#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:06:23 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705545.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_7705545
loop_
_publ_author_name
'Pan, Xun'
'Kuang, Xiao-Nan'
'Zhu, Ning'
'Wang, Guo'
'Yang, Yu-Ping'
'Liu, Jian-Ming'
'Li, Zhong-Feng'
'Xin, Xiu-Lan'
'Han, Hong-Liang'
'Jin, Qiong-Hua'
'Ren, Zhi-Gang'
'Zhang, Jiang-Wei'
_publ_section_title
;
 Terahertz time-domain absorption spectra of Cu(I) complexes bearing
 tetraphosphine ligands: the bridge between the C-Hπ and ππ
 interactions and photoluminescence properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14941
_journal_page_last               14950
_journal_paper_doi               10.1039/d0dt02542a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C102 H84 Cu2 N6 P4, 2(Cl O4), C4 H10 O, 2(C H4 O)'
_chemical_formula_sum            'C108 H102 Cl2 Cu2 N6 O11 P4'
_chemical_formula_weight         1981.81
_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   geom
_audit_creation_date             2020-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.673(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.806(3)
_cell_length_b                   15.506(2)
_cell_length_c                   32.903(4)
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    108.30(10)
_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      3.249
_cell_volume                     9819(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      108.30(10)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1680
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24080
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.249
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2606
_refine_ls_R_factor_gt           0.1192
_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)+(0.1149P)²+26.3267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.3237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3686
_reflns_number_total             9358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02542a6.cif
_cod_data_source_block           exp_5402
_cod_depositor_comments
'Adding full bibliography for 7705544--7705547.cif.'
_cod_original_cell_volume        9818(2)
_cod_database_code               7705545
_shelx_shelxl_version_number     2018/3
_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_max   0.947
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C46-C51
 1.44 with sigma of 0.01
 C54-O6
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C43, C44, C23, C24, C25, C26, Cu1, P1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O6) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C52(H52A,H52B)
5.b Me refined with riding coordinates:
 C53(H53A,H53B,H53C)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C9(H9), C1(H1), C2(H2), C24(H24), C42(H42), C45(H45),
 C21(H21), C12(H12), C26(H26), C30(H30), C18(H18), C29(H29), C44(H44), C15(H15),
  C22(H22), C43(H43), C41(H41), C49(H49), C11(H11), C47(H47), C23(H23),
 C51(H51), C50(H50), C14(H14), C28(H28), C17(H17), C27(H27), C48(H48), C16(H16),
  C39(H39), C37(H37), C38(H38), C35(H35), C36(H36)
5.d Tetrahedral OH refined with riding coordinates:
 O6(H6)
5.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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 0.32716(6) 0.02865(9) 0.09664(3) 0.0909(6) Uani 1 1 d . U . . .
P1 P 0.28316(13) -0.0947(2) 0.11305(6) 0.0842(10) Uani 1 1 d . U . . .
P2 P 0.31239(16) 0.0172(2) 0.02766(7) 0.1115(14) Uani 1 1 d . . . . .
Cl1 Cl 0.5646(2) 0.7411(4) 0.13731(11) 0.1416(16) Uani 1 1 d . . . . .
N1 N 0.4215(4) 0.0559(6) 0.1365(2) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.3067(5) 0.1526(7) 0.1125(2) 0.091(3) Uani 1 1 d . . . . .
C40 C 0.1899(6) -0.0987(10) 0.1113(3) 0.097(4) Uani 1 1 d . . . . .
C20 C 0.6337(5) 0.0891(8) 0.2589(3) 0.090(3) Uani 1 1 d . . . . .
H20 H 0.610719 0.038476 0.264835 0.108 Uiso 1 1 calc R U . . .
C10 C 0.4757(5) 0.0023(6) 0.1511(2) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.473331 -0.055564 0.141361 0.083 Uiso 1 1 calc R U . . .
N3 N 0.2601(5) -0.1465(7) 0.0317(2) 0.100(3) Uani 1 1 d . . . . .
C9 C 0.5340(4) 0.0297(7) 0.1797(3) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.571068 -0.009779 0.189263 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3753(6) 0.0562(8) 0.0002(3) 0.103(4) Uani 1 1 d . U . . .
C1 C 0.2477(6) 0.1991(9) 0.1002(3) 0.106(4) Uani 1 1 d . . . . .
H1 H 0.207827 0.172595 0.083013 0.127 Uiso 1 1 calc R U . . .
