#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:15:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179404 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/01/4330161.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_4330161
loop_
_publ_author_name
'Sodio C. N. Hsu'
'Yu-Lun Chang'
'Wan-Jung Chuang'
'Hsing-Yin Chen'
'I-Jung Lin'
'Michael Y. Chiang'
'Chai-Lin Kao'
'Hsuan-Ying Chen'
_publ_section_title
;
 Copper(I) Nitro Complex with an Anionic [HB(3,5-Me2Pz)3]-Ligand: A
 Synthetic Model for the Copper Nitrite Reductase Active Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9297
_journal_page_last               9308
_journal_paper_doi               10.1021/ic300932a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C51 H52 B Cu N8 O2 P2'
_chemical_formula_sum            'C51 H52 B Cu N8 O2 P2'
_chemical_formula_weight         945.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.113(13)
_cell_angle_beta                 105.038(12)
_cell_angle_gamma                115.331(11)
_cell_formula_units_Z            2
_cell_length_a                   13.586(3)
_cell_length_b                   14.662(3)
_cell_length_c                   17.811(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3052.2(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1729
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20169
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8697
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0749P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                4282
_reflns_number_total             10387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300932a_si_002_1.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        3052.2(10)
_cod_database_code               4330161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4994(5) 0.0356(4) 0.3346(4) 0.093(2) Uani 1 1 d . . .
H1A H 0.5009 0.0853 0.2990 0.140 Uiso 1 1 calc R . .
H1B H 0.4886 -0.0275 0.3052 0.140 Uiso 1 1 calc R . .
H1C H 0.5718 0.0643 0.3775 0.140 Uiso 1 1 calc R . .
C2 C 0.4031(5) 0.0123(4) 0.3683(4) 0.0647(16) Uani 1 1 d . . .
C3 C 0.3670(6) -0.0537(4) 0.4208(4) 0.0788(19) Uani 1 1 d . . .
H3 H 0.4002 -0.0953 0.4439 0.095 Uiso 1 1 calc R . .
C4 C 0.2747(6) -0.0469(4) 0.4328(3) 0.0715(17) Uani 1 1 d . . .
C5 C 0.2000(6) -0.1025(4) 0.4803(4) 0.097(2) Uani 1 1 d . . .
H5A H 0.1425 -0.0780 0.4773 0.146 Uiso 1 1 calc R . .
H5B H 0.2464 -0.0900 0.5354 0.146 Uiso 1 1 calc R . .
H5C H 0.1617 -0.1760 0.4596 0.146 Uiso 1 1 calc R . .
C6 C 0.1048(5) 0.1077(5) 0.0991(3) 0.092(2) Uani 1 1 d . . .
H6A H 0.1881 0.1467 0.1127 0.138 Uiso 1 1 calc R . .
H6B H 0.0696 0.1522 0.0814 0.138 Uiso 1 1 calc R . .
H6C H 0.0773 0.0500 0.0567 0.138 Uiso 1 1 calc R . .
C7 C 0.0733(6) 0.0679(4) 0.1704(4) 0.0608(15) Uani 1 1 d . . .
C8 C -0.0335(5) 0.0076(4) 0.1791(4) 0.0684(16) Uani 1 1 d . . .
H8 H -0.1055 -0.0191 0.1394 0.082 Uiso 1 1 calc R . .
C9 C -0.0141(5) -0.0056(4) 0.2568(4) 0.0607(16) Uani 1 1 d . . .
C10 C -0.0988(5) -0.0639(4) 0.2967(4) 0.0815(19) Uani 1 1 d . . .
H10A H -0.0595 -0.0576 0.3526 0.122 Uiso 1 1 calc R . .
H10B H -0.1388 -0.1363 0.2721 0.122 Uiso 1 1 calc R . .
H10C H -0.1542 -0.0367 0.2918 0.122 Uiso 1 1 calc R . .
C11 C 0.4386(4) 0.4252(3) 0.3990(3) 0.0563(14) Uani 1 1 d . . .
H11A H 0.4562 0.4008 0.3546 0.084 Uiso 1 1 calc R . .
