#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221140
loop_
_publ_author_name
'Steyl, Gideon'
_publ_section_title
;
 Nitratotris(triphenylphosphine)copper(I) methanol solvate
;
_journal_coeditor_code           LX2086
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m272
_journal_paper_doi               10.1107/S1600536809004620
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (N O3) (C18 H15 P)3], C H4 O'
_chemical_formula_moiety         'C54 H45 Cu N O3 P3, C H4 O'
_chemical_formula_sum            'C55 H49 Cu N O4 P3'
_chemical_formula_weight         944.40
_chemical_name_systematic
;
Nitratotris(triphenylphosphine)copper(I) methanol solvate
;
_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                 92.5690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0160(2)
_cell_length_b                   23.0150(3)
_cell_length_c                   14.7650(2)
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.34
_cell_volume                     4758.08(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 4K CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60001
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'First 80 frames repeated after collection'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0652P)²+1.3303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                7282
_reflns_number_total             10386
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lx2086.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221140
_cod_database_fobs_code          2221140
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_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.648980(19) 0.639638(12) 0.721924(18) 0.02506(9) Uani d . 1 . .
P P1 0.68719(4) 0.66836(3) 0.57592(4) 0.02327(14) Uani d . 1 . .
P P2 0.49525(4) 0.64599(3) 0.77073(4) 0.02451(14) Uani d . 1 . .
P P3 0.76607(4) 0.66405(3) 0.83260(4) 0.02716(15) Uani d . 1 . .
O O1 0.69049(14) 0.54993(8) 0.71328(13) 0.0426(5) Uani d . 1 . .
O O2 0.70267(14) 0.46327(8) 0.76821(16) 0.0545(6) Uani d . 1 . .
O O3 0.58208(14) 0.51654(9) 0.79920(14) 0.0476(5) Uani d . 1 . .
N N 0.65747(16) 0.50981(9) 0.76134(15) 0.0339(5) Uani d . 1 . .
C C111 0.80233(16) 0.64237(10) 0.53885(15) 0.0242(5) Uani d . 1 . .
C C124 0.7058(2) 0.86739(12) 0.5420(2) 0.0513(8) Uani d . 1 . .
H H124 0.7091 0.9085 0.5366 0.062 Uiso calc R 1 . .
C C224 0.2713(3) 0.52621(15) 0.6295(3) 0.0669(11) Uani d . 1 . .
H H224 0.2253 0.5025 0.5982 0.080 Uiso calc R 1 . .
C C316 0.7201(2) 0.58002(13) 0.9585(2) 0.0479(7) Uani d . 1 . .
H H316 0.6561 0.5870 0.9373 0.057 Uiso calc R 1 . .
C C231 0.48468(16) 0.63742(11) 0.89305(16) 0.0278(5) Uani d . 1 . .
C C321 0.88416(17) 0.67722(11) 0.78815(16) 0.0296(5) Uani d . 1 . .
C C131 0.60777(17) 0.64440(10) 0.48089(15) 0.0255(5) Uani d . 1 . .
C C115 0.94606(19) 0.65381(13) 0.4577(2) 0.0442(7) Uani d . 1 . .
H H115 0.9884 0.6780 0.4262 0.053 Uiso calc R 1 . .
C C311 0.79398(18) 0.60965(11) 0.92032(16) 0.0318(6) Uani d . 1 . .
C C332 0.69771(17) 0.77617(11) 0.85457(17) 0.0324(6) Uani d . 1 . .
H H332 0.6763 0.7723 0.7929 0.039 Uiso calc R 1 . .
C C112 0.82424(17) 0.58383(11) 0.55058(16) 0.0294(5) Uani d . 1 . .
H H112 0.7827 0.5595 0.5827 0.035 Uiso calc R 1 . .
C C211 0.43902(16) 0.71734(10) 0.75056(15) 0.0269(5) Uani d . 1 . .
C C331 0.74432(16) 0.72969(11) 0.89767(16) 0.0283(5) Uani d . 1 . .
C C132 0.64211(19) 0.61962(12) 0.40217(16) 0.0338(6) Uani d . 1 . .
H H132 0.7089 0.6154 0.3960 0.041 Uiso calc R 1 . .
C C221 0.40535(18) 0.59655(11) 0.72002(17) 0.0319(6) Uani d . 1 . .
C C216 0.35266(18) 0.73328(12) 0.78759(18) 0.0370(6) Uani d . 1 . .
H H216 0.3226 0.7075 0.8276 0.044 Uiso calc R 1 . .
C C122 0.74845(19) 0.77996(11) 0.62032(18) 0.0349(6) Uani d . 1 . .
H H122 0.7824 0.7610 0.6690 0.042 Uiso calc R 1 . .
