#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000613.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_7000613
loop_
_publ_author_name
'Cushion, Michael'
'Ebrahimpour, Parisa'
'Haddow, Mairi F.'
'Hallett, Andrew J.'
'Mansell, Stephen M.'
'Orpen, A. Guy'
'Wass, Duncan F.'
_publ_section_title
;
 Copper(i) complexes of
 cis,cis-1,3,5-tris(mesitylideneamino)cyclohexane ligands: synthesis,
 structure and substrate selectivity
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1632
_journal_page_last               1635
_journal_paper_doi               10.1039/b818827k
_journal_year                    2009
_chemical_formula_moiety         'C38 H48 Cu N4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C39 H50 Cl2 Cu F6 N4 P'
_chemical_formula_weight         854.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.291(5)
_cell_length_b                   15.751(5)
_cell_length_c                   19.409(7)
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1675
_cell_measurement_theta_min      2.134
_cell_volume                     3995(2)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31472
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.63623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0627
_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)+(0.0659P)²+5.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                7286
_reflns_number_total             9150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818827k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3996(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7000613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48720(3) 0.71857(2) 0.16806(2) 0.02033(12) Uani 1 1 d . . .
N1 N 0.4810(2) 0.60045(17) 0.12228(14) 0.0193(5) Uani 1 1 d . . .
N2 N 0.6216(2) 0.69600(17) 0.23726(14) 0.0216(6) Uani 1 1 d . . .
N3 N 0.5605(2) 0.77441(17) 0.09472(14) 0.0218(6) Uani 1 1 d . . .
N4 N 0.3697(2) 0.76265(16) 0.20121(15) 0.0225(6) Uani 1 1 d . . .
C1 C 0.5803(2) 0.5747(2) 0.10503(17) 0.0209(6) Uani 1 1 d . . .
H1 H 0.5722 0.5169 0.0834 0.025 Uiso 1 1 calc R . .
C2 C 0.6617(3) 0.5697(2) 0.17177(18) 0.0233(7) Uani 1 1 d . . .
H2A H 0.7210 0.5375 0.1611 0.028 Uiso 1 1 calc R . .
H2B H 0.6332 0.5371 0.2074 0.028 Uiso 1 1 calc R . .
C3 C 0.7000(3) 0.6556(2) 0.20370(17) 0.0237(7) Uani 1 1 d . . .
H3 H 0.7624 0.6456 0.2402 0.028 Uiso 1 1 calc R . .
C4 C 0.7287(3) 0.7146(2) 0.14753(18) 0.0252(7) Uani 1 1 d . . .
H4A H 0.7425 0.7719 0.1682 0.030 Uiso 1 1 calc R . .
H4B H 0.7930 0.6938 0.1346 0.030 Uiso 1 1 calc R . .
C5 C 0.6478(3) 0.7227(2) 0.08061(17) 0.0234(7) Uani 1 1 d . . .
H5 H 0.6795 0.7528 0.0445 0.028 Uiso 1 1 calc R . .
C6 C 0.6121(3) 0.6360(2) 0.05194(17) 0.0230(7) Uani 1 1 d . . .
H6A H 0.6679 0.6094 0.0320 0.028 Uiso 1 1 calc R . .
H6B H 0.5532 0.6439 0.0131 0.028 Uiso 1 1 calc R . .
C7 C 0.4051(3) 0.5522(2) 0.10123(16) 0.0213(7) Uani 1 1 d . . .
H7 H 0.4156 0.5025 0.0757 0.026 Uiso 1 1 calc R . .
C8 C 0.3004(2) 0.57001(19) 0.11465(17) 0.0210(6) Uani 1 1 d . . .
C9 C 0.2229(3) 0.5891(2) 0.05733(17) 0.0227(7) Uani 1 1 d . . .
C10 C 0.1250(3) 0.6057(2) 0.06921(19) 0.0273(7) Uani 1 1 d . . .
H10 H 0.0729 0.6202 0.0307 0.033 Uiso 1 1 calc R . .
C11 C 0.1010(3) 0.6017(2) 0.13606(19) 0.0267(7) Uani 1 1 d . . .