H11B H 0.5078 0.4570 0.4445 0.084 Uiso 1 1 calc R . .
H11C H 0.4110 0.4758 0.3840 0.084 Uiso 1 1 calc R . .
C12 C 0.3490(4) 0.3377(4) 0.4198(3) 0.0495(13) Uani 1 1 d . . .
C13 C 0.2979(5) 0.3334(4) 0.4801(3) 0.0626(15) Uani 1 1 d . . .
H13 H 0.3114 0.3892 0.5170 0.075 Uiso 1 1 calc R . .
C14 C 0.2253(5) 0.2329(4) 0.4746(3) 0.0540(14) Uani 1 1 d . . .
C15 C 0.1496(5) 0.1831(4) 0.5242(3) 0.0800(18) Uani 1 1 d . . .
H15A H 0.1077 0.1091 0.5051 0.120 Uiso 1 1 calc R . .
H15B H 0.0952 0.2113 0.5206 0.120 Uiso 1 1 calc R . .
H15C H 0.1964 0.1963 0.5792 0.120 Uiso 1 1 calc R . .
C16 C 0.9536(5) 0.3742(4) 0.8633(3) 0.0530(14) Uani 1 1 d . . .
C17 C 0.9910(6) 0.3098(4) 0.9010(4) 0.100(2) Uani 1 1 d . . .
H17 H 1.0443 0.3328 0.9524 0.120 Uiso 1 1 calc R . .
C18 C 0.9483(7) 0.2066(5) 0.8613(4) 0.1052(18) Uani 1 1 d . . .
H18 H 0.9726 0.1599 0.8851 0.126 Uiso 1 1 calc R . .
C19 C 0.8747(6) 0.1806(5) 0.7911(5) 0.0931(16) Uani 1 1 d . . .
H19 H 0.8452 0.1119 0.7662 0.112 Uiso 1 1 calc R . .
C20 C 0.8359(5) 0.2387(5) 0.7502(4) 0.0964(15) Uani 1 1 d . . .
H20 H 0.7832 0.2139 0.6985 0.116 Uiso 1 1 calc R . .
C21 C 0.8788(5) 0.3410(4) 0.7894(4) 0.089(2) Uani 1 1 d . . .
H21 H 0.8546 0.3865 0.7632 0.106 Uiso 1 1 calc R . .
C22 C 0.9220(4) 0.5577(3) 0.8611(3) 0.0464(13) Uani 1 1 d . . .
C23 C 0.9532(5) 0.6186(4) 0.8058(3) 0.0801(19) Uani 1 1 d . . .
H23 H 1.0213 0.6312 0.7932 0.096 Uiso 1 1 calc R . .
C24 C 0.8822(7) 0.6619(5) 0.7681(4) 0.1052(18) Uani 1 1 d . . .
H24 H 0.9028 0.7029 0.7295 0.126 Uiso 1 1 calc R . .
C25 C 0.7883(6) 0.6468(4) 0.7852(4) 0.0931(16) Uani 1 1 d . . .
H25 H 0.7453 0.6808 0.7616 0.112 Uiso 1 1 calc R . .
C26 C 0.7526(6) 0.5836(5) 0.8360(4) 0.0964(15) Uani 1 1 d . . .
H26 H 0.6820 0.5690 0.8453 0.116 Uiso 1 1 calc R . .
C27 C 0.8205(5) 0.5394(4) 0.8751(3) 0.0701(17) Uani 1 1 d . . .
H27 H 0.7962 0.4962 0.9118 0.084 Uiso 1 1 calc R . .
C28 C 1.1514(4) 0.5756(3) 0.9136(3) 0.0457(13) Uani 1 1 d . . .
C29 C 1.2203(5) 0.6672(4) 0.9669(3) 0.0780(19) Uani 1 1 d . . .
H29 H 1.1906 0.6892 1.0027 0.094 Uiso 1 1 calc R . .
C30 C 1.3311(5) 0.7256(5) 0.9674(4) 0.091(2) Uani 1 1 d . . .
H30 H 1.3768 0.7883 1.0033 0.109 Uiso 1 1 calc R . .