C19 C 0.6044(5) 0.1387(8) 0.2241(4) 0.088(3) Uani 1 1 d . . . . .
C2 C 0.2437(9) 0.2848(11) 0.1122(4) 0.119(5) Uani 1 1 d . . . . .
H2 H 0.201303 0.315668 0.103767 0.143 Uiso 1 1 calc R U . . .
C8 C 0.5401(4) 0.1123(7) 0.1946(3) 0.068(2) Uani 1 1 d . . . . .
C31 C 0.3033(6) -0.0942(9) 0.0102(3) 0.125(6) Uani 1 1 d . . . . .
H31A H 0.282308 -0.095378 -0.020276 0.150 Uiso 1 1 calc R U . . .
H31B H 0.349992 -0.120626 0.014914 0.150 Uiso 1 1 calc R U . . .
C6 C 0.4243(6) 0.1367(8) 0.1514(3) 0.081(3) Uani 1 1 d . . . . .
C46 C 0.2297(6) 0.0671(8) 0.0013(3) 0.107(5) Uani 1 1 d D . . . .
C7 C 0.4822(5) 0.1698(7) 0.1796(3) 0.080(3) Uani 1 1 d . . . . .
C24 C 0.6397(6) 0.2097(9) 0.2161(5) 0.122(5) Uani 1 1 d . U . . .
H24 H 0.621244 0.243712 0.192058 0.146 Uiso 1 1 calc R U . . .
O1 O 0.5903(4) 0.7055(7) 0.1041(3) 0.148(4) Uani 1 1 d . . . . .
C32 C 0.2247(5) -0.2157(8) 0.0062(3) 0.117(5) Uani 1 1 d . . . . .
H32A H 0.195044 -0.191088 -0.019730 0.140 Uiso 1 1 calc R U . . .
H32B H 0.193943 -0.245266 0.021448 0.140 Uiso 1 1 calc R U . . .
C42 C 0.0832(7) -0.0278(13) 0.1123(4) 0.150(7) Uani 1 1 d . . . . .
H42 H 0.057910 0.023719 0.113865 0.180 Uiso 1 1 calc R U . . .
C45 C 0.1579(7) -0.1808(10) 0.1106(3) 0.110(4) Uani 1 1 d . . . . .
H45 H 0.184339 -0.232155 0.111455 0.132 Uiso 1 1 calc R U . . .
C21 C 0.6950(6) 0.1125(10) 0.2844(4) 0.113(4) Uani 1 1 d . . . . .
H21 H 0.713895 0.079587 0.308817 0.136 Uiso 1 1 calc R U . . .
O2 O 0.5997(6) 0.8164(7) 0.1562(3) 0.153(4) Uani 1 1 d . . . . .
C3 C 0.3007(8) 0.3235(8) 0.1357(5) 0.105(5) Uani 1 1 d . . . . .
C12 C 0.4791(6) 0.2574(8) 0.1939(4) 0.104(4) Uani 1 1 d . . . . .
H12 H 0.516624 0.282231 0.213868 0.124 Uiso 1 1 calc R U . . .
C26 C 0.4330(7) 0.0950(9) 0.0224(4) 0.120(5) Uani 1 1 d . U . . .
H26 H 0.439116 0.100669 0.051808 0.144 Uiso 1 1 calc R U . . .
C33 C 0.2957(5) -0.1751(7) 0.0732(2) 0.095(4) Uani 1 1 d . . . . .
H33A H 0.345957 -0.181905 0.074678 0.114 Uiso 1 1 calc R U . . .
H33B H 0.277169 -0.231787 0.079172 0.114 Uiso 1 1 calc R U . . .
C13 C 0.2967(6) 0.4153(9) 0.1445(4) 0.122(5) Uani 1 1 d . . . . .
C30 C 0.3678(7) 0.0467(10) -0.0432(3) 0.135(6) Uani 1 1 d . . . . .
H30 H 0.326210 0.021687 -0.059314 0.163 Uiso 1 1 calc R U . . .
C18 C 0.3414(8) 0.4749(10) 0.1338(7) 0.207(10) Uani 1 1 d . . . . .
H18 H 0.378359 0.454506 0.122439 0.249 Uiso 1 1 calc R U . . .
C29 C 0.4167(8) 0.0714(10) -0.0626(4) 0.125(5) Uani 1 1 d . U . . .
