#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323163.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_4323163
loop_
_publ_author_name
'Donald J. Darensbourg'
'David L. Larkins'
'Joseph H. Reibenspies'
_publ_section_title
;
 Bis(triphenylphosphine)copper(I) Complexes of Orotate and
 l-Dihydroorotate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6125
_journal_page_last               6128
_journal_paper_doi               10.1021/ic980464m
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C42 H39 Cu N2 O5 P2'
_chemical_formula_weight         777.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.452(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.750(3)
_cell_length_b                   14.846(6)
_cell_length_c                   17.382(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3701.9(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11568
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.725
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1616
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.175(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     937
_refine_ls_number_reflns         11177
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         1.981
_refine_ls_shift/esd_mean        0.199
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1641
_refine_ls_wR_factor_obs         0.1430
_reflns_number_observed          8898
_reflns_number_total             11181
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980464m_1.cif
_cod_data_source_block           dd367
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3702.0(18)
_cod_database_code               4323163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu -0.98630(4) 2.47900(4) -1.17709(3) 0.01665(12) Uani 1 d . .
P1 P -1.13407(9) 2.51989(9) -1.23589(7) 0.0181(2) Uani 1 d . .
P2 P -0.87234(8) 2.48872(9) -1.24447(6) 0.0145(2) Uani 1 d . .
O1 O -1.0182(3) 2.8487(2) -0.8614(2) 0.0279(8) Uani 1 d . .
O2 O -0.9766(3) 2.8658(2) -0.9766(2) 0.0297(9) Uani 1 d . .
O3 O -1.0606(3) 2.5020(3) -0.8716(2) 0.0345(9) Uani 1 d . .
O4 O -0.9437(3) 2.5774(2) -1.0809(2) 0.0218(7) Uani 1 d . .
N1 N -0.9649(3) 2.6897(3) -0.9996(2) 0.0187(8) Uani 1 d . .
H1A H -0.9623(3) 2.7301(3) -1.0344(2) 0.022 Uiso 1 calc R .
N2 N -0.9897(3) 2.5405(3) -0.9690(2) 0.0214(9) Uani 1 d . .
H2A H -0.9786(3) 2.4847(3) -0.9763(2) 0.026 Uiso 1 calc R .
C1 C -1.2175(4) 2.5415(4) -1.1749(3) 0.0240(10) Uani 1 d . .
C2 C -1.1994(4) 2.5044(4) -1.0995(3) 0.0256(11) Uani 1 d . .
H2B H -1.1479(4) 2.4672(4) -1.0824(3) 0.031 Uiso 1 calc R .
C3 C -1.2584(5) 2.5230(5) -1.0497(4) 0.042(2) Uani 1 d . .
H3A H -1.2454(5) 2.4987(5) -0.9990(4) 0.050 Uiso 1 calc R .
C4 C -1.3366(5) 2.5774(5) -1.0746(4) 0.042(2) Uani 1 d . .
H4A H -1.3749(5) 2.5902(5) -1.0404(4) 0.050 Uiso 1 calc R .
C5 C -1.3569(5) 2.6125(6) -1.1505(4) 0.046(2) Uani 1 d . .
H5A H -1.4106(5) 2.6466(6) -1.1683(4) 0.055 Uiso 1 calc R .
C6 C -1.2962(4) 2.5962(5) -1.2005(4) 0.0386(15) Uani 1 d . .
H6A H -1.3084(4) 2.6218(5) -1.2507(4) 0.046 Uiso 1 calc R .
C7 C -1.1879(4) 2.4337(4) -1.3060(3) 0.0228(10) Uani 1 d . .
C8 C -1.2841(4) 2.4261(4) -1.3363(3) 0.0318(12) Uani 1 d . .
H8A H -1.3247(4) 2.4666(4) -1.3209(3) 0.038 Uiso 1 calc R .
C9 C -1.3190(5) 2.3567(5) -1.3903(4) 0.048(2) Uani 1 d . .
H9A H -1.3829(5) 2.3513(5) -1.4107(4) 0.058 Uiso 1 calc R .
C10 C -1.2586(6) 2.2961(5) -1.4135(4) 0.049(2) Uani 1 d . .
H10A H -1.2825(6) 2.2507(5) -1.4493(4) 0.058 Uiso 1 calc R .
C11 C -1.1663(6) 2.3026(4) -1.3845(4) 0.041(2) Uani 1 d . .