C31 C 1.3769(5) 0.6962(5) 0.9182(4) 0.0788(18) Uani 1 1 d . . .
H31 H 1.4538 0.7372 0.9196 0.095 Uiso 1 1 calc R . .
C32 C 1.3093(5) 0.6051(5) 0.8659(3) 0.0689(17) Uani 1 1 d . . .
H32 H 1.3402 0.5836 0.8307 0.083 Uiso 1 1 calc R . .
C33 C 1.1976(5) 0.5449(4) 0.8640(3) 0.0544(14) Uani 1 1 d . . .
H33 H 1.1526 0.4820 0.8282 0.065 Uiso 1 1 calc R . .
C34 C 0.1335(5) 0.6642(3) 0.6229(3) 0.0458(13) Uani 1 1 d . . .
C35 C 0.0560(5) 0.7046(4) 0.5975(3) 0.0593(15) Uani 1 1 d . . .
H35 H -0.0018 0.6771 0.5479 0.071 Uiso 1 1 calc R . .
C36 C 0.0664(6) 0.7869(4) 0.6474(4) 0.0743(18) Uani 1 1 d . . .
H36 H 0.0130 0.8137 0.6322 0.089 Uiso 1 1 calc R . .
C37 C 0.1532(6) 0.8295(4) 0.7184(4) 0.0719(18) Uani 1 1 d . . .
H37 H 0.1612 0.8871 0.7503 0.086 Uiso 1 1 calc R . .
C38 C 0.2287(5) 0.7881(4) 0.7431(3) 0.0689(16) Uani 1 1 d . . .
H38 H 0.2871 0.8160 0.7924 0.083 Uiso 1 1 calc R . .
C39 C 0.2176(5) 0.7056(4) 0.6948(3) 0.0554(14) Uani 1 1 d . . .
H39 H 0.2689 0.6770 0.7117 0.066 Uiso 1 1 calc R . .
C40 C 0.1588(5) 0.4774(3) 0.6219(3) 0.0437(12) Uani 1 1 d . . .
C41 C 0.0716(5) 0.3958(4) 0.6398(3) 0.0580(15) Uani 1 1 d . . .
H41 H -0.0059 0.3825 0.6185 0.070 Uiso 1 1 calc R . .
C42 C 0.1010(6) 0.3341(4) 0.6897(3) 0.0725(19) Uani 1 1 d . . .
H42 H 0.0427 0.2781 0.7023 0.087 Uiso 1 1 calc R . .
C43 C 0.2143(7) 0.3534(4) 0.7212(3) 0.0769(19) Uani 1 1 d . . .
H43 H 0.2328 0.3107 0.7550 0.092 Uiso 1 1 calc R . .
C44 C 0.2989(5) 0.4337(4) 0.7036(3) 0.0700(17) Uani 1 1 d . . .
H44 H 0.3764 0.4473 0.7256 0.084 Uiso 1 1 calc R . .
C45 C 0.2717(5) 0.4958(4) 0.6533(3) 0.0556(14) Uani 1 1 d . . .
H45 H 0.3307 0.5510 0.6405 0.067 Uiso 1 1 calc R . .
C46 C 0.2291(4) 0.6106(3) 0.5095(3) 0.0425(12) Uani 1 1 d . . .
C47 C 0.3360(4) 0.6939(4) 0.5471(3) 0.0491(13) Uani 1 1 d . . .
H47 H 0.3514 0.7276 0.5984 0.059 Uiso 1 1 calc R . .
C48 C 0.4193(5) 0.7269(4) 0.5091(3) 0.0591(15) Uani 1 1 d . . .
H48 H 0.4914 0.7839 0.5341 0.071 Uiso 1 1 calc R . .
C49 C 0.3974(5) 0.6775(5) 0.4355(4) 0.0644(16) Uani 1 1 d . . .
H49 H 0.4551 0.7001 0.4100 0.077 Uiso 1 1 calc R . .
C50 C 0.2940(5) 0.5965(4) 0.3983(3) 0.0604(15) Uani 1 1 d . . .
H50 H 0.2801 0.5637 0.3470 0.072 Uiso 1 1 calc R . .