C C312 0.8876(2) 0.59846(13) 0.95272(18) 0.0411(7) Uani d . 1 . .
H H312 0.9393 0.6186 0.9276 0.049 Uiso calc R 1 . .
C C225 0.2474(2) 0.55510(14) 0.7067(3) 0.0621(10) Uani d . 1 . .
H H225 0.1853 0.5509 0.7290 0.075 Uiso calc R 1 . .
C C212 0.48208(18) 0.75662(11) 0.69410(16) 0.0316(6) Uani d . 1 . .
H H212 0.5410 0.7468 0.6687 0.038 Uiso calc R 1 . .
C C121 0.69420(16) 0.74698(10) 0.55818(16) 0.0267(5) Uani d . 1 . .
C C326 0.92508(18) 0.63211(13) 0.73989(17) 0.0368(6) Uani d . 1 . .
H H326 0.8916 0.5965 0.7311 0.044 Uiso calc R 1 . .
C C116 0.86462(18) 0.67765(11) 0.49296(18) 0.0347(6) Uani d . 1 . .
H H116 0.8515 0.7179 0.4857 0.042 Uiso calc R 1 . .
C C113 0.90613(18) 0.56075(11) 0.51586(18) 0.0356(6) Uani d . 1 . .
H H113 0.9210 0.5209 0.5250 0.043 Uiso calc R 1 . .
C C133 0.5789(2) 0.60125(13) 0.33334(18) 0.0421(7) Uani d . 1 . .
H H133 0.6028 0.5844 0.2801 0.050 Uiso calc R 1 . .
C C222 0.4288(2) 0.56572(11) 0.64328(18) 0.0419(7) Uani d . 1 . .
H H222 0.4916 0.5681 0.6219 0.050 Uiso calc R 1 . .
C C125 0.6523(2) 0.83553(13) 0.4786(2) 0.0507(8) Uani d . 1 . .
H H125 0.6198 0.8548 0.4294 0.061 Uiso calc R 1 . .
C C136 0.50933(18) 0.65097(12) 0.48728(17) 0.0340(6) Uani d . 1 . .
H H136 0.4847 0.6684 0.5397 0.041 Uiso calc R 1 . .
C C114 0.96614(19) 0.59556(12) 0.4680(2) 0.0414(7) Uani d . 1 . .
H H114 1.0211 0.5794 0.4422 0.050 Uiso calc R 1 . .
C C322 0.93414(18) 0.72892(12) 0.79913(17) 0.0353(6) Uani d . 1 . .
H H322 0.9072 0.7599 0.8319 0.042 Uiso calc R 1 . .
C C324 1.0635(2) 0.69100(16) 0.71702(19) 0.0497(8) Uani d . 1 . .
H H324 1.1252 0.6955 0.6937 0.060 Uiso calc R 1 . .
C C323 1.02253(19) 0.73598(14) 0.76306(19) 0.0431(7) Uani d . 1 . .
H H323 1.0552 0.7720 0.7700 0.052 Uiso calc R 1 . .
C C215 0.3105(2) 0.78637(13) 0.7665(2) 0.0449(7) Uani d . 1 . .
H H215 0.2512 0.7964 0.7911 0.054 Uiso calc R 1 . .
C C134 0.4815(2) 0.60707(12) 0.34115(18) 0.0409(7) Uani d . 1 . .
H H134 0.4385 0.5938 0.2940 0.049 Uiso calc R 1 . .
C C135 0.44731(19) 0.63221(13) 0.41747(19) 0.0409(7) Uani d . 1 . .
H H135 0.3804 0.6368 0.4226 0.049 Uiso calc R 1 . .
C C334 0.7111(2) 0.83285(13) 0.9899(2) 0.0438(7) Uani d . 1 . .
H H334 0.6995 0.8679 1.0217 0.053 Uiso calc R 1 . .
C C214 0.3545(2) 0.82457(12) 0.7097(2) 0.0464(7) Uani d . 1 . .
H H214 0.3255 0.8609 0.6951 0.056 Uiso calc R 1 . .
C C333 0.68171(18) 0.82795(12) 0.8992(2) 0.0395(6) Uani d . 1 . .
H H333 0.6512 0.8595 0.8683 0.047 Uiso calc R 1 . .
C C213 0.4401(2) 0.81017(12) 0.67419(19) 0.0426(7) Uani d . 1 . .
H H213 0.4708 0.8368 0.6359 0.051 Uiso calc R 1 . .
C C126 0.64584(19) 0.77566(12) 0.48651(19) 0.0391(6) Uani d . 1 . .
H H126 0.6084 0.7541 0.4431 0.047 Uiso calc R 1 . .
C C123 0.7541(2) 0.83983(12) 0.6128(2) 0.0448(7) Uani d . 1 . .