H11A H -1.1262(6) 2.2622(4) -1.4006(4) 0.050 Uiso 1 calc R .
C12 C -1.1300(5) 2.3712(4) -1.3295(3) 0.0305(12) Uani 1 d . .
H12A H -1.0660(5) 2.3744(4) -1.3087(3) 0.037 Uiso 1 calc R .
C13 C -1.1442(4) 2.6247(4) -1.2934(3) 0.0242(11) Uani 1 d . .
C14 C -1.2063(5) 2.6389(5) -1.3663(4) 0.0386(15) Uani 1 d . .
H14A H -1.2447(5) 2.5924(5) -1.3906(4) 0.046 Uiso 1 calc R .
C15 C -1.2107(5) 2.7240(6) -1.4029(5) 0.053(2) Uani 1 d . .
H15A H -1.2527(5) 2.7344(6) -1.4510(5) 0.064 Uiso 1 calc R .
C16 C -1.1504(5) 2.7937(5) -1.3660(4) 0.048(2) Uani 1 d . .
H16A H -1.1535(5) 2.8501(5) -1.3896(4) 0.057 Uiso 1 calc R .
C17 C -1.0877(6) 2.7785(4) -1.2957(4) 0.046(2) Uani 1 d . .
H17A H -1.0476(6) 2.8243(4) -1.2724(4) 0.055 Uiso 1 calc R .
C18 C -1.0834(5) 2.6942(4) -1.2585(4) 0.0356(14) Uani 1 d . .
H18A H -1.0405(5) 2.6842(4) -1.2108(4) 0.043 Uiso 1 calc R .
C19 C -0.8689(4) 2.3861(3) -1.3013(3) 0.0179(9) Uani 1 d . .
C20 C -0.8607(5) 2.3050(4) -1.2603(3) 0.0318(13) Uani 1 d . .
H20A H -0.8570(5) 2.3056(4) -1.2061(3) 0.038 Uiso 1 calc R .
C21 C -0.8580(5) 2.2230(4) -1.2982(4) 0.0346(14) Uani 1 d . .
H21A H -0.8529(5) 2.1697(4) -1.2695(4) 0.041 Uiso 1 calc R .
C22 C -0.8629(5) 2.2206(4) -1.3776(4) 0.038(2) Uani 1 d . .
H22A H -0.8593(5) 2.1659(4) -1.4028(4) 0.046 Uiso 1 calc R .
C23 C -0.8731(6) 2.2993(5) -1.4196(4) 0.043(2) Uani 1 d . .
H23A H -0.8790(6) 2.2975(5) -1.4740(4) 0.051 Uiso 1 calc R .
C24 C -0.8749(5) 2.3825(4) -1.3821(3) 0.0311(13) Uani 1 d . .
H24A H -0.8801(5) 2.4355(4) -1.4114(3) 0.037 Uiso 1 calc R .
C25 C -0.8832(4) 2.5788(3) -1.3185(3) 0.0177(9) Uani 1 d . .
C26 C -0.9677(4) 2.5819(4) -1.3759(3) 0.0220(10) Uani 1 d . .
H26A H -1.0128(4) 2.5380(4) -1.3764(3) 0.026 Uiso 1 calc R .
C27 C -0.9842(4) 2.6508(4) -1.4325(3) 0.0275(11) Uani 1 d . .
H27A H -1.0394(4) 2.6513(4) -1.4714(3) 0.033 Uiso 1 calc R .
C28 C -0.9189(5) 2.7178(4) -1.4306(3) 0.0321(13) Uani 1 d . .
H28A H -0.9306(5) 2.7642(4) -1.4676(3) 0.038 Uiso 1 calc R .
C29 C -0.8360(4) 2.7159(4) -1.3736(4) 0.0324(13) Uani 1 d . .
H29A H -0.7918(4) 2.7608(4) -1.3726(4) 0.039 Uiso 1 calc R .
C30 C -0.8185(4) 2.6466(4) -1.3173(3) 0.0281(11) Uani 1 d . .
H30A H -0.7628(4) 2.6462(4) -1.2789(3) 0.034 Uiso 1 calc R .
C31 C -0.7516(3) 2.4966(3) -1.1879(3) 0.0184(9) Uani 1 d . .
C32 C -0.6769(3) 2.4891(4) -1.2244(3) 0.0232(9) Uani 1 d . .