C12 C 0.1785(3) 0.5805(2) 0.19172(18) 0.0256(7) Uani 1 1 d . . .
H12 H 0.1627 0.5757 0.2374 0.031 Uiso 1 1 calc R . .
C13 C 0.2780(3) 0.5660(2) 0.18233(17) 0.0223(7) Uani 1 1 d . . .
C14 C 0.2453(3) 0.5918(2) -0.01633(18) 0.0307(8) Uani 1 1 d . . .
H14A H 0.1856 0.6144 -0.0483 0.046 Uiso 1 1 calc R . .
H14B H 0.2601 0.5344 -0.0310 0.046 Uiso 1 1 calc R . .
H14C H 0.3045 0.6285 -0.0174 0.046 Uiso 1 1 calc R . .
C15 C -0.0070(3) 0.6182(3) 0.1465(2) 0.0336(8) Uani 1 1 d . . .
H15A H -0.0509 0.5707 0.1273 0.050 Uiso 1 1 calc R . .
H15B H -0.0323 0.6707 0.1222 0.050 Uiso 1 1 calc R . .
H15C H -0.0080 0.6240 0.1966 0.050 Uiso 1 1 calc R . .
C16 C 0.3608(3) 0.5459(2) 0.24486(18) 0.0275(7) Uani 1 1 d . . .
H16A H 0.3942 0.5986 0.2636 0.041 Uiso 1 1 calc R . .
H16B H 0.4117 0.5081 0.2302 0.041 Uiso 1 1 calc R . .
H16C H 0.3302 0.5179 0.2811 0.041 Uiso 1 1 calc R . .
C17 C 0.6435(3) 0.7109(2) 0.30289(18) 0.0260(7) Uani 1 1 d . . .
H17 H 0.7091 0.6950 0.3276 0.031 Uiso 1 1 calc R . .
C18 C 0.5706(3) 0.7522(2) 0.34246(17) 0.0238(7) Uani 1 1 d . . .
C19 C 0.5316(3) 0.7037(2) 0.39210(18) 0.0259(7) Uani 1 1 d . . .
C20 C 0.4607(3) 0.7405(2) 0.42774(19) 0.0285(8) Uani 1 1 d . . .
H20 H 0.4346 0.7079 0.4618 0.034 Uiso 1 1 calc R . .
C21 C 0.4271(3) 0.8234(2) 0.41495(19) 0.0289(8) Uani 1 1 d . . .
C22 C 0.4697(3) 0.8710(2) 0.36622(18) 0.0290(8) Uani 1 1 d . . .
H22 H 0.4495 0.9285 0.3581 0.035 Uiso 1 1 calc R . .
C23 C 0.5406(3) 0.8366(2) 0.32935(17) 0.0244(7) Uani 1 1 d . . .
C24 C 0.5632(3) 0.6125(2) 0.4052(2) 0.0329(8) Uani 1 1 d . . .
H24A H 0.5328 0.5900 0.4437 0.049 Uiso 1 1 calc R . .
H24B H 0.6380 0.6091 0.4176 0.049 Uiso 1 1 calc R . .
H24C H 0.5395 0.5791 0.3627 0.049 Uiso 1 1 calc R . .
C25 C 0.3480(3) 0.8608(3) 0.4524(2) 0.0387(9) Uani 1 1 d . . .
H25A H 0.3111 0.8150 0.4713 0.058 Uiso 1 1 calc R . .
H25B H 0.2996 0.8949 0.4195 0.058 Uiso 1 1 calc R . .
H25C H 0.3817 0.8970 0.4909 0.058 Uiso 1 1 calc R . .
C26 C 0.5841(3) 0.8904(2) 0.2780(2) 0.0335(8) Uani 1 1 d . . .
H26A H 0.5553 0.8723 0.2301 0.050 Uiso 1 1 calc R . .
H26B H 0.6587 0.8840 0.2862 0.050 Uiso 1 1 calc R . .
H26C H 0.5667 0.9501 0.2841 0.050 Uiso 1 1 calc R . .
