#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:26:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178950 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117953.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_4117953
loop_
_publ_author_name
'Radu Custelcean'
'Peter V. Bonnesen'
'Nathan C. Duncan'
'Xiaohua Zhang'
'Lori A. Watson'
'Gary Van Berkel'
'Whitney B. Parson'
'Benjamin P. Hay'
_publ_contact_author_email       custelceanr@ornl.gov
_publ_contact_author_name        'Radu Custelcean'
_publ_contact_author_phone       865-574-5018
_publ_section_title
;
 Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly
 and Selective Guest Exchange in Aqueous Solutions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8525
_journal_page_last               8534
_journal_paper_doi               10.1021/ja300677w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C138 H120 N39 Ni4 O38 P'
_chemical_formula_weight         3198.54
_chemical_name_common            1b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   27.5237(12)
_cell_length_b                   27.5237(12)
_cell_length_c                   19.5581(18)
_cell_measurement_temperature    173(2)
_cell_volume                     12831.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27182
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.8893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             4956
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1131
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.3016
_reflns_number_gt                5842
_reflns_number_total             7466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300677w_si_002_3.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4117953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Ni1 Ni 0.38951(5) 0.24454(6) 0.14280(9) 0.0971(5) Uani 1 1 d .
Ni2 Ni 0.6667 0.3333 -0.34135(11) 0.1043(8) Uani 1 3 d S
P1 P 0.6667 0.3333 0.0266(2) 0.0745(10) Uani 1 3 d S
O1 O 0.7240(2) 0.3466(2) 0.0007(4) 0.0847(17) Uani 1 1 d .
O2 O 0.6667 0.3333 0.1026(5) 0.088(3) Uani 1 3 d S
O3 O 0.5400(5) 0.1423(4) 0.1898(6) 0.142(4) Uani 1 1 d .
O4 O 0.4756(4) 0.2758(4) -0.1394(5) 0.114(2) Uani 1 1 d .
N1 N 0.3242(3) 0.2159(4) 0.0710(6) 0.111(3) Uani 1 1 d D
N2 N 0.4078(4) 0.1941(4) 0.0825(5) 0.094(3) Uani 1 1 d .
N3 N 0.5562(4) 0.1863(4) 0.0908(6) 0.105(3) Uani 1 1 d .
H3 H 0.5781 0.2168 0.0673 0.126 Uiso 1 1 calc R
N4 N 0.6128(5) 0.2345(5) 0.1823(6) 0.123(4) Uani 1 1 d .
H4 H 0.6280 0.2637 0.1549 0.147 Uiso 1 1 calc R
N5 N 0.7373(4) 0.1910(3) 0.2131(4) 0.082(2) Uani 1 1 d .
N8 N 0.4360(4) 0.3171(4) 0.0845(5) 0.091(2) Uani 1 1 d .
N9 N 0.5472(3) 0.3356(4) -0.0722(5) 0.099(3) Uani 1 1 d .
H9 H 0.5783 0.3423 -0.0514 0.118 Uiso 1 1 calc R
N10 N 0.5377(4) 0.2515(5) -0.0998(5) 0.103(3) Uani 1 1 d .
H10 H 0.5654 0.2592 -0.0712 0.124 Uiso 1 1 calc R
N11 N 0.6168(4) 0.2607(4) -0.2868(5) 0.094(3) Uani 1 1 d .
C1 C 0.2865(4) 0.2313(5) 0.0648(9) 0.144(6) Uani 1 1 d D
H1 H 0.2856 0.2559 0.0981 0.173 Uiso 1 1 calc R
C2 C 0.2474(5) 0.2131(6) 0.0112(8) 0.129(5) Uani 1 1 d D
H2 H 0.2202 0.2247 0.0088 0.155 Uiso 1 1 calc R
C3 C 0.2490(6) 0.1799(7) -0.0355(11) 0.213(13) Uani 1 1 d D
H3A H 0.2226 0.1669 -0.0720 0.255 Uiso 1 1 calc R
C4 C 0.2904(6) 0.1629(7) -0.0320(9) 0.155(7) Uani 1 1 d D
H4A H 0.2926 0.1392 -0.0658 0.186 Uiso 1 1 calc R
C5 C 0.3257(4) 0.1817(4) 0.0208(7) 0.111(4) Uani 1 1 d D
C6 C 0.3723(4) 0.1667(5) 0.0302(8) 0.106(4) Uani 1 1 d .