C51 C 0.2081(4) 0.5613(4) 0.4349(3) 0.0514(13) Uani 1 1 d . . .
H51 H 0.1363 0.5043 0.4090 0.062 Uiso 1 1 calc R . .
N1 N 0.3374(4) 0.0590(3) 0.3483(2) 0.0544(11) Uani 1 1 d . . .
N2 N 0.2574(4) 0.0226(3) 0.3878(2) 0.0584(12) Uani 1 1 d . . .
N3 N 0.1545(4) 0.0929(3) 0.2392(3) 0.0529(11) Uani 1 1 d . . .
N4 N 0.1002(4) 0.0473(3) 0.2930(3) 0.0475(11) Uani 1 1 d . . .
N5 N 0.3091(3) 0.2443(3) 0.3798(2) 0.0447(10) Uani 1 1 d . . .
N6 N 0.2319(3) 0.1795(3) 0.4140(2) 0.0485(11) Uani 1 1 d . . .
N7 N 0.4389(4) 0.2561(4) 0.2332(3) 0.0753(15) Uani 1 1 d . . .
N8 N 1.0000 0.5000 1.0000 0.0585(17) Uani 1 2 d S . .
N9 N 0.0000 0.5000 0.5000 0.0621(17) Uani 1 2 d S . .
O1 O 0.4478(8) 0.3339(9) 0.2078(6) 0.087(4) Uiso 0.515(15) 1 d P A 1
O2 O 0.5170(10) 0.2286(10) 0.2324(6) 0.110(4) Uiso 0.515(15) 1 d P A 1
O1' O 0.3979(10) 0.2693(10) 0.1602(8) 0.112(5) Uiso 0.485(15) 1 d P A 2
O2' O 0.5371(10) 0.2849(9) 0.2572(6) 0.080(4) Uiso 0.485(15) 1 d P A 2
Cu1 Cu 0.33106(5) 0.17624(4) 0.28569(4) 0.0536(2) Uani 1 1 d . A .
B1 B 0.1684(5) 0.0643(4) 0.3797(4) 0.0547(17) Uani 1 1 d . . .
H1 H 0.1149 0.0276 0.4101 0.066 Uiso 1 1 calc R . .
P1 P 1.00702(12) 0.50193(9) 0.91488(7) 0.0421(4) Uani 1 1 d . . .
P2 P 0.12195(12) 0.55929(10) 0.55905(8) 0.0454(4) 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'
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'
B B 0.0013 0.0007 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 110.4(5) . .
N1 C2 C1 119.3(6) . .
C3 C2 C1 130.3(6) . .
C4 C3 C2 106.9(5) . .
C4 C3 H3 126.5 . .
C2 C3 H3 126.5 . .
C3 C4 N2 106.2(5) . .
C3 C4 C5 130.4(5) . .
N2 C4 C5 123.3(6) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 110.0(5) . .
N3 C7 C6 119.8(5) . .
C8 C7 C6 130.1(6) . .
C9 C8 C7 106.3(6) . .
C9 C8 H8 126.9 . .
C7 C8 H8 126.9 . .
N4 C9 C8 107.4(5) . .
N4 C9 C10 124.4(6) . .
C8 C9 C10 128.2(6) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N5 C12 C13 110.2(4) . .
N5 C12 C11 119.0(4) . .
C13 C12 C11 130.8(5) . .
C14 C13 C12 105.8(4) . .
C14 C13 H13 127.1 . .
C12 C13 H13 127.1 . .
N6 C14 C13 107.8(4) . .
N6 C14 C15 122.9(5) . .
C13 C14 C15 129.3(5) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 119.9(5) . .
C21 C16 P1 122.1(4) . .
C17 C16 P1 118.0(5) . .
C16 C17 C18 119.1(6) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C19 C18 C17 116.8(6) . .
C19 C18 H18 121.6 . .
C17 C18 H18 121.6 . .
C18 C19 C20 127.8(7) . .
C18 C19 H19 116.1 . .
C20 C19 H19 116.1 . .
C19 C20 C21 115.3(7) . .
