#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:45:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179126 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308822.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_4308822
loop_
_publ_author_name
'John A. Schlueter'
'Jamie L. Manson'
'Urs Geiser'
_publ_section_title
;
Structural and Magnetic Diversity in Tetraalkylammonium Salts of
Anionic M[N(CN)2]3- (M= Mn and Ni) Three-Dimensional Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3194
_journal_page_last               3202
_journal_paper_doi               10.1021/ic0484598
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(C16 H36 N, Ni, C6 N9)'
_chemical_formula_sum            'C22 H36 N10 Ni'
_chemical_formula_weight         499.32
_chemical_melting_point          468
_chemical_name_common
;
Tetrabutylammonium nickel(II) dicyanamide
;
_chemical_name_systematic
; 
Tetrabutylammonium nickel(II) dicyanamide
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6842(5)
_cell_length_b                   15.6841(6)
_cell_length_c                   21.1551(8)
_cell_measurement_reflns_used    1877
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.597
_cell_volume                     5204.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'area detector ω 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42356
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12186
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0413P)²+0.7336P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                8000
_reflns_number_total             12186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484598si20041103_041216_7.cif
_cod_data_source_block           TBANiDCART
_cod_database_code               4308822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -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_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
Ni1 Ni 0.0000 0.0000 0.67279(4) 0.0309(2) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.5000 0.82153(6) 0.0313(2) Uani 1 2 d S . .
Ni3 Ni 0.5000 0.5000 0.68201(4) 0.0292(2) Uani 1 2 d S . .
Ni4 Ni 0.5000 1.0000 0.82355(6) 0.0305(2) Uani 1 2 d S . .
N1 N -0.0992(3) 0.0106(4) 0.73912(18) 0.0402(12) Uani 1 1 d . . .
N2 N 0.0899(3) -0.0080(4) 0.5971(2) 0.0398(11) Uani 1 1 d . . .
N3 N 0.0063(4) 0.1341(4) 0.6766(2) 0.0505(14) Uani 1 1 d . A .
N4 N 0.0029(4) 0.4006(3) 0.7549(2) 0.0441(12) Uani 1 1 d . A .
N5 N -0.0069(4) 0.5883(3) 0.8945(2) 0.0435(12) Uani 1 1 d . . .
N6 N 0.1328(4) 0.5084(4) 0.8195(2) 0.0428(13) Uani 1 1 d . B .
N7 N 0.4008(3) 0.5091(4) 0.74768(19) 0.0476(13) Uani 1 1 d . B .
N8 N 0.5904(3) 0.4990(5) 0.6069(2) 0.0436(11) Uani 1 1 d . . .
N9 N 0.5078(4) 0.6320(4) 0.6858(2) 0.0484(14) Uani 1 1 d . . .
N10 N 0.5060(4) 0.9019(3) 0.7583(2) 0.0429(12) Uani 1 1 d . . .
N11 N 0.6337(3) 1.0119(3) 0.8188(2) 0.0367(12) Uani 1 1 d . . .
N12 N 0.4986(5) 1.0887(3) 0.8956(2) 0.0448(12) Uani 1 1 d . . .
N13 N -0.2100(3) 0.0323(4) 0.8174(2) 0.0573(16) Uani 1 1 d . . .
N14 N 0.1506(3) -0.0385(4) 0.49438(18) 0.0672(16) Uani 1 1 d . . .
N15A N 0.0462(11) 0.2845(8) 0.6841(6) 0.0365(14) Uiso 0.348(15) 1 d P A 1
N15B N 0.0070(7) 0.2873(4) 0.6746(3) 0.0365(14) Uiso 0.652(15) 1 d P A 2
N16A N -0.0117(11) 0.6562(7) 0.9989(4) 0.0413(16) Uiso 0.450(18) 1 d P . 1
N16B N -0.0476(8) 0.6462(6) 0.9990(4) 0.0413(16) Uiso 0.550(18) 1 d P . 2
N17B N 0.2898(5) 0.5236(10) 0.8257(4) 0.0381(14) Uiso 0.62(2) 1 d P B 1
N17A N 0.2892(8) 0.4861(12) 0.8241(6) 0.0381(14) Uiso 0.38(2) 1 d P B 2
N18 N 0.5260(5) 0.7844(4) 0.6830(3) 0.079(2) Uani 1 1 d . . .