H H123 0.7910 0.8617 0.6563 0.054 Uiso calc R 1 . .
C C336 0.77430(19) 0.73630(12) 0.98842(17) 0.0375(6) Uani d . 1 . .
H H336 0.8070 0.7054 1.0192 0.045 Uiso calc R 1 . .
C C226 0.31446(19) 0.59069(13) 0.7526(2) 0.0454(7) Uani d . 1 . .
H H226 0.2979 0.6108 0.8058 0.054 Uiso calc R 1 . .
C C325 1.0142(2) 0.63923(14) 0.7049(2) 0.0459(7) Uani d . 1 . .
H H325 1.0418 0.6084 0.6723 0.055 Uiso calc R 1 . .
C C313 0.9051(2) 0.55805(14) 1.02142(19) 0.0483(8) Uani d . 1 . .
H H313 0.9688 0.5505 1.0428 0.058 Uiso calc R 1 . .
C C232 0.46013(18) 0.58494(12) 0.93197(18) 0.0381(6) Uani d . 1 . .
H H232 0.4420 0.5529 0.8944 0.046 Uiso calc R 1 . .
C C236 0.51236(19) 0.68329(13) 0.94916(17) 0.0381(6) Uani d . 1 . .
H H236 0.5305 0.7192 0.9231 0.046 Uiso calc R 1 . .
C C223 0.3604(3) 0.53138(13) 0.5977(2) 0.0601(9) Uani d . 1 . .
H H223 0.3761 0.5115 0.5440 0.072 Uiso calc R 1 . .
C C235 0.5140(2) 0.67760(16) 1.0430(2) 0.0543(8) Uani d . 1 . .
H H235 0.5321 0.7095 1.0808 0.065 Uiso calc R 1 . .
C C335 0.7569(2) 0.78753(13) 1.03417(19) 0.0440(7) Uani d . 1 . .
H H335 0.7766 0.7913 1.0963 0.053 Uiso calc R 1 . .
C C233 0.4620(2) 0.57908(15) 1.0260(2) 0.0501(8) Uani d . 1 . .
H H233 0.4446 0.5432 1.0524 0.060 Uiso calc R 1 . .
C C314 0.8304(3) 0.52900(14) 1.0585(2) 0.0565(9) Uani d . 1 . .
H H314 0.8425 0.5014 1.1054 0.068 Uiso calc R 1 . .
C C234 0.4890(2) 0.62522(18) 1.0805(2) 0.0587(9) Uani d . 1 . .
H H234 0.4905 0.6209 1.1445 0.070 Uiso calc R 1 . .
C C315 0.7387(3) 0.53994(15) 1.0278(2) 0.0629(10) Uani d . 1 . .
H H315 0.6872 0.5201 1.0538 0.075 Uiso calc R 1 . .
O O01 0.88218(16) 0.46711(12) 0.68724(15) 0.0648(6) Uani d . 1 . .
H H01 0.8262 0.4736 0.7028 0.097 Uiso calc R 1 . .
C C01 0.9416(3) 0.4603(2) 0.7637(3) 0.0824(12) Uani d . 1 . .
H H01A 1.0077 0.4558 0.7458 0.124 Uiso calc R 1 . .
H H01B 0.9225 0.4257 0.7970 0.124 Uiso calc R 1 . .
H H01C 0.9369 0.4946 0.8027 0.124 Uiso calc R 1 . .
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'
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'
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'
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
_geom_angle_publ_flag
O1 Cu P2 . . 109.78(5) y
O1 Cu P3 . . 95.11(6) y
P2 Cu P3 . . 113.80(2) y
O1 Cu P1 . . 98.21(5) y
P2 Cu P1 . . 121.70(2) y
P3 Cu P1 . . 113.24(2) y
C111 P1 C121 . . 103.11(11) ?
C111 P1 C131 . . 100.72(11) ?
C121 P1 C131 . . 102.82(10) ?
C111 P1 Cu . . 115.16(8) ?
C121 P1 Cu . . 115.26(8) ?
C131 P1 Cu . . 117.59(8) ?
C231 P2 C221 . . 104.58(12) ?
C231 P2 C211 . . 101.71(11) ?
C221 P2 C211 . . 101.91(11) ?
C231 P2 Cu . . 114.81(8) ?
C221 P2 Cu . . 117.89(9) ?
C211 P2 Cu . . 113.91(8) ?
C331 P3 C311 . . 103.25(11) ?
C331 P3 C321 . . 103.10(11) ?
C311 P3 C321 . . 101.46(11) ?
C331 P3 Cu . . 116.09(8) ?
C311 P3 Cu . . 116.89(8) ?
C321 P3 Cu . . 114.04(8) ?
N O1 Cu . . 124.12(16) ?
O3 N O2 . . 121.1(2) ?
O3 N O1 . . 120.5(2) ?