H29 H 0.412350 0.059702 -0.091424 0.150 Uiso 1 1 calc R U . . .
C5 C 0.3618(6) 0.1890(7) 0.1360(3) 0.076(3) Uani 1 1 d . . . . .
C44 C 0.0858(8) -0.1843(12) 0.1087(3) 0.142(6) Uani 1 1 d . U . . .
H44 H 0.061932 -0.237860 0.106147 0.171 Uiso 1 1 calc R U . . .
C4 C 0.3605(7) 0.2751(8) 0.1485(4) 0.093(3) Uani 1 1 d . . . . .
C15 C 0.2406(7) 0.5333(10) 0.1710(5) 0.134(5) Uani 1 1 d . . . . .
H15 H 0.204400 0.553765 0.182895 0.161 Uiso 1 1 calc R U . . .
O3 O 0.4969(6) 0.7778(10) 0.1175(4) 0.210(6) Uani 1 1 d . . . . .
C22 C 0.7310(7) 0.1851(16) 0.2751(6) 0.156(8) Uani 1 1 d . . . . .
H22 H 0.775451 0.199522 0.292083 0.187 Uiso 1 1 calc R U . . .
C43 C 0.0510(8) -0.1072(14) 0.1105(4) 0.139(6) Uani 1 1 d . U . . .
H43 H 0.003048 -0.109098 0.110594 0.167 Uiso 1 1 calc R U . . .
C41 C 0.1536(5) -0.0242(10) 0.1117(3) 0.122(5) Uani 1 1 d . . . . .
H41 H 0.175971 0.030002 0.111700 0.147 Uiso 1 1 calc R U . . .
C49 C 0.1014(8) 0.1512(13) -0.0289(4) 0.143(7) Uani 1 1 d . . . . .
H49 H 0.057180 0.176395 -0.040236 0.172 Uiso 1 1 calc R U . . .
C11 C 0.4189(7) 0.3042(8) 0.1771(4) 0.103(4) Uani 1 1 d . . . . .
H11 H 0.417832 0.362214 0.186275 0.124 Uiso 1 1 calc R U . . .
O4 O 0.5552(10) 0.6822(7) 0.1648(4) 0.263(9) Uani 1 1 d . . . . .
C47 C 0.1694(7) 0.0334(10) 0.0027(5) 0.164(8) Uani 1 1 d . . . . .
H47 H 0.168889 -0.023674 0.013105 0.197 Uiso 1 1 calc R U . . .
C23 C 0.7024(9) 0.2327(12) 0.2427(7) 0.164(7) Uani 1 1 d . U . . .
H23 H 0.725073 0.283974 0.237391 0.196 Uiso 1 1 calc R U . . .
C51 C 0.2279(7) 0.1516(9) -0.0162(4) 0.135(5) Uani 1 1 d D U . . .
H51 H 0.269905 0.179834 -0.017636 0.162 Uiso 1 1 calc R U . . .
C50 C 0.1639(8) 0.1926(11) -0.0313(4) 0.139(5) Uani 1 1 d . U . . .
H50 H 0.162448 0.248628 -0.043187 0.167 Uiso 1 1 calc R U . . .
C14 C 0.2433(6) 0.4457(8) 0.1634(4) 0.107(4) Uani 1 1 d . . . . .
H14 H 0.210641 0.407109 0.170561 0.128 Uiso 1 1 calc R U . . .
C28 C 0.4758(8) 0.1159(11) -0.0385(5) 0.149(5) Uani 1 1 d . U . . .
H28 H 0.509562 0.137976 -0.051995 0.179 Uiso 1 1 calc R U . . .
C17 C 0.3348(9) 0.5619(10) 0.1387(7) 0.197(9) Uani 1 1 d . . . . .
H17 H 0.361255 0.601233 0.126643 0.237 Uiso 1 1 calc R U . . .
C27 C 0.4847(8) 0.1274(12) 0.0036(5) 0.170(8) Uani 1 1 d . . . . .
H27 H 0.524412 0.156314 0.019659 0.204 Uiso 1 1 calc R U . . .
C48 C 0.1080(7) 0.0751(13) -0.0099(6) 0.201(10) Uani 1 1 d . . . . .
H48 H 0.067532 0.048563 -0.004911 0.242 Uiso 1 1 calc R U . . .
C16 C 0.2870(9) 0.5930(9) 0.1624(7) 0.205(10) Uani 1 1 d . . . . .