H32A H -0.6885(3) 2.4824(4) -1.2790(3) 0.028 Uiso 1 calc R .
C33 C -0.5858(3) 2.4915(4) -1.1799(3) 0.0252(10) Uani 1 d . .
H33A H -0.5364(3) 2.4870(4) -1.2045(3) 0.030 Uiso 1 calc R .
C34 C -0.5688(4) 2.5007(4) -1.0981(3) 0.0280(11) Uani 1 d . .
H34A H -0.5079(4) 2.5016(4) -1.0678(3) 0.034 Uiso 1 calc R .
C35 C -0.6419(4) 2.5086(4) -1.0619(3) 0.0297(12) Uani 1 d . .
H35A H -0.6300(4) 2.5157(4) -1.0073(3) 0.036 Uiso 1 calc R .
C36 C -0.7339(3) 2.5061(3) -1.1060(3) 0.0222(10) Uani 1 d . .
H36A H -0.7830(3) 2.5108(3) -1.0810(3) 0.027 Uiso 1 calc R .
C1L C -0.9914(4) 2.8207(3) -0.9197(3) 0.0193(9) Uani 1 d . .
C2L C -0.9696(3) 2.7185(3) -0.9200(3) 0.0163(9) Uani 1 d . .
H2LA H -0.9083(3) 2.7084(3) -0.8845(3) 0.020 Uiso 1 calc R .
C3L C -0.9644(3) 2.6033(3) -1.0198(3) 0.0162(8) Uani 1 d . .
C4L C -1.0307(4) 2.5611(3) -0.9086(3) 0.0210(10) Uani 1 d . .
C5L C -1.0406(4) 2.6597(3) -0.8915(3) 0.0210(10) Uani 1 d . .
H5LA H -1.0327(4) 2.6679(3) -0.8350(3) 0.025 Uiso 1 calc R .
H5LB H -1.1030(4) 2.6794(3) -0.9172(3) 0.025 Uiso 1 calc R .
Cu2 Cu -0.48836(4) 2.98837(5) -1.31000(3) 0.01777(12) Uani 1 d . .
P3 P -0.33777(9) 3.01883(9) -1.25374(7) 0.0183(2) Uani 1 d . .
P4 P -0.61057(8) 2.99585(8) -1.25261(6) 0.0156(2) Uani 1 d . .
O5 O -0.4992(3) 3.3600(2) -1.6462(2) 0.0300(9) Uani 1 d . .
O6 O -0.5188(3) 3.3803(3) -1.5224(2) 0.0311(9) Uani 1 d . .
O7 O -0.4629(4) 3.0129(3) -1.6376(2) 0.0443(12) Uani 1 d . .
O8 O -0.5229(3) 3.0952(2) -1.4036(2) 0.0279(8) Uani 1 d . .
N3 N -0.4657(4) 3.1721(3) -1.6111(3) 0.0370(13) Uani 1 d . .
H3B H -0.4273(4) 3.1921(3) -1.6374(3) 0.044 Uiso 1 calc R .
N4 N -0.5053(3) 3.0557(3) -1.5257(2) 0.0222(9) Uani 1 d . .
H4B H -0.5164(3) 3.0004(3) -1.5162(2) 0.027 Uiso 1 calc R .
C37 C -0.2600(4) 3.0339(3) -1.3208(3) 0.0241(10) Uani 1 d . .
C38 C -0.2922(4) 3.0065(4) -1.3991(3) 0.0276(11) Uani 1 d . .
H38A H -0.3515(4) 2.9816(4) -1.4154(3) 0.033 Uiso 1 calc R .
C39 C -0.2362(5) 3.0161(5) -1.4532(3) 0.0397(15) Uani 1 d . .
H39A H -0.2585(5) 2.9985(5) -1.5055(3) 0.048 Uiso 1 calc R .
C40 C -0.1468(5) 3.0522(5) -1.4285(4) 0.044(2) Uani 1 d . .
H40A H -0.1092(5) 3.0588(5) -1.4643(4) 0.052 Uiso 1 calc R .
C41 C -0.1145(5) 3.0780(4) -1.3504(4) 0.043(2) Uani 1 d . .
H41A H -0.0543(5) 3.1005(4) -1.3336(4) 0.051 Uiso 1 calc R .