C27 C 0.5496(3) 0.8463(2) 0.06448(18) 0.0266(7) Uani 1 1 d . . .
H27 H 0.5948 0.8605 0.0336 0.032 Uiso 1 1 calc R . .
C28 C 0.4705(3) 0.9095(2) 0.07448(18) 0.0262(7) Uani 1 1 d . . .
C29 C 0.5055(3) 0.9893(2) 0.10002(19) 0.0293(8) Uani 1 1 d . . .
C30 C 0.4350(3) 1.0512(2) 0.1087(2) 0.0307(8) Uani 1 1 d . . .
H30 H 0.4587 1.1049 0.1272 0.037 Uiso 1 1 calc R . .
C31 C 0.3307(3) 1.0368(2) 0.09100(19) 0.0311(8) Uani 1 1 d . . .
C32 C 0.2969(3) 0.9577(2) 0.06524(18) 0.0297(8) Uani 1 1 d . . .
H32 H 0.2255 0.9474 0.0534 0.036 Uiso 1 1 calc R . .
C33 C 0.3646(3) 0.8927(2) 0.05620(18) 0.0291(8) Uani 1 1 d . . .
C34 C 0.6188(3) 1.0080(2) 0.1174(2) 0.0382(9) Uani 1 1 d . . .
H34A H 0.6293 1.0658 0.1361 0.057 Uiso 1 1 calc R . .
H34B H 0.6485 1.0030 0.0749 0.057 Uiso 1 1 calc R . .
H34C H 0.6520 0.9674 0.1525 0.057 Uiso 1 1 calc R . .
C35 C 0.2565(4) 1.1072(2) 0.0989(2) 0.0380(9) Uani 1 1 d . . .
H35A H 0.2694 1.1274 0.1475 0.057 Uiso 1 1 calc R . .
H35B H 0.1863 1.0857 0.0869 0.057 Uiso 1 1 calc R . .
H35C H 0.2656 1.1541 0.0675 0.057 Uiso 1 1 calc R . .
C36 C 0.3240(3) 0.8092(2) 0.0251(2) 0.0349(9) Uani 1 1 d . . .
H36A H 0.2493 0.8122 0.0120 0.052 Uiso 1 1 calc R . .
H36B H 0.3427 0.7639 0.0598 0.052 Uiso 1 1 calc R . .
H36C H 0.3536 0.7970 -0.0165 0.052 Uiso 1 1 calc R . .
C37 C 0.3069(3) 0.7829(2) 0.22962(19) 0.0305(8) Uani 1 1 d . . .
C38 C 0.2251(3) 0.8067(3) 0.2664(2) 0.0446(10) Uani 1 1 d . . .
H38A H 0.1597 0.7859 0.2404 0.067 Uiso 1 1 calc R . .
H38B H 0.2226 0.8687 0.2703 0.067 Uiso 1 1 calc R . .
H38C H 0.2380 0.7816 0.3134 0.067 Uiso 1 1 calc R . .
C39 C 0.9563(4) 0.8755(3) 0.1429(2) 0.0452(10) Uani 1 1 d . . .
H39A H 0.9692 0.9240 0.1758 0.054 Uiso 1 1 calc R . .
H39B H 0.9416 0.8250 0.1698 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.84929(9) 0.89803(8) 0.07815(6) 0.0500(3) Uani 1 1 d . . .
Cl2 Cl 1.06440(11) 0.85656(14) 0.10785(8) 0.0819(5) Uani 1 1 d . . .
P1 P 0.95801(7) 0.80464(6) 0.33790(5) 0.0253(2) Uani 1 1 d . . .
F1 F 0.9299(2) 0.86338(15) 0.39837(12) 0.0424(6) Uani 1 1 d . . .
F2 F 0.8565(2) 0.83468(18) 0.28632(13) 0.0511(7) Uani 1 1 d . . .
F3 F 0.8981(2) 0.72727(15) 0.36424(14) 0.0482(6) Uani 1 1 d . . .
F4 F 1.0605(2) 0.77461(16) 0.38890(14) 0.0487(6) Uani 1 1 d . . .