H16 H 0.287457 0.651183 0.171469 0.246 Uiso 1 1 calc R U . . .
O5 O 0.500000 0.4669(8) 0.250000 0.151(5) Uani 1 2 d S T P . .
C34 C 0.3258(4) -0.1441(7) 0.1633(2) 0.073(3) Uani 1 1 d . . . . .
C39 C 0.3085(5) -0.1157(8) 0.1990(3) 0.101(4) Uani 1 1 d . . . . .
H39 H 0.271791 -0.075371 0.197196 0.122 Uiso 1 1 calc R U . . .
C37 C 0.3991(5) -0.1993(9) 0.2401(3) 0.102(4) Uani 1 1 d . . . . .
H37 H 0.424943 -0.217106 0.266930 0.123 Uiso 1 1 calc R U . . .
C38 C 0.3445(5) -0.1460(9) 0.2375(3) 0.101(4) Uani 1 1 d . . . . .
H38 H 0.330824 -0.129223 0.262140 0.121 Uiso 1 1 calc R U . . .
C35 C 0.3822(5) -0.2008(7) 0.1667(3) 0.089(3) Uani 1 1 d . . . . .
H35 H 0.395276 -0.220096 0.142256 0.107 Uiso 1 1 calc R U . . .
C53 C 0.6104(8) 0.4604(10) 0.2280(5) 0.155(6) Uani 1 1 d . . . . .
H53A H 0.644712 0.497453 0.219499 0.232 Uiso 1 1 calc R U . . .
H53B H 0.632918 0.428031 0.253145 0.232 Uiso 1 1 calc R U . . .
H53C H 0.590887 0.419990 0.205367 0.232 Uiso 1 1 calc R U . . .
C36 C 0.4184(6) -0.2284(9) 0.2056(3) 0.119(4) Uani 1 1 d . . . . .
H36 H 0.456363 -0.267102 0.208174 0.143 Uiso 1 1 calc R U . . .
O6 O 0.4255(8) 0.6498(14) 0.0591(6) 0.305(8) Uani 1 1 d D U . . .
H6 H 0.447246 0.683686 0.077486 0.457 Uiso 1 1 calc R U . . .
C52 C 0.5517(13) 0.5165(11) 0.2375(7) 0.229(11) Uani 1 1 d . . . . .
H52A H 0.571848 0.558037 0.259909 0.275 Uiso 1 1 calc R U . . .
H52B H 0.529819 0.549997 0.212135 0.275 Uiso 1 1 calc R U . . .
C54 C 0.4552(10) 0.6543(14) 0.0217(6) 0.214(9) Uani 1 1 d D U . . .
H54A H 0.465203 0.714555 0.016248 0.320 Uiso 1 1 calc R U . . .
H54B H 0.421689 0.630793 -0.002582 0.320 Uiso 1 1 calc R U . . .
H54C H 0.498216 0.620625 0.026725 0.320 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
P1 Cu1 P2 102.40(13) . . ?
N1 Cu1 P1 111.8(2) . . ?
N1 Cu1 P2 123.2(2) . . ?
N1 Cu1 N2 81.4(3) . . ?
N2 Cu1 P1 129.1(3) . . ?
N2 Cu1 P2 110.3(2) . . ?
C40 P1 Cu1 118.1(5) . . ?
C40 P1 C33 104.8(5) . . ?
C40 P1 C34 105.0(5) . . ?
C33 P1 Cu1 106.2(4) . . ?
C34 P1 Cu1 117.1(3) . . ?
C34 P1 C33 104.1(4) . . ?
C25 P2 Cu1 122.9(4) . . ?
C25 P2 C31 100.8(6) . . ?
C25 P2 C46 105.5(5) . . ?
C31 P2 Cu1 112.2(4) . . ?
C31 P2 C46 103.9(5) . . ?
C46 P2 Cu1 109.6(3) . . ?
O1 Cl1 O2 115.3(7) . . ?
O1 Cl1 O3 105.5(6) . . ?
O2 Cl1 O3 100.2(8) . . ?
O4 Cl1 O1 112.9(9) . . ?
O4 Cl1 O2 113.5(7) . . ?
O4 Cl1 O3 108.0(10) . . ?
C10 N1 Cu1 128.7(7) . . ?
C6 N1 Cu1 112.1(6) . . ?
C6 N1 C10 118.9(8) . . ?
C1 N2 Cu1 129.2(9) . . ?