C7 C 0.3765(5) 0.1301(5) -0.0115(8) 0.119(4) Uani 1 1 d .
H7 H 0.3507 0.1121 -0.0478 0.142 Uiso 1 1 calc R
C8 C 0.4181(5) 0.1202(6) 0.0004(9) 0.121(4) Uani 1 1 d .
H8 H 0.4207 0.0927 -0.0263 0.145 Uiso 1 1 calc R
C9 C 0.4583(5) 0.1490(5) 0.0510(8) 0.109(4) Uani 1 1 d .
C10 C 0.4494(4) 0.1819(4) 0.0925(7) 0.091(3) Uani 1 1 d .
H10A H 0.4732 0.1976 0.1311 0.110 Uiso 1 1 calc R
C11 C 0.5063(6) 0.1377(6) 0.0570(9) 0.124(4) Uani 1 1 d .
H11A H 0.5170 0.1315 0.0109 0.149 Uiso 1 1 calc R
H11B H 0.4943 0.1032 0.0843 0.149 Uiso 1 1 calc R
C12 C 0.5669(4) 0.1826(4) 0.1576(6) 0.082(3) Uani 1 1 d .
C13 C 0.6335(6) 0.2398(6) 0.2463(6) 0.106(3) Uani 1 1 d .
H13A H 0.6029 0.2125 0.2760 0.128 Uiso 1 1 calc R
H13B H 0.6440 0.2778 0.2631 0.128 Uiso 1 1 calc R
C14 C 0.6965(5) 0.2027(4) 0.2069(6) 0.086(3) Uani 1 1 d .
H14 H 0.6744 0.1905 0.1666 0.104 Uiso 1 1 calc R
C15 C 0.6837(5) 0.2317(4) 0.2557(6) 0.086(3) Uani 1 1 d .
C16 C 0.7177(6) 0.2492(5) 0.3118(7) 0.107(3) Uani 1 1 d .
H16 H 0.7120 0.2697 0.3469 0.129 Uiso 1 1 calc R
C17 C 0.7619(7) 0.2365(7) 0.3176(8) 0.131(5) Uani 1 1 d .
H17 H 0.7854 0.2474 0.3568 0.157 Uiso 1 1 calc R
C18 C 0.7695(5) 0.2075(4) 0.2638(7) 0.099(3) Uani 1 1 d .
N6 N 0.8188(5) 0.1654(4) 0.2136(7) 0.126(4) Uani 1 1 d D
C19 C 0.8596(6) 0.1539(6) 0.2069(8) 0.136(5) Uani 1 1 d D
H19 H 0.8608 0.1339 0.1680 0.163 Uiso 1 1 calc R
C20 C 0.9010(8) 0.1713(9) 0.2572(12) 0.202(10) Uani 1 1 d D
H20 H 0.9307 0.1635 0.2523 0.242 Uiso 1 1 calc R
C21 C 0.8988(10) 0.1981(11) 0.3106(12) 0.242(17) Uani 1 1 d D
H21 H 0.9279 0.2105 0.3436 0.291 Uiso 1 1 calc R
C22 C 0.8538(7) 0.2096(7) 0.3214(9) 0.156(6) Uani 1 1 d D
H22 H 0.8506 0.2270 0.3618 0.187 Uiso 1 1 calc R
C23 C 0.8161(6) 0.1935(6) 0.2687(7) 0.123(5) Uani 1 1 d D
N7 N 0.3690(4) 0.3003(5) 0.1891(6) 0.114(3) Uani 1 1 d D
C24 C 0.3342(5) 0.2872(6) 0.2418(7) 0.135(5) Uani 1 1 d D
H24 H 0.3175 0.2505 0.2607 0.162 Uiso 1 1 calc R
C25 C 0.3221(8) 0.3255(9) 0.2692(10) 0.200(11) Uani 1 1 d D
H25 H 0.2969 0.3152 0.3067 0.240 Uiso 1 1 calc R
C26 C 0.3452(10) 0.3766(9) 0.2438(12) 0.212(12) Uani 1 1 d D
H26 H 0.3356 0.4024 0.2630 0.254 Uiso 1 1 calc R
C27 C 0.3844(8) 0.3946(7) 0.1880(8) 0.160(7) Uani 1 1 d D
H27 H 0.4028 0.4318 0.1708 0.192 Uiso 1 1 calc R
C28 C 0.3930(5) 0.3524(5) 0.1612(7) 0.115(4) Uani 1 1 d D
C29 C 0.4301(5) 0.3611(5) 0.1047(7) 0.095(3) Uani 1 1 d .