C1 C -0.1551(4) 0.0158(4) 0.7720(3) 0.0421(15) Uani 1 1 d . . .
C2 C 0.1133(3) -0.0199(3) 0.5487(2) 0.0356(13) Uani 1 1 d . . .
C3 C 0.0128(4) 0.2051(4) 0.6824(3) 0.0388(15) Uani 1 1 d . . .
C4 C 0.0120(5) 0.3435(4) 0.7219(3) 0.0385(14) Uani 1 1 d . . .
C5 C -0.0152(5) 0.6140(4) 0.9456(3) 0.0558(19) Uani 1 1 d . . .
C6 C 0.2051(4) 0.5079(5) 0.8181(2) 0.0413(16) Uani 1 1 d . . .
C7 C 0.3456(4) 0.5078(5) 0.7806(3) 0.0378(14) Uani 1 1 d . . .
C8 C 0.6139(3) 0.5142(4) 0.5578(2) 0.0423(15) Uani 1 1 d . . .
C9 C 0.5177(4) 0.7033(4) 0.6893(3) 0.0389(15) Uani 1 1 d . . .
C10 C 0.5183(4) 0.8419(4) 0.7275(3) 0.0381(15) Uani 1 1 d . . .
C11 C 0.7070(4) 1.0194(4) 0.8135(3) 0.0426(17) Uani 1 1 d . . .
C12 C 0.5159(4) 1.1150(3) 0.9457(3) 0.0432(15) Uani 1 1 d . . .
N20 N 0.7258(4) 0.2437(3) 0.6314(2) 0.0529(16) Uani 1 1 d . D .
C21 C 0.7019(3) 0.2665(3) 0.6989(2) 0.0464(14) Uani 1 1 d D . .
H21A H 0.6865 0.3264 0.6998 0.056 Uiso 1 1 calc R C 1
H21B H 0.6512 0.2343 0.7100 0.056 Uiso 1 1 calc R C 1
C22A C 0.7680(5) 0.2514(4) 0.7498(3) 0.076(3) Uani 0.666(10) 1 d PD D 1
H22A H 0.8115 0.2954 0.7495 0.091 Uiso 0.666(10) 1 calc PR D 1
H22B H 0.7948 0.1960 0.7453 0.091 Uiso 0.666(10) 1 calc PR D 1
C23A C 0.7077(8) 0.2566(8) 0.8159(5) 0.085(3) Uiso 0.666(10) 1 d PD D 1
H23A H 0.6771 0.3101 0.8190 0.102 Uiso 0.666(10) 1 calc PR D 1
H23B H 0.6678 0.2094 0.8186 0.102 Uiso 0.666(10) 1 calc PR D 1
C24A C 0.7817(10) 0.2494(8) 0.8673(6) 0.125(5) Uiso 0.666(10) 1 d PD D 1
H24D H 0.7573 0.2512 0.9089 0.188 Uiso 0.666(10) 1 calc PR D 1
H24E H 0.8207 0.2961 0.8623 0.188 Uiso 0.666(10) 1 calc PR D 1
H24F H 0.8116 0.1965 0.8618 0.188 Uiso 0.666(10) 1 calc PR D 1
C22B C 0.7680(5) 0.2514(4) 0.7498(3) 0.076(3) Uani 0.334(10) 1 d PD D 2
H22C H 0.7787 0.1906 0.7515 0.091 Uiso 0.334(10) 1 calc PR D 2
H22D H 0.8205 0.2782 0.7359 0.091 Uiso 0.334(10) 1 calc PR D 2
C23B C 0.7522(15) 0.2796(15) 0.8133(7) 0.085(3) Uiso 0.334(10) 1 d PD D 2
H23C H 0.7166 0.3298 0.8086 0.102 Uiso 0.334(10) 1 calc PR D 2
H23D H 0.8069 0.3002 0.8282 0.102 Uiso 0.334(10) 1 calc PR D 2
C24B C 0.7149(18) 0.2328(19) 0.8690(11) 0.125(5) Uiso 0.334(10) 1 d PD D 2
H24A H 0.7014 0.2728 0.9019 0.188 Uiso 0.334(10) 1 calc PR D 2
H24B H 0.7555 0.1921 0.8845 0.188 Uiso 0.334(10) 1 calc PR D 2
H24C H 0.6639 0.2036 0.8561 0.188 Uiso 0.334(10) 1 calc PR D 2
C25 C 0.7433(4) 0.1502(3) 0.6252(3) 0.0619(17) Uani 1 1 d D . .