O2 N O1 . . 118.4(2) ?
C116 C111 C112 . . 119.1(2) ?
C116 C111 P1 . . 122.47(18) ?
C112 C111 P1 . . 118.21(18) ?
C123 C124 C125 . . 120.2(3) ?
C123 C124 H124 . . 119.9 ?
C125 C124 H124 . . 119.9 ?
C223 C224 C225 . . 120.4(3) ?
C223 C224 H224 . . 119.8 ?
C225 C224 H224 . . 119.8 ?
C311 C316 C315 . . 120.5(3) ?
C311 C316 H316 . . 119.8 ?
C315 C316 H316 . . 119.8 ?
C236 C231 C232 . . 118.9(2) ?
C236 C231 P2 . . 118.35(19) ?
C232 C231 P2 . . 122.4(2) ?
C322 C321 C326 . . 118.7(2) ?
C322 C321 P3 . . 124.0(2) ?
C326 C321 P3 . . 117.2(2) ?
C136 C131 C132 . . 118.6(2) ?
C136 C131 P1 . . 118.90(18) ?
C132 C131 P1 . . 122.53(18) ?
C114 C115 C116 . . 120.7(3) ?
C114 C115 H115 . . 119.6 ?
C116 C115 H115 . . 119.6 ?
C316 C311 C312 . . 118.5(2) ?
C316 C311 P3 . . 119.08(19) ?
C312 C311 P3 . . 122.3(2) ?
C333 C332 C331 . . 121.7(2) ?
C333 C332 H332 . . 119.1 ?
C331 C332 H332 . . 119.1 ?
C113 C112 C111 . . 120.5(2) ?
C113 C112 H112 . . 119.7 ?
C111 C112 H112 . . 119.7 ?
C212 C211 C216 . . 118.1(2) ?
C212 C211 P2 . . 118.98(18) ?
C216 C211 P2 . . 122.85(19) ?
C332 C331 C336 . . 118.1(2) ?
C332 C331 P3 . . 118.80(18) ?
C336 C331 P3 . . 123.1(2) ?
C133 C132 C131 . . 120.1(2) ?
C133 C132 H132 . . 119.9 ?
C131 C132 H132 . . 119.9 ?
C226 C221 C222 . . 119.1(2) ?
C226 C221 P2 . . 122.9(2) ?
C222 C221 P2 . . 117.9(2) ?
C215 C216 C211 . . 120.7(3) ?
C215 C216 H216 . . 119.6 ?
C211 C216 H216 . . 119.6 ?
C123 C122 C121 . . 121.4(3) ?
C123 C122 H122 . . 119.3 ?
C121 C122 H122 . . 119.3 ?
C313 C312 C311 . . 120.3(3) ?
C313 C312 H312 . . 119.8 ?
C311 C312 H312 . . 119.8 ?
C224 C225 C226 . . 120.1(3) ?
C224 C225 H225 . . 119.9 ?
C226 C225 H225 . . 119.9 ?
C211 C212 C213 . . 120.9(2) ?
C211 C212 H212 . . 119.6 ?
C213 C212 H212 . . 119.6 ?
C122 C121 C126 . . 118.3(2) ?
C122 C121 P1 . . 118.44(18) ?
C126 C121 P1 . . 123.22(19) ?
C325 C326 C321 . . 120.1(3) ?
C325 C326 H326 . . 120.0 ?
C321 C326 H326 . . 120.0 ?
C115 C116 C111 . . 119.8(2) ?
C115 C116 H116 . . 120.1 ?
C111 C116 H116 . . 120.1 ?
C114 C113 C112 . . 120.1(2) ?
C114 C113 H113 . . 119.9 ?
C112 C113 H113 . . 119.9 ?
C134 C133 C132 . . 120.7(3) ?
C134 C133 H133 . . 119.6 ?
C132 C133 H133 . . 119.6 ?
C221 C222 C223 . . 120.1(3) ?
C221 C222 H222 . . 119.9 ?
C223 C222 H222 . . 119.9 ?
C124 C125 C126 . . 120.4(3) ?
C124 C125 H125 . . 119.8 ?
C126 C125 H125 . . 119.8 ?
C135 C136 C131 . . 120.3(2) ?
C135 C136 H136 . . 119.8 ?
C131 C136 H136 . . 119.8 ?
C115 C114 C113 . . 119.7(2) ?
C115 C114 H114 . . 120.1 ?
C113 C114 H114 . . 120.1 ?
C323 C322 C321 . . 120.9(3) ?
C323 C322 H322 . . 119.6 ?
C321 C322 H322 . . 119.6 ?
C323 C324 C325 . . 119.6(3) ?
C323 C324 H324 . . 120.2 ?
C325 C324 H324 . . 120.2 ?