C5 N2 Cu1 111.5(6) . . ?
C5 N2 C1 119.2(11) . . ?
C45 C40 P1 118.2(9) . . ?
C41 C40 P1 120.1(11) . . ?
C41 C40 C45 121.7(12) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(12) . . ?
N1 C10 H10 119.3 . . ?
N1 C10 C9 121.5(9) . . ?
C9 C10 H10 119.3 . . ?
C32 N3 C31 112.8(8) . . ?
C32 N3 C33 112.5(10) . . ?
C33 N3 C31 114.3(9) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(8) . . ?
C8 C9 H9 119.2 . . ?
C26 C25 P2 118.3(9) . . ?
C26 C25 C30 118.2(13) . . ?
C30 C25 P2 123.5(12) . . ?
N2 C1 H1 119.1 . . ?
N2 C1 C2 121.9(12) . . ?
C2 C1 H1 119.1 . . ?
C20 C19 C8 121.3(11) . . ?
C24 C19 C20 118.3(11) . . ?
C24 C19 C8 120.2(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(12) . . ?
C3 C2 H2 120.3 . . ?
C9 C8 C19 119.3(8) . . ?
C9 C8 C7 117.4(9) . . ?
C7 C8 C19 123.3(10) . . ?
P2 C31 H31A 108.9 . . ?
P2 C31 H31B 108.9 . . ?
N3 C31 P2 113.4(7) . . ?
N3 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N1 C6 C7 122.9(9) . . ?
N1 C6 C5 115.6(11) . . ?
C7 C6 C5 121.5(11) . . ?
C47 C46 P2 122.3(11) . . ?
C47 C46 C51 116.3(11) . . ?
C51 C46 P2 120.8(10) . . ?
C8 C7 C12 124.2(11) . . ?
C6 C7 C8 117.6(10) . . ?
C6 C7 C12 118.1(10) . . ?
C19 C24 H24 119.7 . . ?
C19 C24 C23 120.6(14) . . ?
C23 C24 H24 119.7 . . ?
N3 C32 C32 113.7(11) . 7_545 ?
N3 C32 H32A 108.8 . . ?
N3 C32 H32B 108.8 . . ?
C32 C32 H32A 108.8 7_545 . ?
C32 C32 H32B 108.8 7_545 . ?
H32A C32 H32B 107.7 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.1(14) . . ?
C41 C42 H42 120.4 . . ?
C40 C45 H45 120.8 . . ?
C44 C45 C40 118.5(13) . . ?
C44 C45 H45 120.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(14) . . ?
C22 C21 H21 119.7 . . ?
C2 C3 C13 118.1(12) . . ?
C2 C3 C4 118.2(13) . . ?
C4 C3 C13 123.6(15) . . ?
C7 C12 H12 121.3 . . ?
C11 C12 C7 117.4(11) . . ?
C11 C12 H12 121.3 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.2(13) . . ?
C27 C26 H26 118.9 . . ?
P1 C33 H33A 109.7 . . ?
P1 C33 H33B 109.7 . . ?
N3 C33 P1 109.9(6) . . ?
N3 C33 H33A 109.7 . . ?
N3 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C18 C13 C3 122.2(11) . . ?
C18 C13 C14 118.4(12) . . ?
C14 C13 C3 119.3(11) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.6(15) . . ?
C29 C30 H30 118.7 . . ?
C13 C18 H18 118.5 . . ?
C17 C18 C13 122.9(12) . . ?
C17 C18 H18 118.6 . . ?
C30 C29 H29 121.1 . . ?
C30 C29 C28 117.8(14) . . ?
C28 C29 H29 121.1 . . ?
N2 C5 C6 118.9(10) . . ?
N2 C5 C4 121.0(10) . . ?
C4 C5 C6 119.9(12) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 C45 118.1(16) . . ?
C43 C44 H44 120.9 . . ?
C3 C4 C5 120.2(13) . . ?
C3 C4 C11 123.2(13) . . ?
C11 C4 C5 116.2(11) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C16 C15 C14 124.5(11) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(15) . . ?
C23 C22 H22 120.5 . . ?
C42 C43 C44 122.6(16) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C40 C41 C42 119.8(15) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C50 C49 H49 122.0 . . ?
C48 C49 H49 122.0 . . ?
C48 C49 C50 116.0(12) . . ?
C12 C11 H11 116.6 . . ?
C4 C11 C12 126.8(12) . . ?