C42 C -0.1708(4) 3.0709(4) -1.2968(4) 0.0339(13) Uani 1 d . .
H42A H -0.1491(4) 3.0907(4) -1.2451(4) 0.041 Uiso 1 calc R .
C43 C -0.2876(4) 2.9276(3) -1.1872(3) 0.0205(10) Uani 1 d . .
C44 C -0.1956(4) 2.9011(4) -1.1736(3) 0.0295(12) Uani 1 d . .
H44A H -0.1563(4) 2.9278(4) -1.2018(3) 0.035 Uiso 1 calc R .
C45 C -0.1608(5) 2.8341(5) -1.1176(4) 0.0394(15) Uani 1 d . .
H45A H -0.0990(5) 2.8157(5) -1.1095(4) 0.047 Uiso 1 calc R .
C46 C -0.2191(5) 2.7951(5) -1.0741(4) 0.042(2) Uani 1 d . .
H46A H -0.1963(5) 2.7514(5) -1.0362(4) 0.051 Uiso 1 calc R .
C47 C -0.3106(5) 2.8220(5) -1.0879(4) 0.0379(15) Uani 1 d . .
H47A H -0.3498(5) 2.7965(5) -1.0591(4) 0.045 Uiso 1 calc R .
C48 C -0.3453(4) 2.8875(4) -1.1450(4) 0.0331(13) Uani 1 d . .
H48A H -0.4077(4) 2.9041(4) -1.1547(4) 0.040 Uiso 1 calc R .
C49 C -0.3105(4) 3.1187(4) -1.1890(3) 0.0218(10) Uani 1 d . .
C50 C -0.2774(4) 3.1109(4) -1.1074(3) 0.0266(11) Uani 1 d . .
H50A H -0.2637(4) 3.0545(4) -1.0845(3) 0.032 Uiso 1 calc R .
C52 C -0.2821(5) 3.2721(4) -1.0928(4) 0.040(2) Uani 1 d . .
H52A H -0.2726(5) 3.3229(4) -1.0605(4) 0.048 Uiso 1 calc R .
C53 C -0.2648(5) 3.1879(5) -1.0603(4) 0.0366(14) Uani 1 d . .
H53A H -0.2443(5) 3.1821(5) -1.0057(4) 0.044 Uiso 1 calc R .
C53 C -0.3138(5) 3.2814(4) -1.1739(4) 0.041(2) Uani 1 d . .
H53B H -0.3248(5) 3.3384(4) -1.1963(4) 0.050 Uiso 1 calc R .
C54 C -0.3294(5) 3.2048(4) -1.2222(4) 0.0331(13) Uani 1 d . .
H54A H -0.3523(5) 3.2110(4) -1.2765(4) 0.040 Uiso 1 calc R .
C55 C -0.6046(3) 2.9040(3) -1.1822(3) 0.0174(9) Uani 1 d . .
C56 C -0.6125(4) 2.8143(3) -1.2116(3) 0.0252(11) Uani 1 d . .
H56A H -0.6251(4) 2.8044(3) -1.2658(3) 0.030 Uiso 1 calc R .
C57 C -0.6019(4) 2.7423(4) -1.1608(4) 0.0323(13) Uani 1 d . .
H57A H -0.6098(4) 2.6842(4) -1.1812(4) 0.039 Uiso 1 calc R .
C58 C -0.5795(4) 2.7550(4) -1.0794(3) 0.0327(13) Uani 1 d . .
H58A H -0.5706(4) 2.7058(4) -1.0453(3) 0.039 Uiso 1 calc R .
C59 C -0.5708(5) 2.8413(4) -1.0503(3) 0.0354(14) Uani 1 d . .
H59A H -0.5568(5) 2.8505(4) -0.9958(3) 0.043 Uiso 1 calc R .
C60 C -0.5826(4) 2.9155(4) -1.1007(3) 0.0283(12) Uani 1 d . .
H60A H -0.5756(4) 2.9733(4) -1.0796(3) 0.034 Uiso 1 calc R .
C61 C -0.6218(3) 3.0984(3) -1.1966(3) 0.0166(9) Uani 1 d . .
C62 C -0.6847(5) 3.1100(4) -1.1491(3) 0.0322(13) Uani 1 d . .
H62A H -0.7242(5) 3.0631(4) -1.1430(3) 0.039 Uiso 1 calc R .