C324 C323 C322 . . 120.2(3) ?
C324 C323 H323 . . 119.9 ?
C322 C323 H323 . . 119.9 ?
C214 C215 C216 . . 120.0(3) ?
C214 C215 H215 . . 120.0 ?
C216 C215 H215 . . 120.0 ?
C135 C134 C133 . . 119.5(2) ?
C135 C134 H134 . . 120.3 ?
C133 C134 H134 . . 120.3 ?
C134 C135 C136 . . 120.7(3) ?
C134 C135 H135 . . 119.6 ?
C136 C135 H135 . . 119.6 ?
C335 C334 C333 . . 120.6(3) ?
C335 C334 H334 . . 119.7 ?
C333 C334 H334 . . 119.7 ?
C213 C214 C215 . . 120.1(3) ?
C213 C214 H214 . . 120.0 ?
C215 C214 H214 . . 120.0 ?
C332 C333 C334 . . 118.8(3) ?
C332 C333 H333 . . 120.6 ?
C334 C333 H333 . . 120.6 ?
C214 C213 C212 . . 120.1(3) ?
C214 C213 H213 . . 119.9 ?
C212 C213 H213 . . 119.9 ?
C125 C126 C121 . . 120.1(3) ?
C125 C126 H126 . . 119.9 ?
C121 C126 H126 . . 119.9 ?
C124 C123 C122 . . 119.5(3) ?
C124 C123 H123 . . 120.3 ?
C122 C123 H123 . . 120.3 ?
C335 C336 C331 . . 120.6(3) ?
C335 C336 H336 . . 119.7 ?
C331 C336 H336 . . 119.7 ?
C221 C226 C225 . . 119.8(3) ?
C221 C226 H226 . . 120.1 ?
C225 C226 H226 . . 120.1 ?
C326 C325 C324 . . 120.5(3) ?
C326 C325 H325 . . 119.8 ?
C324 C325 H325 . . 119.8 ?
C314 C313 C312 . . 120.1(3) ?
C314 C313 H313 . . 119.9 ?
C312 C313 H313 . . 119.9 ?
C231 C232 C233 . . 120.2(3) ?
C231 C232 H232 . . 119.9 ?
C233 C232 H232 . . 119.9 ?
C231 C236 C235 . . 121.0(3) ?
C231 C236 H236 . . 119.5 ?
C235 C236 H236 . . 119.5 ?
C224 C223 C222 . . 120.4(3) ?
C224 C223 H223 . . 119.8 ?
C222 C223 H223 . . 119.8 ?
C234 C235 C236 . . 119.3(3) ?
C234 C235 H235 . . 120.3 ?
C236 C235 H235 . . 120.3 ?
C334 C335 C336 . . 120.2(3) ?
C334 C335 H335 . . 119.9 ?
C336 C335 H335 . . 119.9 ?
C234 C233 C232 . . 120.0(3) ?
C234 C233 H233 . . 120.0 ?
C232 C233 H233 . . 120.0 ?
C315 C314 C313 . . 120.0(3) ?
C315 C314 H314 . . 120.0 ?
C313 C314 H314 . . 120.0 ?
C233 C234 C235 . . 120.6(3) ?
C233 C234 H234 . . 119.7 ?
C235 C234 H234 . . 119.7 ?
C314 C315 C316 . . 120.5(3) ?
C314 C315 H315 . . 119.7 ?
C316 C315 H315 . . 119.7 ?
C01 O01 H01 . . 109.5 ?
O01 C01 H01A . . 109.5 ?
O01 C01 H01B . . 109.5 ?
H01A C01 H01B . . 109.5 ?
O01 C01 H01C . . 109.5 ?
H01A C01 H01C . . 109.5 ?
H01B C01 H01C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 2.1503(18) y
Cu P2 . 2.3070(7) y
Cu P3 . 2.3321(6) y
Cu P1 . 2.3397(6) y
P1 C111 . 1.828(2) ?
P1 C121 . 1.832(2) ?
P1 C131 . 1.836(2) ?
P2 C231 . 1.829(2) ?
P2 C221 . 1.833(2) ?
P2 C211 . 1.840(2) ?
P3 C331 . 1.823(2) ?
P3 C311 . 1.831(3) ?
P3 C321 . 1.833(3) ?
O1 N . 1.265(3) ?
O2 N . 1.246(3) ?
O3 N . 1.227(3) ?
C111 C116 . 1.391(3) ?
C111 C112 . 1.391(3) ?
C124 C123 . 1.375(4) ?
C124 C125 . 1.383(5) ?
C124 H124 . 0.9500 ?
C224 C223 . 1.359(5) ?
C224 C225 . 1.374(5) ?
C224 H224 . 0.9500 ?
C316 C311 . 1.381(4) ?