F5 F 0.9875(2) 0.74588(16) 0.27738(13) 0.0479(6) Uani 1 1 d . . .
F6 F 1.0192(2) 0.88129(15) 0.31143(14) 0.0474(6) 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
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'
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'
Cl Cl 0.1484 0.1585 '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
N4 Cu1 N1 119.98(11) . . ?
N4 Cu1 N2 120.29(12) . . ?
N1 Cu1 N2 95.01(11) . . ?
N4 Cu1 N3 126.22(12) . . ?
N1 Cu1 N3 94.27(11) . . ?
N2 Cu1 N3 93.51(11) . . ?
C7 N1 C1 117.0(3) . . ?
C7 N1 Cu1 130.3(2) . . ?
C1 N1 Cu1 112.30(19) . . ?
C17 N2 C3 118.1(3) . . ?
C17 N2 Cu1 129.2(2) . . ?
C3 N2 Cu1 112.7(2) . . ?
C27 N3 C5 115.5(3) . . ?
C27 N3 Cu1 132.1(2) . . ?
C5 N3 Cu1 112.1(2) . . ?
C37 N4 Cu1 169.9(3) . . ?
N1 C1 C6 110.3(3) . . ?
N1 C1 C2 110.2(3) . . ?
C6 C1 C2 111.3(3) . . ?
N1 C1 H1 108.3 . . ?
C6 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
C1 C2 C3 115.3(3) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 C4 109.9(3) . . ?
N2 C3 C2 110.5(3) . . ?
C4 C3 C2 110.8(3) . . ?
N2 C3 H3 108.6 . . ?
C4 C3 H3 108.6 . . ?
C2 C3 H3 108.6 . . ?
C5 C4 C3 115.2(3) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C6 111.0(3) . . ?
N3 C5 C4 109.9(3) . . ?
C6 C5 C4 111.1(3) . . ?
N3 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C4 C5 H5 108.2 . . ?
C5 C6 C1 115.4(3) . . ?
C5 C6 H6A 108.4 . . ?
C1 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C1 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 C8 123.0(3) . . ?
N1 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C13 C8 C9 120.2(3) . . ?
C13 C8 C7 121.4(3) . . ?
C9 C8 C7 118.4(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 C14 120.2(3) . . ?
C8 C9 C14 120.9(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 C15 121.7(3) . . ?
C10 C11 C15 120.1(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 119.1(3) . . ?
C12 C13 C16 120.0(3) . . ?
C8 C13 C16 120.9(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 122.9(3) . . ?
N2 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C23 C18 C19 121.0(3) . . ?
C23 C18 C17 120.7(3) . . ?
C19 C18 C17 118.2(3) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C24 120.4(3) . . ?
C18 C19 C24 120.7(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 117.8(3) . . ?
C20 C21 C25 120.9(4) . . ?
C22 C21 C25 121.3(3) . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C18 118.2(3) . . ?
C22 C23 C26 120.0(3) . . ?
C18 C23 C26 121.8(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 124.1(3) . . ?
N3 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
C29 C28 C33 120.6(3) . . ?
C29 C28 C27 116.8(3) . . ?
C33 C28 C27 122.6(3) . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 C34 120.4(3) . . ?
C28 C29 C34 120.5(3) . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 C35 119.8(4) . . ?
C32 C31 C35 121.5(4) . . ?
C31 C32 C33 122.1(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 117.9(3) . . ?
C32 C33 C36 120.0(3) . . ?
C28 C33 C36 122.1(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 178.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl2 C39 Cl1 112.2(3) . . ?
Cl2 C39 H39A 109.2 . . ?
Cl1 C39 H39A 109.2 . . ?
Cl2 C39 H39B 109.2 . . ?
Cl1 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
F3 P1 F1 90.57(14) . . ?
F3 P1 F6 179.24(16) . . ?
F1 P1 F6 89.97(14) . . ?
F3 P1 F2 90.74(16) . . ?
F1 P1 F2 90.28(15) . . ?