C30 C 0.4581(5) 0.4123(5) 0.0682(7) 0.106(4) Uani 1 1 d .
H30 H 0.4549 0.4434 0.0831 0.127 Uiso 1 1 calc R
C31 C 0.4897(4) 0.4175(4) 0.0117(6) 0.088(3) Uani 1 1 d .
H31 H 0.5064 0.4510 -0.0147 0.106 Uiso 1 1 calc R
C32 C 0.4965(4) 0.3730(4) -0.0057(5) 0.079(3) Uani 1 1 d .
C33 C 0.4699(3) 0.3246(4) 0.0314(5) 0.077(2) Uani 1 1 d .
H33 H 0.4758 0.2945 0.0190 0.092 Uiso 1 1 calc R
C34 C 0.5324(4) 0.3778(4) -0.0686(6) 0.093(3) Uani 1 1 d .
H34A H 0.5114 0.3761 -0.1105 0.112 Uiso 1 1 calc R
H34B H 0.5671 0.4149 -0.0678 0.112 Uiso 1 1 calc R
C35 C 0.5187(4) 0.2871(5) -0.1039(6) 0.084(3) Uani 1 1 d .
C36 C 0.5157(5) 0.2011(5) -0.1393(6) 0.098(3) Uani 1 1 d .
H36A H 0.4780 0.1915 -0.1563 0.118 Uiso 1 1 calc R
H36B H 0.5111 0.1702 -0.1091 0.118 Uiso 1 1 calc R
C37 C 0.5848(5) 0.2545(5) -0.2329(6) 0.096(3) Uani 1 1 d .
H37 H 0.5851 0.2872 -0.2168 0.115 Uiso 1 1 calc R
C38 C 0.5507(5) 0.2047(5) -0.1978(6) 0.093(3) Uani 1 1 d .
C39 C 0.5522(7) 0.1563(6) -0.2220(7) 0.119(5) Uani 1 1 d .
H39 H 0.5299 0.1207 -0.2012 0.143 Uiso 1 1 calc R
C40 C 0.5861(7) 0.1629(7) -0.2750(7) 0.118(4) Uani 1 1 d .
H40 H 0.5894 0.1319 -0.2902 0.141 Uiso 1 1 calc R
C41 C 0.6162(5) 0.2139(6) -0.3078(5) 0.105(3) Uani 1 1 d .
N12 N 0.6799(5) 0.2753(6) -0.3945(4) 0.118(4) Uani 1 1 d D
C42 C 0.7106(6) 0.2852(7) -0.4501(6) 0.143(6) Uani 1 1 d D
H42 H 0.7295 0.3223 -0.4679 0.171 Uiso 1 1 calc R
C43 C 0.7165(9) 0.2444(9) -0.4838(8) 0.164(8) Uani 1 1 d D
H43 H 0.7382 0.2530 -0.5244 0.197 Uiso 1 1 calc R
C44 C 0.6914(9) 0.1935(10) -0.4583(7) 0.176(9) Uani 1 1 d D
H44 H 0.6961 0.1653 -0.4804 0.212 Uiso 1 1 calc R
C45 C 0.6570(7) 0.1789(7) -0.3975(7) 0.148(6) Uani 1 1 d D
H45 H 0.6388 0.1422 -0.3784 0.178 Uiso 1 1 calc R
C46 C 0.6527(6) 0.2220(6) -0.3700(5) 0.115(4) Uani 1 1 d D
O2W O 0.6667 0.3333 0.4012(8) 0.167(8) Uani 1 3 d S
O4W O 0.4665(9) 0.0493(8) -0.1016(13) 0.239(8) Uani 1 1 d .