C19 C20 H20 122.3 . .
C21 C20 H20 122.3 . .
C16 C21 C20 121.1(6) . .
C16 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C27 C22 C23 117.9(5) . .
C27 C22 P1 119.0(4) . .
C23 C22 P1 123.0(4) . .
C22 C23 C24 118.9(5) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 121.9(6) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C24 C25 C26 120.5(7) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C27 119.5(6) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C22 C27 C26 121.1(5) . .
C22 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C33 C28 C29 118.6(5) . .
C33 C28 P1 123.0(4) . .
C29 C28 P1 118.4(3) . .
C30 C29 C28 119.8(5) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C31 C30 C29 121.8(6) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C30 C31 C32 118.5(6) . .
C30 C31 H31 120.7 . .
C32 C31 H31 120.7 . .
C31 C32 C33 121.0(5) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C28 C33 C32 120.1(5) . .
C28 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C39 C34 C35 120.2(4) . .
C39 C34 P2 121.2(4) . .
C35 C34 P2 118.6(4) . .
C36 C35 C34 118.1(5) . .
C36 C35 H35 120.9 . .
C34 C35 H35 120.9 . .
C37 C36 C35 121.0(5) . .
C37 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C36 C37 C38 120.2(5) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 119.2(6) . .
C39 C38 H38 120.4 . .
C37 C38 H38 120.4 . .
C34 C39 C38 121.3(5) . .
C34 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C45 C40 C41 120.2(5) . .
C45 C40 P2 121.1(4) . .
C41 C40 P2 118.7(4) . .
C40 C41 C42 118.4(6) . .
C40 C41 H41 120.8 . .
C42 C41 H41 120.8 . .
C43 C42 C41 121.1(6) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C44 C43 C42 120.0(5) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.1(6) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C40 C45 C44 120.3(5) . .
C40 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C51 C46 C47 119.6(4) . .
C51 C46 P2 118.9(4) . .
C47 C46 P2 121.4(4) . .
C48 C47 C46 119.8(5) . .
C48 C47 H47 120.1 . .
C46 C47 H47 120.1 . .
C49 C48 C47 120.0(5) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C50 C49 C48 120.8(5) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C49 C50 C51 120.6(5) . .
C49 C50 H50 119.7 . .
C51 C50 H50 119.7 . .
C46 C51 C50 119.1(5) . .
C46 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C2 N1 N2 106.1(4) . .
C2 N1 Cu1 139.2(4) . .
N2 N1 Cu1 114.4(3) . .
N1 N2 C4 110.3(4) . .
N1 N2 B1 119.8(4) . .
C4 N2 B1 129.9(5) . .
C7 N3 N4 106.6(4) . .
C7 N3 Cu1 139.1(4) . .
N4 N3 Cu1 114.3(3) . .
C9 N4 N3 109.6(4) . .
C9 N4 B1 129.8(5) . .
N3 N4 B1 120.5(4) . .
C12 N5 N6 105.8(4) . .
C12 N5 Cu1 138.1(3) . .
N6 N5 Cu1 116.0(3) . .
C14 N6 N5 110.4(4) . .
C14 N6 B1 130.9(4) . .
N5 N6 B1 118.6(4) . .
O2' N7 O1 93.7(8) . .
O2' N7 O2 38.5(5) . .
O1 N7 O2 116.7(7) . .
O2' N7 O1' 116.8(8) . .
O1 N7 O1' 50.0(5) . .
O2 N7 O1' 106.8(6) . .
O2' N7 Cu1 124.7(5) . .
O1 N7 Cu1 127.5(5) . .
O2 N7 Cu1 115.5(6) . .
O1' N7 Cu1 118.0(6) . .
P1 N8 P1 180.000(1) 2_767 .
P2 N9 P2 180.00(9) . 2_566
N7 Cu1 N5 121.07(19) . .
N7 Cu1 N3 128.2(2) . .
N5 Cu1 N3 89.17(16) . .
N7 Cu1 N1 126.38(19) . .
N5 Cu1 N1 90.19(14) . .
N3 Cu1 N1 90.51(17) . .
N4 B1 N6 110.1(4) . .