H25A H 0.7915 0.1358 0.6519 0.074 Uiso 1 1 calc R D 1
H25B H 0.7596 0.1383 0.5818 0.074 Uiso 1 1 calc R D 1
C26A C 0.6689(5) 0.0933(5) 0.6427(5) 0.117(3) Uani 0.454(7) 1 d PD D 1
H26A H 0.6153 0.1201 0.6313 0.140 Uiso 0.454(7) 1 calc PR D 1
H26B H 0.6687 0.0819 0.6877 0.140 Uiso 0.454(7) 1 calc PR D 1
C27A C 0.6820(8) 0.0091(8) 0.6045(7) 0.078(3) Uiso 0.454(7) 1 d PD D 1
H27A H 0.6890 0.0213 0.5598 0.094 Uiso 0.454(7) 1 calc PR D 1
H27B H 0.7321 -0.0211 0.6194 0.094 Uiso 0.454(7) 1 calc PR D 1
C28A C 0.6035(8) -0.0425(8) 0.6156(7) 0.070(2) Uiso 0.454(7) 1 d PD D 1
H28A H 0.6101 -0.0976 0.5965 0.105 Uiso 0.454(7) 1 calc PR D 1
H28B H 0.5553 -0.0140 0.5972 0.105 Uiso 0.454(7) 1 calc PR D 1
H28C H 0.5945 -0.0490 0.6602 0.105 Uiso 0.454(7) 1 calc PR D 1
C26B C 0.6689(5) 0.0933(5) 0.6427(5) 0.117(3) Uani 0.546(7) 1 d PD D 2
H26C H 0.6241 0.1014 0.6117 0.140 Uiso 0.546(7) 1 calc PR D 2
H26D H 0.6467 0.1118 0.6833 0.140 Uiso 0.546(7) 1 calc PR D 2
C27B C 0.6900(7) -0.0047(6) 0.6468(5) 0.070(2) Uiso 0.546(7) 1 d PD D 2
H27C H 0.7506 -0.0142 0.6530 0.084 Uiso 0.546(7) 1 calc PR D 2
H27D H 0.6586 -0.0319 0.6808 0.084 Uiso 0.546(7) 1 calc PR D 2
C28B C 0.6612(9) -0.0366(8) 0.5831(5) 0.078(3) Uiso 0.546(7) 1 d PD D 2
H28D H 0.6703 -0.0970 0.5805 0.117 Uiso 0.546(7) 1 calc PR D 2
H28E H 0.6932 -0.0085 0.5505 0.117 Uiso 0.546(7) 1 calc PR D 2
H28F H 0.6016 -0.0245 0.5776 0.117 Uiso 0.546(7) 1 calc PR D 2
C29 C 0.6506(3) 0.2720(3) 0.5909(2) 0.0575(15) Uani 1 1 d D . .
H29A H 0.6003 0.2411 0.6047 0.069 Uiso 1 1 calc R D .