C4 C11 H11 116.6 . . ?
C46 C47 H47 118.1 . . ?
C46 C47 C48 123.9(18) . . ?
C48 C47 H47 118.1 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.3(19) . . ?
C22 C23 H23 119.3 . . ?
C46 C51 H51 120.2 . . ?
C50 C51 C46 119.5(12) . . ?
C50 C51 H51 120.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(14) . . ?
C51 C50 H50 119.8 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.7(11) . . ?
C15 C14 H14 121.1 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(16) . . ?
C27 C28 H28 119.4 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.1(13) . . ?
C16 C17 H17 120.4 . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.8(17) . . ?
C28 C27 H27 121.1 . . ?
C49 C48 C47 123(2) . . ?
C49 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C15 C16 C17 116.1(14) . . ?
C15 C16 H16 122.0 . . ?
C17 C16 H16 122.0 . . ?
C52 O5 C52 114.2(19) 2_655 . ?
C39 C34 P1 118.8(8) . . ?
C39 C34 C35 119.2(8) . . ?
C35 C34 P1 121.3(6) . . ?
C34 C39 H39 120.1 . . ?
C34 C39 C38 119.8(10) . . ?
C38 C39 H39 120.1 . . ?
C38 C37 H37 119.0 . . ?
C38 C37 C36 122.0(10) . . ?
C36 C37 H37 119.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(10) . . ?
C37 C38 H38 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(9) . . ?
C36 C35 H35 120.1 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C37 C36 C35 119.1(11) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C54 O6 H6 109.5 . . ?
O5 C52 C53 112.5(13) . . ?
O5 C52 H52A 109.1 . . ?
O5 C52 H52B 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.221(4) . ?
Cu1 P2 2.226(2) . ?
Cu1 N1 2.057(7) . ?
Cu1 N2 2.057(10) . ?
P1 C40 1.836(12) . ?
P1 C33 1.867(8) . ?
P1 C34 1.837(8) . ?
P2 C25 1.808(13) . ?
P2 C31 1.817(14) . ?
P2 C46 1.833(10) . ?
Cl1 O1 1.420(8) . ?
Cl1 O2 1.424(11) . ?
Cl1 O3 1.461(12) . ?
Cl1 O4 1.331(12) . ?
N1 C10 1.352(10) . ?
N1 C6 1.342(12) . ?
N2 C1 1.350(11) . ?
N2 C5 1.307(13) . ?
C40 C45 1.419(16) . ?
C40 C41 1.363(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(14) . ?
C20 C21 1.352(14) . ?
C10 H10 0.9500 . ?
C10 C9 1.373(12) . ?
N3 C31 1.474(15) . ?
N3 C32 1.439(14) . ?
N3 C33 1.452(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(12) . ?
C25 C26 1.345(17) . ?
C25 C30 1.405(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(17) . ?
C19 C8 1.465(13) . ?
C19 C24 1.363(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(17) . ?
C8 C7 1.444(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C6 C7 1.394(14) . ?
C6 C5 1.466(13) . ?
C46 C47 1.313(19) . ?
C46 C51 1.430(9) . ?
C7 C12 1.443(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.39(2) . ?
C32 C32 1.578(17) 7_545 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.38(2) . ?
C42 C41 1.400(17) . ?
C45 H45 0.9500 . ?
C45 C44 1.416(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.40(2) . ?
C3 C13 1.458(17) . ?
C3 C4 1.381(15) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C13 C18 1.382(17) . ?
C13 C14 1.429(13) . ?
C30 H30 0.9500 . ?
C30 C29 1.338(16) . ?
C18 H18 0.9500 . ?
C18 C17 1.369(18) . ?
C29 H29 0.9500 . ?
C29 C28 1.426(19) . ?
C5 C4 1.399(14) . ?
C44 H44 0.9500 . ?
C44 C43 1.389(19) . ?
C4 C11 1.384(15) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(15) . ?
C15 C16 1.379(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.31(2) . ?
C43 H43 0.9500 . ?
C41 H41 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.41(2) . ?
C49 C48 1.33(2) . ?
C11 H11 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.353(15) . ?
C23 H23 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.401(15) . ?
C50 H50 0.9500 . ?
C14 H14 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.366(17) . ?
C17 H17 0.9500 . ?
C17 C16 1.444(19) . ?
C27 H27 0.9500 . ?
C48 H48 0.9500 . ?