C63 C -0.6890(4) 3.1916(4) -1.1107(4) 0.0333(13) Uani 1 d . .
H63A H -0.7331(4) 3.1992(4) -1.0807(4) 0.040 Uiso 1 calc R .
C64 C -0.6289(4) 3.2614(4) -1.1163(4) 0.0318(12) Uani 1 d . .
H64A H -0.6294(4) 3.3144(4) -1.0880(4) 0.038 Uiso 1 calc R .
C65 C -0.5685(6) 3.2502(5) -1.1649(5) 0.053(2) Uani 1 d . .
H65A H -0.5305(6) 3.2979(5) -1.1721(5) 0.063 Uiso 1 calc R .
C66 C -0.5628(5) 3.1690(4) -1.2036(4) 0.040(2) Uani 1 d . .
H66A H -0.5193(5) 3.1622(4) -1.2343(4) 0.048 Uiso 1 calc R .
C67 C -0.7255(3) 2.9816(4) -1.3207(3) 0.0198(8) Uani 1 d . .
C68 C -0.8071(4) 2.9679(4) -1.2949(3) 0.0262(11) Uani 1 d . .
H68A H -0.8051(4) 2.9661(4) -1.2410(3) 0.031 Uiso 1 calc R .
C69 C -0.8908(4) 2.9571(4) -1.3492(4) 0.0332(13) Uani 1 d . .
H69A H -0.9452(4) 2.9477(4) -1.3319(4) 0.040 Uiso 1 calc R .
C70 C -0.8942(5) 2.9603(4) -1.4301(4) 0.0385(15) Uani 1 d . .
H70A H -0.9510(5) 2.9546(4) -1.4666(4) 0.046 Uiso 1 calc R .
C71 C -0.8141(4) 2.9718(5) -1.4553(3) 0.0380(14) Uani 1 d . .
H71A H -0.8163(4) 2.9726(5) -1.5092(3) 0.046 Uiso 1 calc R .
C72 C -0.7294(4) 2.9824(4) -1.4012(3) 0.0306(11) Uani 1 d . .
H72A H -0.6750(4) 2.9900(4) -1.4190(3) 0.037 Uiso 1 calc R .
C6L C -0.5130(4) 3.3339(3) -1.5815(3) 0.0189(9) Uani 1 d . .
C7L C -0.5300(4) 3.2309(3) -1.5752(3) 0.0168(9) Uani 1 d . .
H7LA H -0.5944(4) 3.2182(3) -1.6035(3) 0.020 Uiso 1 calc R .
C8L C -0.5204(3) 3.2061(3) -1.4928(2) 0.0139(8) Uani 1 d . .
H8LA H -0.4643(3) 3.2351(3) -1.4628(2) 0.017 Uiso 1 calc R .
H8LB H -0.5723(3) 3.2332(3) -1.4758(2) 0.017 Uiso 1 calc R .
C9L C -0.5162(4) 3.1193(3) -1.4702(3) 0.0185(9) Uani 1 d . .
C10L C -0.4786(4) 3.0735(3) -1.5938(3) 0.0243(10) Uani 1 d . .
O200 O -1.5422(4) 2.3190(3) -1.3570(3) 0.0442(12) Uani 1 d . .
C200 C -1.6372(5) 2.3034(6) -1.3726(5) 0.054(2) Uani 1 d . .
H20B H -1.6488(5) 2.2398(6) -1.3774(5) 0.081 Uiso 1 calc R .
H20C H -1.6670(5) 2.3327(6) -1.4211(5) 0.081 Uiso 1 calc R .
H20D H -1.6616(5) 2.3270(6) -1.3301(5) 0.081 Uiso 1 calc R .
O201 O -0.9161(4) 2.8062(3) -1.1176(3) 0.0465(13) Uani 1 d . .
C201 C -0.8449(5) 2.7835(5) -1.1538(4) 0.045(2) Uani 1 d . .
H20E H -0.8576(5) 2.8087(5) -1.2061(4) 0.067 Uiso 1 calc R .
H20F H -0.8408(5) 2.7192(5) -1.1570(4) 0.067 Uiso 1 calc R .
H20G H -0.7870(5) 2.8070(5) -1.1233(4) 0.067 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu1 O4 113.44(15) 2_343 . ?
O1 Cu1 P1 110.89(13) 2_343 . ?
O4 Cu1 P1 103.86(11) . . ?