H29B H 0.6403 0.3321 0.5987 0.069 Uiso 1 1 calc R . .
C30 C 0.6605(4) 0.2593(5) 0.5215(3) 0.102(3) Uani 1 1 d D D .
H30A H 0.6689 0.1992 0.5126 0.122 Uiso 1 1 calc R . .
H30B H 0.7104 0.2901 0.5067 0.122 Uiso 1 1 calc R . .
C31 C 0.5805(7) 0.2917(7) 0.4861(4) 0.154(4) Uani 1 1 d D . .
H31A H 0.5804 0.3533 0.4902 0.185 Uiso 1 1 calc R D .
H31B H 0.5895 0.2793 0.4416 0.185 Uiso 1 1 calc R . .
C32 C 0.4994(6) 0.2646(9) 0.5004(4) 0.184(7) Uani 1 1 d D D .
H32A H 0.4593 0.2930 0.4734 0.276 Uiso 1 1 calc R . .
H32B H 0.4869 0.2778 0.5437 0.276 Uiso 1 1 calc R . .
H32C H 0.4955 0.2041 0.4940 0.276 Uiso 1 1 calc R . .
C33 C 0.8062(4) 0.2911(4) 0.6112(4) 0.070(2) Uani 1 1 d D . .
H33A H 0.8535 0.2696 0.6362 0.085 Uiso 1 1 calc R D .
H33B H 0.8178 0.2770 0.5674 0.085 Uiso 1 1 calc R . .
C34 C 0.8048(5) 0.3855(5) 0.6172(4) 0.099(3) Uani 1 1 d D D .
H34A H 0.7533 0.4077 0.5979 0.119 Uiso 1 1 calc R . .
H34B H 0.8043 0.4012 0.6616 0.119 Uiso 1 1 calc R . .
C35 C 0.8803(6) 0.4232(6) 0.5861(6) 0.185(6) Uani 1 1 d D . .
H35A H 0.8841 0.4028 0.5429 0.222 Uiso 1 1 calc R D .
H35B H 0.9316 0.4059 0.6083 0.222 Uiso 1 1 calc R . .
C36 C 0.8734(6) 0.5184(5) 0.5864(5) 0.148(4) Uani 1 1 d D D .
H36A H 0.9234 0.5426 0.5674 0.222 Uiso 1 1 calc R . .
H36B H 0.8682 0.5383 0.6291 0.222 Uiso 1 1 calc R . .
H36C H 0.8239 0.5354 0.5627 0.222 Uiso 1 1 calc R . .
N40 N 0.7583(3) 0.7751(4) 0.8694(3) 0.0564(15) Uani 1 1 d . F .
C41 C 0.7405(4) 0.7971(4) 0.8005(3) 0.0592(17) Uani 1 1 d D F .
H41A H 0.6814 0.8149 0.7970 0.071 Uiso 1 1 calc R . .
H41B H 0.7756 0.8456 0.7890 0.071 Uiso 1 1 calc R . .
C42 C 0.7559(4) 0.7274(6) 0.7533(3) 0.080(3) Uani 1 1 d D . .