O1N O 0.2865(7) 0.1934(7) 0.4770(7) 0.183(5) Uiso 1 1 d D
O6W O 0.3586(7) 0.4697(6) 0.0721(6) 0.170(5) Uani 1 1 d .
O5W O 0.8047(15) 0.3823(10) -0.5776(11) 0.211(17) Uani 0.50 1 d P
O2N O 0.3088(11) 0.2467(12) 0.3932(15) 0.300(12) Uiso 1 1 d D
O8W O 0.4922(7) 0.5376(7) 0.1409(9) 0.199(6) Uani 1 1 d .
O1W O 0.4455(9) 0.0994(10) 0.2680(13) 0.252(10) Uani 1 1 d .
O7W O 0.4485(9) 0.5293(10) -0.0034(12) 0.255(9) Uani 1 1 d .
N1N N 0.3224(9) 0.2290(11) 0.4403(13) 0.249(11) Uiso 1 1 d D
O3W O 0.4678(16) -0.0410(13) -0.1272(16) 0.204(13) Uani 0.50 1 d P
O3N O 0.3708(12) 0.2480(16) 0.4559(17) 0.363(18) Uiso 1 1 d 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'
Ni Ni 0.3393 1.1124 '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
N2 Ni1 N6 92.5(4) . 3_665
N2 Ni1 N7 170.9(4) . .
N6 Ni1 N7 94.5(4) 3_665 .
N2 Ni1 N8 95.3(4) . .
N6 Ni1 N8 170.9(5) 3_665 .
N7 Ni1 N8 78.2(4) . .
N2 Ni1 N5 94.3(3) . 3_665
N6 Ni1 N5 79.6(4) 3_665 3_665
N7 Ni1 N5 92.6(4) . 3_665
N8 Ni1 N5 95.2(3) . 3_665
N2 Ni1 N1 79.4(4) . .
N6 Ni1 N1 96.3(5) 3_665 .
N7 Ni1 N1 94.0(4) . .
N8 Ni1 N1 89.6(4) . .
N5 Ni1 N1 172.5(4) 3_665 .
N11 Ni2 N11 95.8(3) 2_655 .
N11 Ni2 N11 95.8(3) 2_655 3_665
N11 Ni2 N11 95.8(3) . 3_665
N11 Ni2 N12 88.7(4) 2_655 .
N11 Ni2 N12 78.6(4) . .
N11 Ni2 N12 173.2(4) 3_665 .
N11 Ni2 N12 78.6(4) 2_655 2_655
N11 Ni2 N12 173.2(4) . 2_655
N11 Ni2 N12 88.7(4) 3_665 2_655
N12 Ni2 N12 97.3(4) . 2_655
N11 Ni2 N12 173.2(4) 2_655 3_665
N11 Ni2 N12 88.7(4) . 3_665
N11 Ni2 N12 78.6(4) 3_665 3_665
N12 Ni2 N12 97.3(4) . 3_665
N12 Ni2 N12 97.3(4) 2_655 3_665
O2 P1 O1 109.5(3) . .
O2 P1 O1 109.5(3) . 3_665
O1 P1 O1 109.5(3) . 3_665
O2 P1 O1 109.5(3) . 2_655
O1 P1 O1 109.5(3) . 2_655
O1 P1 O1 109.5(3) 3_665 2_655
C1 N1 C5 117.1(11) . .
