ?
C49 C50 1.505(5) ?
C49 H49A 0.9700 ?
C49 H49B 0.9700 ?
C50 H50A 0.9601 ?
C50 H50B 0.9600 ?
C50 H50C 0.9600 ?
C51 C52 1.389(4) ?
C51 C56 1.402(4) ?
C52 C53 1.393(4) ?
C52 H52 0.9299 ?
C53 C54 1.391(4) ?
C53 H53 0.9300 ?
C54 C55 1.384(4) ?
C54 H54 0.9301 ?
C55 C56 1.390(4) ?
C55 H55 0.9300 ?
C56 H56 0.9299 ?
C61 C66 1.390(4) ?
C61 C62 1.404(4) ?
C62 C63 1.384(4) ?
C62 H62 0.9300 ?
C63 C64 1.391(4) ?
C63 H63 0.9300 ?
C64 C65 1.385(4) ?
C64 H64 0.9299 ?
C65 C66 1.399(4) ?
C65 H65 0.9300 ?
C66 H66 0.9300 ?
O2 C2 1.425(5) ?
O2 H2 0.9599 ?
C2 H2A 0.9599 ?
C2 H2B 0.9599 ?
C2 H2C 0.9600 ?
O3 C3 1.436(7) ?
O3 H3 0.9600 ?
C3 H3A 0.9600 ?
C3 H3B 0.9600 ?
C3 H3C 0.9600 ?
O4 C4 1.383(9) ?
O4 H4 0.9599 ?
C4 H4A 0.9600 ?
C4 H4B 0.9600 ?
C4 H4C 0.9599 ?
O1 H1A 1.0427 ?
O1 H1B 1.0634 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13A O1 0.81 2.07 2.870(4) 168.2 .
N14 H14A Br1 0.72 2.95 3.426(3) 126.9 2_566
N14 H14A Br1 0.72 2.97 3.503(3) 133.4 .
N23 H23A Br1 0.74 2.67 3.395(3) 168.7 2_566
O2 H2 Br1 0.96 2.29 3.236(3) 170.0 .
O3 H3 O1 0.96 2.18 2.966(6) 138.4 2_666
O4 H4 O2 0.96 1.91 2.795(6) 152.2 .
O1 H1A Br1 1.04 2.61 3.486(3) 141.0 2_566
O1 H1B Br1 1.06 3.10 4.035(4) 146.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N12 Cu1 S1 C18 -14.43(11)
P2 Cu1 S1 C18 112.24(10)
P1 Cu1 S1 C18 -93.91(10)
N12 Cu1 P1 C21 176.26(12)
P2 Cu1 P1 C21 46.74(11)
S1 Cu1 P1 C21 -103.84(11)
N12 Cu1 P1 C31 -55.36(11)
P2 Cu1 P1 C31 175.11(9)
S1 Cu1 P1 C31 24.54(10)
N12 Cu1 P1 C11 55.10(10)
P2 Cu1 P1 C11 -74.43(9)
S1 Cu1 P1 C11 135.00(9)
N12 Cu1 P2 C51 -49.48(13)
P1 Cu1 P2 C51 58.96(11)
S1 Cu1 P2 C51 -148.40(10)
N12 Cu1 P2 C41 81.56(12)
P1 Cu1 P2 C41 -170.00(10)
S1 Cu1 P2 C41 -17.36(10)
N12 Cu1 P2 C61 -164.73(11)
P1 Cu1 P2 C61 -56.29(9)
S1 Cu1 P2 C61 96.34(9)
P2 Cu1 N12 C17 78.6(2)
P1 Cu1 N12 C17 -48.5(2)
S1 Cu1 N12 C17 -169.0(2)
P2 Cu1 N12 N13 -95.70(17)
P1 Cu1 N12 N13 137.16(17)
S1 Cu1 N12 N13 16.70(16)
C17 N12 N13 C18 172.2(2)
Cu1 N12 N13 C18 -12.8(3)
C47 N22 N23 C48 169.7(3)
C21 P1 C11 C12 -7.7(2)
C31 P1 C11 C12 -115.8(2)
Cu1 P1 C11 C12 128.8(2)
C21 P1 C11 C16 176.5(2)
C31 P1 C11 C16 68.3(2)
Cu1 P1 C11 C16 -47.1(2)
C16 C11 C12 C13 -0.1(4)
P1 C11 C12 C13 -176.0(2)
C11 C12 C13 C14 -2.0(4)
C12 C13 C14 C15 1.2(4)
C13 C14 C15 C16 1.7(4)
C14 C15 C16 C11 -3.8(4)
C14 C15 C16 C17 177.7(3)