C16 H16 0.9500 . ?
O5 C52 1.418(18) 2_655 ?
O5 C52 1.418(18) . ?
C34 C39 1.370(11) . ?
C34 C35 1.405(12) . ?
C39 H39 0.9500 . ?
C39 C38 1.382(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.348(15) . ?
C37 C36 1.358(15) . ?
C38 H38 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.54(2) . ?
C36 H36 0.9500 . ?
O6 H6 0.8400 . ?
O6 C54 1.484(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C40 C45 163.4(7) . . . . ?
Cu1 P1 C40 C41 -18.3(9) . . . . ?
Cu1 P1 C33 N3 -59.6(9) . . . . ?
Cu1 P1 C34 C39 82.9(9) . . . . ?
Cu1 P1 C34 C35 -87.8(9) . . . . ?
Cu1 P2 C25 C26 -1.1(10) . . . . ?
Cu1 P2 C25 C30 177.7(7) . . . . ?
Cu1 P2 C31 N3 40.8(7) . . . . ?
Cu1 P2 C46 C47 -69.4(11) . . . . ?
Cu1 P2 C46 C51 100.8(8) . . . . ?
Cu1 N1 C10 C9 -176.2(6) . . . . ?
Cu1 N1 C6 C7 178.6(7) . . . . ?
Cu1 N1 C6 C5 -1.3(10) . . . . ?
Cu1 N2 C1 C2 -176.2(8) . . . . ?
Cu1 N2 C5 C6 -7.4(10) . . . . ?
Cu1 N2 C5 C4 176.4(7) . . . . ?
P1 C40 C45 C44 -179.1(7) . . . . ?
P1 C40 C41 C42 -177.1(9) . . . . ?
P1 C34 C39 C38 -173.8(8) . . . . ?
P1 C34 C35 C36 172.0(9) . . . . ?
P2 C25 C26 C27 -179.9(10) . . . . ?
P2 C25 C30 C29 -176.0(10) . . . . ?
P2 C46 C47 C48 168.0(12) . . . . ?
P2 C46 C51 C50 -171.7(9) . . . . ?
N1 C10 C9 C8 -0.1(13) . . . . ?
N1 C6 C7 C8 -2.8(14) . . . . ?
N1 C6 C7 C12 -179.4(9) . . . . ?
N1 C6 C5 N2 6.1(13) . . . . ?
N1 C6 C5 C4 -177.7(8) . . . . ?
N2 C1 C2 C3 1.8(18) . . . . ?
N2 C5 C4 C3 -0.7(15) . . . . ?
N2 C5 C4 C11 172.8(9) . . . . ?
C40 P1 C33 N3 66.1(10) . . . . ?
C40 P1 C34 C39 -50.3(10) . . . . ?
C40 P1 C34 C35 139.0(9) . . . . ?
C40 C45 C44 C43 -4.5(16) . . . . ?
C20 C19 C8 C9 -48.5(12) . . . . ?
C20 C19 C8 C7 132.5(10) . . . . ?
C20 C19 C24 C23 -1.7(17) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C10 N1 C6 C7 3.6(13) . . . . ?
C10 N1 C6 C5 -176.3(7) . . . . ?
C10 C9 C8 C19 -178.2(8) . . . . ?
C10 C9 C8 C7 0.9(13) . . . . ?
C9 C8 C7 C6 0.5(13) . . . . ?
C9 C8 C7 C12 176.9(9) . . . . ?
C25 P2 C31 N3 173.3(6) . . . . ?
C25 P2 C46 C47 156.4(10) . . . . ?
C25 P2 C46 C51 -33.5(10) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C25 C30 C29 C28 -5.7(19) . . . . ?
C1 N2 C5 C6 176.2(8) . . . . ?
C1 N2 C5 C4 0.0(14) . . . . ?
C1 C2 C3 C13 174.6(9) . . . . ?
C1 C2 C3 C4 -2.4(18) . . . . ?
C19 C20 C21 C22 -2.6(17) . . . . ?
C19 C8 C7 C6 179.6(9) . . . . ?
C19 C8 C7 C12 -4.1(14) . . . . ?
C19 C24 C23 C22 3(2) . . . . ?
C2 C3 C13 C18 -122.3(17) . . . . ?
C2 C3 C13 C14 55.2(18) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
C2 C3 C4 C11 -171.1(12) . . . . ?
C8 C19 C24 C23 -176.7(11) . . . . ?