C316 C315 . 1.393(4) ?
C316 H316 . 0.9500 ?
C231 C236 . 1.387(4) ?
C231 C232 . 1.387(3) ?
C321 C322 . 1.387(4) ?
C321 C326 . 1.397(4) ?
C131 C136 . 1.395(3) ?
C131 C132 . 1.399(3) ?
C115 C114 . 1.377(4) ?
C115 C116 . 1.388(4) ?
C115 H115 . 0.9500 ?
C311 C312 . 1.400(3) ?
C332 C333 . 1.385(4) ?
C332 C331 . 1.392(3) ?
C332 H332 . 0.9500 ?
C112 C113 . 1.384(3) ?
C112 H112 . 0.9500 ?
C211 C212 . 1.386(3) ?
C211 C216 . 1.399(3) ?
C331 C336 . 1.394(3) ?
C132 C133 . 1.384(4) ?
C132 H132 . 0.9500 ?
C221 C226 . 1.388(4) ?
C221 C222 . 1.389(4) ?
C216 C215 . 1.387(4) ?
C216 H216 . 0.9500 ?
C122 C123 . 1.385(4) ?
C122 C121 . 1.391(3) ?
C122 H122 . 0.9500 ?
C312 C313 . 1.390(4) ?
C312 H312 . 0.9500 ?
C225 C226 . 1.398(4) ?
C225 H225 . 0.9500 ?
C212 C213 . 1.391(4) ?
C212 H212 . 0.9500 ?
C121 C126 . 1.397(3) ?
C326 C325 . 1.383(4) ?
C326 H326 . 0.9500 ?
C116 H116 . 0.9500 ?
C113 C114 . 1.379(4) ?
C113 H113 . 0.9500 ?
C133 C134 . 1.382(4) ?
C133 H133 . 0.9500 ?
C222 C223 . 1.392(4) ?
C222 H222 . 0.9500 ?
C125 C126 . 1.386(4) ?
C125 H125 . 0.9500 ?
C136 C135 . 1.387(4) ?
C136 H136 . 0.9500 ?
C114 H114 . 0.9500 ?
C322 C323 . 1.380(4) ?
C322 H322 . 0.9500 ?
C324 C323 . 1.378(4) ?
C324 C325 . 1.385(4) ?
C324 H324 . 0.9500 ?
C323 H323 . 0.9500 ?
C215 C214 . 1.380(4) ?
C215 H215 . 0.9500 ?
C134 C135 . 1.372(4) ?
C134 H134 . 0.9500 ?
C135 H135 . 0.9500 ?
C334 C335 . 1.374(4) ?
C334 C333 . 1.388(4) ?
C334 H334 . 0.9500 ?
C214 C213 . 1.371(4) ?
C214 H214 . 0.9500 ?
C333 H333 . 0.9500 ?
C213 H213 . 0.9500 ?
C126 H126 . 0.9500 ?
C123 H123 . 0.9500 ?
C336 C335 . 1.386(4) ?
C336 H336 . 0.9500 ?
C226 H226 . 0.9500 ?
C325 H325 . 0.9500 ?
C313 C314 . 1.377(5) ?
C313 H313 . 0.9500 ?
C232 C233 . 1.394(4) ?
C232 H232 . 0.9500 ?
C236 C235 . 1.391(4) ?
C236 H236 . 0.9500 ?
C223 H223 . 0.9500 ?
C235 C234 . 1.378(5) ?
C235 H235 . 0.9500 ?
C335 H335 . 0.9500 ?
C233 C234 . 1.375(5) ?
C233 H233 . 0.9500 ?
C314 C315 . 1.367(5) ?
C314 H314 . 0.9500 ?
C234 H234 . 0.9500 ?
C315 H315 . 0.9500 ?
O01 C01 . 1.382(4) ?
O01 H01 . 0.8400 ?
C01 H01A . 0.9800 ?
C01 H01B . 0.9800 ?
C01 H01C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O01 H01 O2 . 0.84 2.03 2.835(3) 159.0
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Cu P1 C111 . . . . -44.63(10) ?
P2 Cu P1 C111 . . . . -164.03(8) ?
P3 Cu P1 C111 . . . . 54.58(9) ?
O1 Cu P1 C121 . . . . -164.54(10) ?
P2 Cu P1 C121 . . . . 76.06(9) ?
P3 Cu P1 C121 . . . . -65.34(9) ?
O1 Cu P1 C131 . . . . 73.89(10) ?
P2 Cu P1 C131 . . . . -45.51(9) ?
P3 Cu P1 C131 . . . . 173.09(9) ?
O1 Cu P2 C231 . . . . 79.69(11) ?
P3 Cu P2 C231 . . . . -25.50(10) ?
P1 Cu P2 C231 . . . . -166.70(9) ?