O1 Cu1 P2 104.96(12) 2_343 . ?
O4 Cu1 P2 103.65(10) . . ?
P1 Cu1 P2 120.11(5) . . ?
C7 P1 C1 105.3(2) . . ?
C7 P1 C13 105.3(2) . . ?
C1 P1 C13 100.7(2) . . ?
C7 P1 Cu1 109.8(2) . . ?
C1 P1 Cu1 119.5(2) . . ?
C13 P1 Cu1 114.9(2) . . ?
C19 P2 C31 101.4(2) . . ?
C19 P2 C25 103.8(2) . . ?
C31 P2 C25 104.2(2) . . ?
C19 P2 Cu1 110.1(2) . . ?
C31 P2 Cu1 118.24(14) . . ?
C25 P2 Cu1 117.0(2) . . ?
C1L O1 Cu1 126.3(3) . 2_353 ?
C3L O4 Cu1 141.1(2) . . ?
C3L N1 C2L 122.4(3) . . ?
C4L N2 C3L 124.8(3) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 P1 118.0(4) . . ?
C6 C1 P1 122.5(4) . . ?
C1 C2 C3 119.9(6) . . ?
C2 C3 C4 121.0(6) . . ?
C5 C4 C3 119.6(6) . . ?
C4 C5 C6 119.8(6) . . ?
C5 C6 C1 120.2(6) . . ?
C12 C7 C8 118.4(5) . . ?
C12 C7 P1 117.8(4) . . ?
C8 C7 P1 123.8(4) . . ?
C7 C8 C9 119.4(6) . . ?
C10 C9 C8 120.5(7) . . ?
C11 C10 C9 120.5(7) . . ?
C10 C11 C12 119.8(7) . . ?
C7 C12 C11 121.3(6) . . ?
C14 C13 C18 119.9(6) . . ?
C14 C13 P1 125.1(5) . . ?
C18 C13 P1 115.0(4) . . ?
C13 C14 C15 119.8(7) . . ?
C14 C15 C16 119.4(7) . . ?
C17 C16 C15 120.5(6) . . ?
C16 C17 C18 120.5(7) . . ?
C17 C18 C13 119.9(6) . . ?
C24 C19 C20 117.7(5) . . ?
C24 C19 P2 125.2(4) . . ?
C20 C19 P2 117.1(4) . . ?
C21 C20 C19 121.6(5) . . ?
C22 C21 C20 120.2(6) . . ?
C23 C22 C21 119.3(6) . . ?
C22 C23 C24 121.2(5) . . ?
C19 C24 C23 120.0(5) . . ?
C30 C25 C26 118.8(5) . . ?
C30 C25 P2 124.9(4) . . ?
C26 C25 P2 116.1(4) . . ?
C27 C26 C25 120.2(5) . . ?
C28 C27 C26 120.3(5) . . ?
C29 C28 C27 119.8(5) . . ?
C28 C29 C30 120.3(5) . . ?
C25 C30 C29 120.6(5) . . ?
C36 C31 C32 119.5(4) . . ?
C36 C31 P2 118.9(3) . . ?
C32 C31 P2 121.5(3) . . ?
C33 C32 C31 120.5(4) . . ?
C32 C33 C34 119.6(4) . . ?
C35 C34 C33 120.1(5) . . ?
C34 C35 C36 120.8(5) . . ?
C31 C36 C35 119.5(5) . . ?
O1 C1L O2 127.7(4) . . ?
O1 C1L C2L 115.8(4) . . ?
O2 C1L C2L 116.5(4) . . ?
N1 C2L C5L 109.0(3) . . ?
N1 C2L C1L 110.1(3) . . ?
C5L C2L C1L 113.5(4) . . ?
O4 C3L N1 123.1(4) . . ?
O4 C3L N2 119.6(3) . . ?
N1 C3L N2 117.3(3) . . ?
O3 C4L N2 121.4(4) . . ?
O3 C4L C5L 121.9(4) . . ?
N2 C4L C5L 116.7(4) . . ?
C4L C5L C2L 112.7(4) . . ?
O5 Cu2 O8 113.8(2) 2_442 . ?
O5 Cu2 P3 110.04(13) 2_442 . ?
O8 Cu2 P3 101.96(11) . . ?
O5 Cu2 P4 101.44(12) 2_442 . ?
O8 Cu2 P4 102.47(11) . . ?