N4 B1 N2 110.1(4) . .
N6 B1 N2 108.7(4) . .
N4 B1 H1 109.3 . .
N6 B1 H1 109.3 . .
N2 B1 H1 109.3 . .
N8 P1 C22 110.36(15) . .
N8 P1 C28 111.49(17) . .
C22 P1 C28 108.0(2) . .
N8 P1 C16 110.84(17) . .
C22 P1 C16 107.6(3) . .
C28 P1 C16 108.4(2) . .
N9 P2 C46 111.96(18) . .
N9 P2 C34 111.32(19) . .
C46 P2 C34 108.0(2) . .
N9 P2 C40 111.37(19) . .
C46 P2 C40 107.0(2) . .
C34 P2 C40 106.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.493(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N1 1.330(6) .
C2 C3 1.397(7) .
C3 C4 1.368(7) .
C3 H3 0.9500 .
C4 N2 1.381(6) .
C4 C5 1.483(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.503(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 N3 1.331(6) .
C7 C8 1.394(7) .
C8 C9 1.376(7) .
C8 H8 0.9500 .
C9 N4 1.357(6) .
C9 C10 1.480(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.483(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N5 1.330(5) .
C12 C13 1.413(6) .
C13 C14 1.360(6) .
C13 H13 0.9500 .
C14 N6 1.355(5) .
C14 C15 1.499(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.356(7) .
C16 C17 1.371(7) .
C16 P1 1.801(5) .
C17 C18 1.443(8) .
C17 H17 0.9500 .
C18 C19 1.303(8) .
C18 H18 0.9500 .
C19 C20 1.328(8) .
C19 H19 0.9500 .
C20 C21 1.428(7) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C27 1.380(6) .
C22 C23 1.379(6) .
C22 P1 1.792(5) .
C23 C24 1.415(8) .
C23 H23 0.9500 .
C24 C25 1.317(8) .
C24 H24 0.9500 .
C25 C26 1.349(8) .
C25 H25 0.9500 .
C26 C27 1.401(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.371(5) .
C28 C29 1.397(7) .
C28 P1 1.796(5) .
C29 C30 1.375(7) .
C29 H29 0.9500 .
C30 C31 1.349(7) .
C30 H30 0.9500 .
C31 C32 1.382(7) .
C31 H31 0.9500 .
C32 C33 1.382(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.380(6) .
C34 C35 1.404(6) .
C34 P2 1.805(4) .
C35 C36 1.405(6) .
C35 H35 0.9500 .
C36 C37 1.385(7) .
C36 H36 0.9500 .
C37 C38 1.389(7) .
C37 H37 0.9500 .
C38 C39 1.388(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.388(6) .
C40 C41 1.396(6) .
C40 P2 1.807(5) .
C41 C42 1.398(6) .
C41 H41 0.9500 .
C42 C43 1.390(8) .
C42 H42 0.9500 .
C43 C44 1.365(7) .
C43 H43 0.9500 .
C44 C45 1.395(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.388(6) .
C46 C47 1.403(6) .
C46 P2 1.801(4) .
C47 C48 1.387(6) .
C47 H47 0.9500 .
C48 C49 1.369(7) .
C48 H48 0.9500 .
C49 C50 1.362(7) .
C49 H49 0.9500 .
C50 C51 1.399(6) .
C50 H50 0.9500 .
C51 H51 0.9500 .
N1 N2 1.374(5) .
N1 Cu1 2.103(4) .
N2 B1 1.551(6) .
N3 N4 1.380(5) .
N3 Cu1 2.078(5) .
N4 B1 1.528(7) .
N5 N6 1.377(4) .
N5 Cu1 2.070(3) .
N6 B1 1.541(6) .
N7 O2' 1.161(10) .
N7 O1 1.212(9) .
N7 O2 1.290(12) .
N7 O1' 1.332(13) .
N7 Cu1 1.927(5) .
N8 P1 1.5441(12) 2_767
N8 P1 1.5441(12) .
N9 P2 1.5501(15) .
N9 P2 1.5501(15) 2_566
B1 H1 1.0000 .