C1 N1 Ni1 127.5(9) . .
C5 N1 Ni1 114.9(6) . .
C6 N2 C10 115.6(10) . .
C6 N2 Ni1 117.1(8) . .
C10 N2 Ni1 127.1(8) . .
C12 N3 C11 119.4(11) . .
C13 N4 C12 122.2(11) . .
C18 N5 C14 121.2(10) . .
C18 N5 Ni1 113.4(7) . 2_655
C14 N5 Ni1 125.3(7) . 2_655
C33 N8 C29 118.3(10) . .
C33 N8 Ni1 127.9(7) . .
C29 N8 Ni1 113.9(8) . .
C35 N9 C34 125.8(9) . .
C35 N10 C36 123.4(10) . .
C37 N11 C41 115.5(11) . .
C37 N11 Ni2 127.6(8) . .
C41 N11 Ni2 116.9(8) . .
N1 C1 C2 123.0(13) . .
C3 C2 C1 118.8(11) . .
C2 C3 C4 120.3(12) . .
C5 C4 C3 116.9(13) . .
C4 C5 N1 123.8(10) . .
C4 C5 C6 121.9(11) . .
N1 C5 C6 114.3(9) . .
C7 C6 N2 124.5(11) . .
C7 C6 C5 121.5(11) . .
N2 C6 C5 114.0(11) . .
C8 C7 C6 117.1(13) . .
C7 C8 C9 121.9(13) . .
C10 C9 C8 117.1(11) . .
C10 C9 C11 124.9(13) . .
C8 C9 C11 117.8(11) . .
C9 C10 N2 123.1(11) . .
C9 C11 N3 110.8(10) . .
O3 C12 N3 122.4(12) . .
O3 C12 N4 126.1(12) . .
N3 C12 N4 111.5(9) . .
N4 C13 C15 117.5(10) . .
N5 C14 C15 124.5(10) . .
C16 C15 C14 115.2(11) . .
C16 C15 C13 124.1(11) . .
C14 C15 C13 120.7(11) . .
C15 C16 C17 119.7(12) . .
C18 C17 C16 118.0(12) . .
N5 C18 C17 121.4(11) . .
N5 C18 C23 119.7(11) . .
C17 C18 C23 118.9(12) . .
C19 N6 C23 121.0(11) . .
C19 N6 Ni1 124.8(11) . 2_655
C23 N6 Ni1 114.2(8) . 2_655
N6 C19 C20 119.6(13) . .
C21 C20 C19 120.0(15) . .
C20 C21 C22 122.2(15) . .
C23 C22 C21 114.4(14) . .
N6 C23 C22 122.5(12) . .
N6 C23 C18 112.9(10) . .
C22 C23 C18 124.5(13) . .
C24 N7 C28 120.3(10) . .
C24 N7 Ni1 124.0(9) . .
C28 N7 Ni1 115.6(7) . .
N7 C24 C25 121.1(13) . .
C26 C25 C24 120.2(14) . .
C25 C26 C27 122.1(12) . .
C28 C27 C26 114.2(13) . .
N7 C28 C27 122.0(11) . .
N7 C28 C29 114.7(9) . .
C27 C28 C29 123.3(12) . .
N8 C29 C30 119.5(11) . .
N8 C29 C28 117.7(11) . .
C30 C29 C28 122.8(9) . .
C31 C30 C29 120.9(9) . .
C30 C31 C32 118.1(11) . .
C33 C32 C31 119.5(9) . .
C33 C32 C34 121.1(8) . .
C31 C32 C34 119.3(10) . .
N8 C33 C32 123.6(8) . .
N9 C34 C32 113.9(10) . .
O4 C35 N9 121.1(10) . .
O4 C35 N10 121.2(10) . .
N9 C35 N10 117.7(9) . .
N10 C36 C38 114.2(10) . .
N11 C37 C38 126.4(10) . .
C37 C38 C39 115.6(12) . .
C37 C38 C36 123.2(10) . .
C39 C38 C36 121.2(12) . .