F6 P1 F2 89.79(15) . . ?
F3 P1 F5 89.81(14) . . ?
F1 P1 F5 179.39(16) . . ?
F6 P1 F5 89.65(14) . . ?
F2 P1 F5 90.18(15) . . ?
F3 P1 F4 89.67(15) . . ?
F1 P1 F4 90.18(14) . . ?
F6 P1 F4 89.79(15) . . ?
F2 P1 F4 179.37(16) . . ?
F5 P1 F4 89.35(15) . . ?
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 N4 1.923(3) . ?
Cu1 N1 2.057(3) . ?
Cu1 N2 2.061(3) . ?
Cu1 N3 2.062(3) . ?
N1 C7 1.270(4) . ?
N1 C1 1.476(4) . ?
N2 C17 1.276(4) . ?
N2 C3 1.471(4) . ?
N3 C27 1.272(4) . ?
N3 C5 1.483(4) . ?
N4 C37 1.127(5) . ?
C1 C6 1.526(5) . ?
C1 C2 1.531(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.536(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.533(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.487(5) . ?
C7 H7 0.9500 . ?
C8 C13 1.400(5) . ?
C8 C9 1.404(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.513(5) . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 C15 1.508(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C16 1.516(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.491(5) . ?
C17 H17 0.9500 . ?
C18 C23 1.399(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.505(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(5) . ?
C21 C25 1.504(5) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C26 1.502(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.485(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(5) . ?
C28 C33 1.413(5) . ?
C29 C30 1.384(5) . ?
C29 C34 1.510(6) . ?
C30 C31 1.385(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 C35 1.510(5) . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C36 1.506(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.454(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Cl2 1.724(5) . ?
C39 Cl1 1.755(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
P1 F3 1.590(3) . ?
P1 F1 1.591(2) . ?
P1 F6 1.593(3) . ?
P1 F2 1.599(3) . ?
P1 F5 1.599(2) . ?
P1 F4 1.602(3) . ?
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
N4 Cu1 N1 C7 12.0(3) . . . . ?
N2 Cu1 N1 C7 141.4(3) . . . . ?
N3 Cu1 N1 C7 -124.7(3) . . . . ?
N4 Cu1 N1 C1 -175.68(19) . . . . ?
N2 Cu1 N1 C1 -46.3(2) . . . . ?
N3 Cu1 N1 C1 47.7(2) . . . . ?
N4 Cu1 N2 C17 -3.8(3) . . . . ?
N1 Cu1 N2 C17 -133.0(3) . . . . ?
N3 Cu1 N2 C17 132.4(3) . . . . ?
N4 Cu1 N2 C3 175.0(2) . . . . ?
N1 Cu1 N2 C3 45.8(2) . . . . ?
N3 Cu1 N2 C3 -48.8(2) . . . . ?
N4 Cu1 N3 C27 7.1(4) . . . . ?
N1 Cu1 N3 C27 139.6(3) . . . . ?
N2 Cu1 N3 C27 -125.1(3) . . . . ?
N4 Cu1 N3 C5 -179.3(2) . . . . ?
N1 Cu1 N3 C5 -46.7(2) . . . . ?
N2 Cu1 N3 C5 48.6(2) . . . . ?
N1 Cu1 N4 C37 90.1(17) . . . . ?
N2 Cu1 N4 C37 -26.9(17) . . . . ?
N3 Cu1 N4 C37 -147.9(16) . . . . ?
C7 N1 C1 C6 111.4(3) . . . . ?
Cu1 N1 C1 C6 -62.0(3) . . . . ?
C7 N1 C1 C2 -125.3(3) . . . . ?
Cu1 N1 C1 C2 61.3(3) . . . . ?
N1 C1 C2 C3 -73.8(4) . . . . ?
C6 C1 C2 C3 49.0(4) . . . . ?
C17 N2 C3 C4 -118.6(3) . . . . ?
Cu1 N2 C3 C4 62.4(3) . . . . ?
C17 N2 C3 C2 118.9(3) . . . . ?
Cu1 N2 C3 C2 -60.1(3) . . . . ?