O1 Cu P2 C221 . . . . -44.25(11) ?
P3 Cu P2 C221 . . . . -149.45(9) ?
P1 Cu P2 C221 . . . . 69.35(10) ?
O1 Cu P2 C211 . . . . -163.59(10) ?
P3 Cu P2 C211 . . . . 91.21(8) ?
P1 Cu P2 C211 . . . . -49.98(9) ?
O1 Cu P3 C331 . . . . -159.83(10) ?
P2 Cu P3 C331 . . . . -45.58(9) ?
P1 Cu P3 C331 . . . . 98.95(9) ?
O1 Cu P3 C311 . . . . -37.52(11) ?
P2 Cu P3 C311 . . . . 76.73(10) ?
P1 Cu P3 C311 . . . . -138.73(10) ?
O1 Cu P3 C321 . . . . 80.52(10) ?
P2 Cu P3 C321 . . . . -165.23(9) ?
P1 Cu P3 C321 . . . . -20.69(10) ?
P2 Cu O1 N . . . . -27.8(2) ?
P3 Cu O1 N . . . . 89.75(19) ?
P1 Cu O1 N . . . . -155.85(18) ?
Cu O1 N O3 . . . . 19.2(3) ?
Cu O1 N O2 . . . . -161.71(18) ?
C121 P1 C111 C116 . . . . -10.8(2) ?
C131 P1 C111 C116 . . . . 95.2(2) ?
Cu P1 C111 C116 . . . . -137.20(19) ?
C121 P1 C111 C112 . . . . 174.68(18) ?
C131 P1 C111 C112 . . . . -79.3(2) ?
Cu P1 C111 C112 . . . . 48.3(2) ?
C221 P2 C231 C236 . . . . -154.1(2) ?
C211 P2 C231 C236 . . . . -48.3(2) ?
Cu P2 C231 C236 . . . . 75.2(2) ?
C221 P2 C231 C232 . . . . 33.1(2) ?
C211 P2 C231 C232 . . . . 138.9(2) ?
Cu P2 C231 C232 . . . . -97.6(2) ?
C331 P3 C321 C322 . . . . -5.1(2) ?
C311 P3 C321 C322 . . . . -111.8(2) ?
Cu P3 C321 C322 . . . . 121.6(2) ?
C331 P3 C321 C326 . . . . 175.31(19) ?
C311 P3 C321 C326 . . . . 68.6(2) ?
Cu P3 C321 C326 . . . . -57.9(2) ?
C111 P1 C131 C136 . . . . 173.54(19) ?
C121 P1 C131 C136 . . . . -80.2(2) ?
Cu P1 C131 C136 . . . . 47.6(2) ?
C111 P1 C131 C132 . . . . -6.3(2) ?
C121 P1 C131 C132 . . . . 99.9(2) ?
Cu P1 C131 C132 . . . . -132.27(19) ?
C315 C316 C311 C312 . . . . 0.1(5) ?
C315 C316 C311 P3 . . . . -177.6(3) ?
C331 P3 C311 C316 . . . . 85.7(2) ?
C321 P3 C311 C316 . . . . -167.7(2) ?
Cu P3 C311 C316 . . . . -43.0(3) ?
C331 P3 C311 C312 . . . . -91.8(2) ?
C321 P3 C311 C312 . . . . 14.8(2) ?
Cu P3 C311 C312 . . . . 139.4(2) ?
C116 C111 C112 C113 . . . . -1.0(4) ?
P1 C111 C112 C113 . . . . 173.72(19) ?
C231 P2 C211 C212 . . . . 136.60(19) ?
C221 P2 C211 C212 . . . . -115.6(2) ?
Cu P2 C211 C212 . . . . 12.5(2) ?
C231 P2 C211 C216 . . . . -45.4(2) ?
C221 P2 C211 C216 . . . . 62.4(2) ?
Cu P2 C211 C216 . . . . -169.52(18) ?
C333 C332 C331 C336 . . . . 0.6(4) ?
C333 C332 C331 P3 . . . . -177.87(19) ?
C311 P3 C331 C332 . . . . -163.81(19) ?
C321 P3 C331 C332 . . . . 90.9(2) ?
Cu P3 C331 C332 . . . . -34.6(2) ?
C311 P3 C331 C336 . . . . 17.8(2) ?
C321 P3 C331 C336 . . . . -87.5(2) ?
Cu P3 C331 C336 . . . . 147.10(19) ?
C136 C131 C132 C133 . . . . -1.2(4) ?
P1 C131 C132 C133 . . . . 178.7(2) ?
C231 P2 C221 C226 . . . . 41.8(2) ?
C211 P2 C221 C226 . . . . -63.8(2) ?
Cu P2 C221 C226 . . . . 170.72(19) ?