C8 C7 C12 C11 -178.6(9) . . . . ?
C31 P2 C25 C26 -126.7(9) . . . . ?
C31 P2 C25 C30 52.1(9) . . . . ?
C31 P2 C46 C47 50.8(11) . . . . ?
C31 P2 C46 C51 -139.1(9) . . . . ?
C31 N3 C32 C32 63.0(14) . . . 7_545 ?
C31 N3 C33 P1 91.2(9) . . . . ?
C6 N1 C10 C9 -2.1(12) . . . . ?
C6 C7 C12 C11 -2.3(14) . . . . ?
C6 C5 C4 C3 -176.9(9) . . . . ?
C6 C5 C4 C11 -3.4(14) . . . . ?
C46 P2 C25 C26 125.4(9) . . . . ?
C46 P2 C25 C30 -55.8(10) . . . . ?
C46 P2 C31 N3 -77.6(7) . . . . ?
C46 C47 C48 C49 7(3) . . . . ?
C46 C51 C50 C49 0.5(19) . . . . ?
C7 C6 C5 N2 -173.9(9) . . . . ?
C7 C6 C5 C4 2.4(14) . . . . ?
C7 C12 C11 C4 1.2(17) . . . . ?
C24 C19 C8 C9 126.3(11) . . . . ?
C24 C19 C8 C7 -52.7(13) . . . . ?
C32 N3 C31 P2 150.8(6) . . . . ?
C32 N3 C33 P1 -138.4(8) . . . . ?
C45 C40 C41 C42 1.1(16) . . . . ?
C45 C44 C43 C42 3(2) . . . . ?
C21 C20 C19 C8 176.4(9) . . . . ?
C21 C20 C19 C24 1.5(15) . . . . ?
C21 C22 C23 C24 -4(3) . . . . ?
C3 C13 C18 C17 174.5(18) . . . . ?
C3 C13 C14 C15 -179.4(13) . . . . ?
C3 C4 C11 C12 175.0(10) . . . . ?
C26 C25 C30 C29 2.8(18) . . . . ?
C33 P1 C40 C45 45.5(9) . . . . ?
C33 P1 C40 C41 -136.2(8) . . . . ?
C33 P1 C34 C39 -160.2(9) . . . . ?
C33 P1 C34 C35 29.0(10) . . . . ?
C33 N3 C31 P2 -78.9(8) . . . . ?
C33 N3 C32 C32 -68.2(15) . . . 7_545 ?
C13 C3 C4 C5 -174.9(10) . . . . ?
C13 C3 C4 C11 12.0(17) . . . . ?
C13 C18 C17 C16 11(3) . . . . ?
C30 C25 C26 C27 1.3(18) . . . . ?
C30 C29 C28 C27 5(2) . . . . ?
C18 C13 C14 C15 -2(2) . . . . ?
C18 C17 C16 C15 -13(3) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C5 N2 C1 C2 -0.5(15) . . . . ?
C5 C6 C7 C8 177.1(8) . . . . ?
C5 C6 C7 C12 0.5(14) . . . . ?
C5 C4 C11 C12 1.6(17) . . . . ?
C4 C3 C13 C18 55(2) . . . . ?
C4 C3 C13 C14 -127.9(13) . . . . ?
C43 C42 C41 C40 -2.8(19) . . . . ?
C41 C40 C45 C44 2.6(15) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C47 C46 C51 C50 -1.0(17) . . . . ?
C51 C46 C47 C48 -3(2) . . . . ?
C50 C49 C48 C47 -7(2) . . . . ?
C14 C13 C18 C17 -3(3) . . . . ?
C14 C15 C16 C17 9(3) . . . . ?
C48 C49 C50 C51 3(2) . . . . ?
C16 C15 C14 C13 -2(2) . . . . ?
C34 P1 C40 C45 -63.9(8) . . . . ?
C34 P1 C40 C41 114.4(9) . . . . ?
C34 P1 C33 N3 176.2(8) . . . . ?
C34 C39 C38 C37 3.9(17) . . . . ?
C34 C35 C36 C37 -0.6(19) . . . . ?
C39 C34 C35 C36 1.2(16) . . . . ?
C38 C37 C36 C35 2(2) . . . . ?
C35 C34 C39 C38 -2.8(16) . . . . ?
C36 C37 C38 C39 -3.3(18) . . . . ?
C52 O5 C52 C53 175(2) 2_655 . . . ?