P3 Cu2 P4 127.30(5) . . ?
C43 P3 C37 105.8(2) . . ?
C43 P3 C49 102.2(2) . . ?
C37 P3 C49 102.1(2) . . ?
C43 P3 Cu2 109.9(2) . . ?
C37 P3 Cu2 116.6(2) . . ?
C49 P3 Cu2 118.6(2) . . ?
C55 P4 C61 105.1(2) . . ?
C55 P4 C67 103.9(2) . . ?
C61 P4 C67 104.7(2) . . ?
C55 P4 Cu2 110.0(2) . . ?
C61 P4 Cu2 117.1(2) . . ?
C67 P4 Cu2 114.89(15) . . ?
C6L O5 Cu2 127.2(3) . 2_452 ?
C9L O8 Cu2 145.9(3) . . ?
C10L N3 C7L 110.7(3) . . ?
C10L N4 C9L 125.3(3) . . ?
C38 C37 C42 119.3(4) . . ?
C38 C37 P3 117.7(4) . . ?
C42 C37 P3 123.0(3) . . ?
C37 C38 C39 120.5(6) . . ?
C38 C39 C40 119.8(6) . . ?
C41 C40 C39 119.5(5) . . ?
C40 C41 C42 120.9(7) . . ?
C41 C42 C37 119.9(6) . . ?
C44 C43 C48 119.2(5) . . ?
C44 C43 P3 124.0(4) . . ?
C48 C43 P3 116.6(4) . . ?
C43 C44 C45 120.5(5) . . ?
C44 C45 C46 119.9(6) . . ?
C47 C46 C45 119.2(6) . . ?
C46 C47 C48 120.6(6) . . ?
C43 C48 C47 120.5(6) . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 P3 121.9(4) . . ?
C54 C49 P3 119.1(4) . . ?
C49 C50 C53 119.9(6) . . ?
C53 C52 C53 119.8(6) . . ?
C52 C53 C50 121.3(6) . . ?
C52 C53 C54 120.0(6) . . ?
C49 C54 C53 120.3(6) . . ?
C60 C55 C56 117.5(5) . . ?
C60 C55 P4 123.9(4) . . ?
C56 C55 P4 118.2(4) . . ?
C57 C56 C55 120.8(5) . . ?
C56 C57 C58 120.9(5) . . ?
C59 C58 C57 118.8(5) . . ?
C58 C59 C60 121.2(5) . . ?
C55 C60 C59 120.7(5) . . ?
C66 C61 C62 118.6(5) . . ?
C66 C61 P4 116.4(4) . . ?
C62 C61 P4 125.0(4) . . ?
C61 C62 C63 120.3(5) . . ?
C64 C63 C62 121.2(5) . . ?
C65 C64 C63 118.1(5) . . ?
C64 C65 C66 121.5(6) . . ?
C61 C66 C65 120.2(6) . . ?
C72 C67 C68 119.4(4) . . ?
C72 C67 P4 117.6(4) . . ?
C68 C67 P4 123.0(4) . . ?
C69 C68 C67 120.0(5) . . ?
C68 C69 C70 120.2(6) . . ?
C71 C70 C69 119.9(5) . . ?
C70 C71 C72 120.5(6) . . ?
C67 C72 C71 120.1(5) . . ?
O5 C6L O6 128.4(4) . . ?
O5 C6L C7L 115.5(4) . . ?
O6 C6L C7L 116.0(4) . . ?
C8L C7L N3 109.3(3) . . ?
C8L C7L C6L 109.7(4) . . ?
N3 C7L C6L 114.0(4) . . ?
C9L C8L C7L 121.1(4) . . ?
O8 C9L C8L 122.8(4) . . ?
O8 C9L N4 120.1(3) . . ?
C8L C9L N4 117.1(4) . . ?
O7 C10L N4 122.0(4) . . ?
O7 C10L N3 122.1(4) . . ?
N4 C10L N3 115.9(3) . . ?
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 O1 2.043(4) 2_343 ?
Cu1 O4 2.200(3) . ?
Cu1 P1 2.2643(14) . ?
Cu1 P2 2.2658(12) . ?
P1 C7 1.817(5) . ?
P1 C1 1.829(5) . ?
P1 C13 1.837(5) . ?
P2 C19 1.823(5) . ?
P2 C31 1.828(4) . ?
P2 C25 1.837(5) . ?