C12 C11 C16 C15 2.9(4)
P1 C11 C16 C15 178.9(2)
C12 C11 C16 C17 -178.6(2)
P1 C11 C16 C17 -2.7(4)
N13 N12 C17 C16 -178.7(2)
Cu1 N12 C17 C16 7.2(4)
C15 C16 C17 N12 -151.2(3)
C11 C16 C17 N12 30.3(4)
C19 N14 C18 N13 -172.0(3)
C19 N14 C18 S1 9.1(4)
N12 N13 C18 N14 178.5(2)
N12 N13 C18 S1 -2.6(4)
Cu1 S1 C18 N14 -167.0(2)
Cu1 S1 C18 N13 14.2(2)
C18 N14 C19 C20 79.1(4)
C31 P1 C21 C26 20.2(2)
C11 P1 C21 C26 -88.9(2)
Cu1 P1 C21 C26 151.42(18)
C31 P1 C21 C22 -154.5(2)
C11 P1 C21 C22 96.5(2)
Cu1 P1 C21 C22 -23.2(3)
C26 C21 C22 C23 0.3(4)
P1 C21 C22 C23 175.2(2)
C21 C22 C23 C24 -1.3(4)
C22 C23 C24 C25 1.2(4)
C23 C24 C25 C26 -0.1(4)
C24 C25 C26 C21 -0.9(4)
C22 C21 C26 C25 0.8(4)
P1 C21 C26 C25 -173.8(2)
C21 P1 C31 C32 80.6(2)
C11 P1 C31 C32 -169.6(2)
Cu1 P1 C31 C32 -60.8(2)
C21 P1 C31 C36 -99.1(3)
C11 P1 C31 C36 10.8(3)
Cu1 P1 C31 C36 119.5(2)
C36 C31 C32 C33 0.0(5)
P1 C31 C32 C33 -179.7(3)
C31 C32 C33 C34 -1.6(5)
C32 C33 C34 C35 1.8(6)
C33 C34 C35 C36 -0.4(6)
C34 C35 C36 C31 -1.2(5)
C32 C31 C36 C35 1.4(5)
P1 C31 C36 C35 -178.9(3)
C51 P2 C41 C42 -93.5(2)
C61 P2 C41 C42 13.2(2)
Cu1 P2 C41 C42 127.55(19)
C51 P2 C41 C46 90.3(2)
C61 P2 C41 C46 -163.0(2)
Cu1 P2 C41 C46 -48.7(2)
C46 C41 C42 C43 0.4(4)
P2 C41 C42 C43 -175.9(2)
C41 C42 C43 C44 1.2(4)
C42 C43 C44 C45 -1.2(4)
C43 C44 C45 C46 -0.4(4)
C44 C45 C46 C41 2.1(4)
C44 C45 C46 C47 -175.1(3)
C42 C41 C46 C45 -2.0(4)
P2 C41 C46 C45 174.2(2)
C42 C41 C46 C47 174.9(2)
P2 C41 C46 C47 -8.8(4)
N23 N22 C47 C46 -176.3(2)
C45 C46 C47 N22 143.1(3)
C41 C46 C47 N22 -34.0(4)
C49 N24 C48 N23 -175.5(3)
C49 N24 C48 S2 5.5(4)
N22 N23 C48 N24 1.7(4)
N22 N23 C48 S2 -179.21(19)
C48 N24 C49 C50 92.0(4)
C41 P2 C51 C52 8.3(2)
C61 P2 C51 C52 -99.0(2)
Cu1 P2 C51 C52 144.76(19)
C41 P2 C51 C56 -172.0(2)
C61 P2 C51 C56 80.6(2)
Cu1 P2 C51 C56 -35.6(2)
C56 C51 C52 C53 -0.3(4)
P2 C51 C52 C53 179.4(2)
C51 C52 C53 C54 -0.3(4)
C52 C53 C54 C55 0.4(4)
C53 C54 C55 C56 0.1(4)
C54 C55 C56 C51 -0.7(4)
C52 C51 C56 C55 0.8(4)
P2 C51 C56 C55 -178.9(2)
C51 P2 C61 C66 -1.9(2)
C41 P2 C61 C66 -109.9(2)
Cu1 P2 C61 C66 126.6(2)
C51 P2 C61 C62 -175.1(2)
C41 P2 C61 C62 77.0(2)
Cu1 P2 C61 C62 -46.6(2)
C66 C61 C62 C63 -0.3(4)
P2 C61 C62 C63 173.1(2)
C61 C62 C63 C64 -1.6(4)
C62 C63 C64 C65 2.2(4)
C63 C64 C65 C66 -1.0(4)
C62 C61 C66 C65 1.5(4)
P2 C61 C66 C65 -171.4(2)
C64 C65 C66 C61 -0.9(4)