C40 C39 C38 118.0(14) . .
C39 C40 C41 121.4(13) . .
N11 C41 C40 122.9(11) . .
N11 C41 C46 114.4(12) . .
C40 C41 C46 122.7(12) . .
C42 N12 C46 117.5(11) . .
C42 N12 Ni2 126.3(10) . .
C46 N12 Ni2 116.1(7) . .
N12 C42 C43 123.4(14) . .
C44 C43 C42 118.3(14) . .
C43 C44 C45 122.1(15) . .
C46 C45 C44 114.4(14) . .
N12 C46 C45 124.3(11) . .
N12 C46 C41 114.0(10) . .
C45 C46 C41 121.7(14) . .
O2N N1N O3N 121.8(15) . .
O2N N1N O1N 119.5(14) . .
O3N N1N O1N 118.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.065(11) .
Ni1 N6 2.072(11) 3_665
Ni1 N7 2.089(9) .
Ni1 N8 2.092(10) .
Ni1 N5 2.093(9) 3_665
Ni1 N1 2.100(9) .
Ni2 N11 2.068(10) 2_655
Ni2 N11 2.068(10) .
Ni2 N11 2.068(10) 3_665
Ni2 N12 2.083(11) .
Ni2 N12 2.083(11) 2_655
Ni2 N12 2.083(11) 3_665
P1 O2 1.486(12) .
P1 O1 1.517(6) .
P1 O1 1.517(6) 3_665
P1 O1 1.517(6) 2_655
O3 C12 1.165(13) .
O4 C35 1.270(13) .
N1 C1 1.306(12) .
N1 C5 1.374(12) .
N2 C6 1.354(16) .
N2 C10 1.360(14) .
N3 C12 1.355(15) .
N3 C11 1.508(18) .
N4 C13 1.352(16) .
N4 C12 1.437(17) .
N5 C18 1.254(15) .
N5 C14 1.317(13) .
N5 Ni1 2.093(9) 2_655
N8 C33 1.342(13) .
N8 C29 1.358(14) .
N9 C35 1.317(14) .
N9 C34 1.411(14) .
N10 C35 1.327(14) .
N10 C36 1.430(16) .
N11 C37 1.328(15) .
N11 C41 1.347(16) .
C1 C2 1.405(15) .
C2 C3 1.309(17) .
C3 C4 1.434(16) .
C4 C5 1.332(14) .
C5 C6 1.543(16) .
C6 C7 1.345(18) .
C7 C8 1.323(17) .
C8 C9 1.40(2) .
C9 C10 1.328(16) .
C9 C11 1.506(17) .
C13 C15 1.516(17) .
C14 C15 1.398(16) .
C15 C16 1.365(18) .
C16 C17 1.43(2) .
C17 C18 1.40(2) .
C18 C23 1.516(17) .
N6 C19 1.316(13) .
N6 C23 1.350(13) .
N6 Ni1 2.072(11) 2_655
C19 C20 1.397(17) .
C20 C21 1.297(19) .
C21 C22 1.440(18) .
C22 C23 1.370(15) .
N7 C24 1.327(12) .
N7 C28 1.357(13) .
C24 C25 1.364(16) .
C25 C26 1.318(18) .
C26 C27 1.438(17) .
C27 C28 1.399(14) .
C28 C29 1.439(17) .
C29 C30 1.414(19) .
C30 C31 1.369(17) .
C31 C32 1.372(14) .
C32 C33 1.365(15) .
C32 C34 1.541(15) .
C36 C38 1.468(17) .
C37 C38 1.395(17) .
C38 C39 1.434(17) .
C39 C40 1.35(2) .
C40 C41 1.38(2) .
C41 C46 1.521(16) .
N12 C42 1.320(13) .
N12 C46 1.358(13) .
C42 C43 1.380(16) .
C43 C44 1.313(18) .
C44 C45 1.446(17) .
C45 C46 1.361(14) .
O1N N1N 1.219(19) .
O2N N1N 1.19(2) .
N1N O3N 1.20(2) .