O1 C1L 1.242(5) . ?
O1 Cu1 2.043(4) 2_353 ?
O2 C1L 1.255(5) . ?
O3 C4L 1.228(5) . ?
O4 C3L 1.232(4) . ?
N1 C3L 1.331(5) . ?
N1 C2L 1.465(4) . ?
N2 C4L 1.363(5) . ?
N2 C3L 1.393(5) . ?
C1 C2 1.389(7) . ?
C1 C6 1.402(8) . ?
C2 C3 1.391(8) . ?
C3 C4 1.393(11) . ?
C4 C5 1.385(10) . ?
C5 C6 1.407(9) . ?
C7 C12 1.387(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.409(9) . ?
C9 C10 1.389(12) . ?
C10 C11 1.342(11) . ?
C11 C12 1.413(8) . ?
C13 C14 1.395(8) . ?
C13 C18 1.409(9) . ?
C14 C15 1.410(10) . ?
C15 C16 1.416(12) . ?
C16 C17 1.368(11) . ?
C17 C18 1.403(8) . ?
C19 C24 1.388(7) . ?
C19 C20 1.390(7) . ?
C20 C21 1.389(8) . ?
C21 C22 1.365(9) . ?
C22 C23 1.368(9) . ?
C23 C24 1.399(8) . ?
C25 C30 1.384(7) . ?
C25 C26 1.405(7) . ?
C26 C27 1.400(7) . ?
C27 C28 1.381(8) . ?
C28 C29 1.383(9) . ?
C29 C30 1.402(8) . ?
C31 C36 1.393(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.386(7) . ?
C33 C34 1.392(7) . ?
C34 C35 1.374(8) . ?
C35 C36 1.395(7) . ?
C1L C2L 1.551(6) . ?
C2L C5L 1.531(7) . ?
C4L C5L 1.508(7) . ?
Cu2 O5 2.044(4) 2_442 ?
Cu2 O8 2.245(4) . ?
Cu2 P3 2.2548(14) . ?
Cu2 P4 2.2568(13) . ?
P3 C43 1.822(5) . ?
P3 C37 1.829(5) . ?
P3 C49 1.848(5) . ?
P4 C55 1.821(5) . ?
P4 C61 1.835(5) . ?
P4 C67 1.840(4) . ?
O5 C6L 1.251(5) . ?
O5 Cu2 2.044(4) 2_452 ?
O6 C6L 1.256(5) . ?
O7 C10L 1.235(5) . ?
O8 C9L 1.236(5) . ?
N3 C10L 1.515(5) . ?
N3 C7L 1.525(5) . ?
N4 C10L 1.358(5) . ?
N4 C9L 1.385(5) . ?
C37 C38 1.394(7) . ?
C37 C42 1.397(6) . ?
C38 C39 1.396(8) . ?
C39 C40 1.396(10) . ?
C40 C41 1.384(10) . ?
C41 C42 1.388(8) . ?
C43 C44 1.380(7) . ?
C43 C48 1.381(8) . ?
C44 C45 1.402(8) . ?
C45 C46 1.397(10) . ?
C46 C47 1.373(10) . ?
C47 C48 1.398(8) . ?
C49 C50 1.393(7) . ?
C49 C54 1.404(8) . ?
C50 C53 1.394(8) . ?
C52 C53 1.371(10) . ?
C52 C53 1.385(10) . ?
C53 C54 1.400(8) . ?
C55 C60 1.388(7) . ?
C55 C56 1.421(7) . ?
C56 C57 1.372(7) . ?
C57 C58 1.388(8) . ?
C58 C59 1.374(8) . ?
C59 C60 1.393(7) . ?
C61 C66 1.386(8) . ?
C61 C62 1.389(7) . ?
C62 C63 1.391(8) . ?
C63 C64 1.381(8) . ?
C64 C65 1.374(10) . ?
C65 C66 1.392(8) . ?
C67 C72 1.387(7) . ?
C67 C68 1.394(7) . ?
C68 C69 1.378(7) . ?
C69 C70 1.396(9) . ?
C70 C71 1.363(10) . ?
C71 C72 1.388(7) . ?
C6L C7L 1.558(6) . ?
C7L C8L 1.454(6) . ?
C8L C9L 1.346(6) . ?
O200 C200 1.383(9) . ?
O201 C201 1.385(8) . ?