C231 P2 C221 C222 . . . . -141.0(2) ?
C211 P2 C221 C222 . . . . 113.3(2) ?
Cu P2 C221 C222 . . . . -12.1(2) ?
C212 C211 C216 C215 . . . . 1.5(4) ?
P2 C211 C216 C215 . . . . -176.5(2) ?
C316 C311 C312 C313 . . . . 0.4(4) ?
P3 C311 C312 C313 . . . . 178.0(2) ?
C223 C224 C225 C226 . . . . 0.8(5) ?
C216 C211 C212 C213 . . . . -0.6(4) ?
P2 C211 C212 C213 . . . . 177.49(19) ?
C123 C122 C121 C126 . . . . 0.8(4) ?
C123 C122 C121 P1 . . . . -177.7(2) ?
C111 P1 C121 C122 . . . . -76.8(2) ?
C131 P1 C121 C122 . . . . 178.80(19) ?
Cu P1 C121 C122 . . . . 49.6(2) ?
C111 P1 C121 C126 . . . . 104.8(2) ?
C131 P1 C121 C126 . . . . 0.4(2) ?
Cu P1 C121 C126 . . . . -128.8(2) ?
C322 C321 C326 C325 . . . . 0.7(4) ?
P3 C321 C326 C325 . . . . -179.7(2) ?
C114 C115 C116 C111 . . . . -0.2(4) ?
C112 C111 C116 C115 . . . . 1.6(4) ?
P1 C111 C116 C115 . . . . -172.9(2) ?
C111 C112 C113 C114 . . . . -1.0(4) ?
C131 C132 C133 C134 . . . . 0.0(4) ?
C226 C221 C222 C223 . . . . 2.7(4) ?
P2 C221 C222 C223 . . . . -174.5(2) ?
C123 C124 C125 C126 . . . . 0.9(5) ?
C132 C131 C136 C135 . . . . 1.2(4) ?
P1 C131 C136 C135 . . . . -178.7(2) ?
C116 C115 C114 C113 . . . . -1.8(5) ?
C112 C113 C114 C115 . . . . 2.4(4) ?
C326 C321 C322 C323 . . . . 0.1(4) ?
P3 C321 C322 C323 . . . . -179.4(2) ?
C325 C324 C323 C322 . . . . 1.9(4) ?
C321 C322 C323 C324 . . . . -1.4(4) ?
C211 C216 C215 C214 . . . . -1.2(4) ?
C132 C133 C134 C135 . . . . 1.0(4) ?
C133 C134 C135 C136 . . . . -1.0(4) ?
C131 C136 C135 C134 . . . . -0.1(4) ?
C216 C215 C214 C213 . . . . -0.1(4) ?
C331 C332 C333 C334 . . . . -1.5(4) ?
C335 C334 C333 C332 . . . . 1.2(4) ?
C215 C214 C213 C212 . . . . 1.1(4) ?
C211 C212 C213 C214 . . . . -0.7(4) ?
C124 C125 C126 C121 . . . . -0.7(5) ?
C122 C121 C126 C125 . . . . -0.2(4) ?
P1 C121 C126 C125 . . . . 178.2(2) ?
C125 C124 C123 C122 . . . . -0.2(5) ?
C121 C122 C123 C124 . . . . -0.6(4) ?
C332 C331 C336 C335 . . . . 0.8(4) ?
P3 C331 C336 C335 . . . . 179.1(2) ?
C222 C221 C226 C225 . . . . -1.5(4) ?
P2 C221 C226 C225 . . . . 175.6(2) ?
C224 C225 C226 C221 . . . . -0.3(5) ?
C321 C326 C325 C324 . . . . -0.2(4) ?
C323 C324 C325 C326 . . . . -1.1(4) ?
C311 C312 C313 C314 . . . . -0.4(5) ?
C236 C231 C232 C233 . . . . 1.0(4) ?
P2 C231 C232 C233 . . . . 173.8(2) ?
C232 C231 C236 C235 . . . . -1.2(4) ?
P2 C231 C236 C235 . . . . -174.3(2) ?
C225 C224 C223 C222 . . . . 0.4(5) ?
C221 C222 C223 C224 . . . . -2.2(5) ?
C231 C236 C235 C234 . . . . 1.0(5) ?
C333 C334 C335 C336 . . . . 0.1(4) ?
C331 C336 C335 C334 . . . . -1.1(4) ?
C231 C232 C233 C234 . . . . -0.6(4) ?
C312 C313 C314 C315 . . . . 0.0(5) ?
C232 C233 C234 C235 . . . . 0.3(5) ?
C236 C235 C234 C233 . . . . -0.5(5) ?
C313 C314 C315 C316 . . . . 0.5(5) ?
C311 C316 C315 C314 . . . . -0.5(5) ?