C1 C2 C3 N2 73.1(4) . . . . ?
C1 C2 C3 C4 -48.9(4) . . . . ?
N2 C3 C4 C5 -72.9(4) . . . . ?
C2 C3 C4 C5 49.4(4) . . . . ?
C27 N3 C5 C6 -124.4(3) . . . . ?
Cu1 N3 C5 C6 60.8(3) . . . . ?
C27 N3 C5 C4 112.3(3) . . . . ?
Cu1 N3 C5 C4 -62.5(3) . . . . ?
C3 C4 C5 N3 73.1(4) . . . . ?
C3 C4 C5 C6 -50.2(4) . . . . ?
N3 C5 C6 C1 -72.6(4) . . . . ?
C4 C5 C6 C1 50.1(4) . . . . ?
N1 C1 C6 C5 73.1(3) . . . . ?
C2 C1 C6 C5 -49.6(4) . . . . ?
C1 N1 C7 C8 -180.0(3) . . . . ?
Cu1 N1 C7 C8 -8.0(5) . . . . ?
N1 C7 C8 C13 -68.1(4) . . . . ?
N1 C7 C8 C9 113.4(4) . . . . ?
C13 C8 C9 C10 1.5(5) . . . . ?
C7 C8 C9 C10 180.0(3) . . . . ?
C13 C8 C9 C14 -178.7(3) . . . . ?
C7 C8 C9 C14 -0.2(5) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C14 C9 C10 C11 178.4(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C9 C10 C11 C15 -178.5(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C15 C11 C12 C13 -179.4(3) . . . . ?
C11 C12 C13 C8 -2.3(5) . . . . ?
C11 C12 C13 C16 178.0(3) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C7 C8 C13 C12 -177.9(3) . . . . ?
C9 C8 C13 C16 -179.7(3) . . . . ?
C7 C8 C13 C16 1.8(5) . . . . ?
C3 N2 C17 C18 179.5(3) . . . . ?
Cu1 N2 C17 C18 -1.8(5) . . . . ?
N2 C17 C18 C23 -66.3(5) . . . . ?
N2 C17 C18 C19 112.6(4) . . . . ?
C23 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 C20 -177.8(3) . . . . ?
C23 C18 C19 C24 179.2(3) . . . . ?
C17 C18 C19 C24 0.3(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C24 C19 C20 C21 -177.5(3) . . . . ?
C19 C20 C21 C22 -2.2(5) . . . . ?
C19 C20 C21 C25 178.0(3) . . . . ?
C20 C21 C22 C23 2.4(5) . . . . ?
C25 C21 C22 C23 -177.9(3) . . . . ?
C21 C22 C23 C18 -0.8(5) . . . . ?
C21 C22 C23 C26 -179.8(3) . . . . ?
C19 C18 C23 C22 -1.0(5) . . . . ?
C17 C18 C23 C22 177.9(3) . . . . ?
C19 C18 C23 C26 178.0(3) . . . . ?
C17 C18 C23 C26 -3.1(5) . . . . ?
C5 N3 C27 C28 -176.7(3) . . . . ?
Cu1 N3 C27 C28 -3.3(5) . . . . ?
N3 C27 C28 C29 121.1(4) . . . . ?
N3 C27 C28 C33 -62.0(5) . . . . ?
C33 C28 C29 C30 1.5(5) . . . . ?
C27 C28 C29 C30 178.4(3) . . . . ?
C33 C28 C29 C34 -178.1(3) . . . . ?
C27 C28 C29 C34 -1.1(5) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C34 C29 C30 C31 177.8(3) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
C29 C30 C31 C35 -177.8(3) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C35 C31 C32 C33 178.5(3) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C31 C32 C33 C36 -177.4(3) . . . . ?
C29 C28 C33 C32 -0.8(5) . . . . ?
C27 C28 C33 C32 -177.5(3) . . . . ?
C29 C28 C33 C36 176.8(3) . . . . ?
C27 C28 C33 C36 0.0(5) . . . . ?
Cu1 N4 C37 C38 -66(16) . . . . ?