H42A H 0.7147 0.6820 0.7594 0.096 Uiso 1 1 calc R E 1
H42B H 0.8125 0.7039 0.7592 0.096 Uiso 1 1 calc R E 1
C43A C 0.7476(4) 0.7630(5) 0.6877(3) 0.088(3) Uani 0.574(16) 1 d PD F 1
H43A H 0.7956 0.7991 0.6769 0.105 Uiso 0.574(16) 1 calc PR F 1
H43B H 0.6951 0.7950 0.6827 0.105 Uiso 0.574(16) 1 calc PR F 1
C44A C 0.7467(8) 0.6756(9) 0.6457(6) 0.080(3) Uiso 0.574(16) 1 d PD F 1
H44A H 0.7410 0.6897 0.6018 0.120 Uiso 0.574(16) 1 calc PR F 1
H44B H 0.6995 0.6405 0.6585 0.120 Uiso 0.574(16) 1 calc PR F 1
H44C H 0.7990 0.6450 0.6522 0.120 Uiso 0.574(16) 1 calc PR F 1
C43B C 0.7476(4) 0.7630(5) 0.6877(3) 0.088(3) Uani 0.426(16) 1 d PD F 2
H43C H 0.7013 0.8039 0.6908 0.105 Uiso 0.426(16) 1 calc PR F 2
H43D H 0.7988 0.7967 0.6818 0.105 Uiso 0.426(16) 1 calc PR F 2
C44B C 0.7344(11) 0.7213(15) 0.6273(7) 0.080(3) Uiso 0.426(16) 1 d PD F 2
H44D H 0.7276 0.7636 0.5949 0.120 Uiso 0.426(16) 1 calc PR F 2
H44E H 0.6841 0.6865 0.6294 0.120 Uiso 0.426(16) 1 calc PR F 2
H44F H 0.7828 0.6861 0.6177 0.120 Uiso 0.426(16) 1 calc PR F 2
C45 C 0.7338(4) 0.8538(4) 0.9074(2) 0.0690(19) Uani 1 1 d D . .
H45A H 0.6748 0.8674 0.8981 0.083 Uiso 1 1 calc R G 1
H45B H 0.7683 0.9012 0.8928 0.083 Uiso 1 1 calc R G 1
C46A C 0.7436(6) 0.8472(4) 0.9794(3) 0.114(3) Uani 0.580(7) 1 d PD H 1
H46A H 0.8036 0.8454 0.9905 0.137 Uiso 0.580(7) 1 calc PR H 1
H46B H 0.7169 0.7952 0.9944 0.137 Uiso 0.580(7) 1 calc PR H 1
C47A C 0.7001(8) 0.9269(7) 1.0115(6) 0.084(3) Uiso 0.580(7) 1 d PD H 1
H47A H 0.6936 0.9168 1.0565 0.101 Uiso 0.580(7) 1 calc PR H 1
H47B H 0.6439 0.9359 0.9935 0.101 Uiso 0.580(7) 1 calc PR H 1
C48A C 0.7574(9) 1.0090(7) 1.0004(5) 0.084(3) Uiso 0.580(7) 1 d PD H 1
H48A H 0.7313 1.0573 1.0204 0.125 Uiso 0.580(7) 1 calc PR H 1
H48B H 0.7627 1.0195 0.9559 0.125 Uiso 0.580(7) 1 calc PR H 1
H48C H 0.8130 0.9997 1.0182 0.125 Uiso 0.580(7) 1 calc PR H 1
C46B C 0.7436(6) 0.8472(4) 0.9794(3) 0.114(3) Uani 0.420(7) 1 d PD H 2
H46C H 0.7876 0.8060 0.9895 0.137 Uiso 0.420(7) 1 calc PR H 2
H46D H 0.6905 0.8277 0.9979 0.137 Uiso 0.420(7) 1 calc PR H 2
C47B C 0.7684(9) 0.9385(8) 1.0086(7) 0.084(3) Uiso 0.420(7) 1 d PD H 2
H47C H 0.7829 0.9329 1.0529 0.101 Uiso 0.420(7) 1 calc PR H 2
H47D H 0.8170 0.9623 0.9864 0.101 Uiso 0.420(7) 1 calc PR H 2
C48B C 0.6893(9) 0.9968(9) 1.0005(6) 0.084(3) Uiso 0.420(7) 1 d PD H 2
H48D H 0.6981 1.0490 1.0232 0.125 Uiso 0.420(7) 1 calc PR H 2
H48E H 0.6398 0.9683 1.0168 0.125 Uiso 0.420(7) 1 calc PR H 2
H48F H 0.6811 1.0091 0.9564 0.125 Uiso 0.420(7) 1 calc PR H 2
C49 C 0.8529(4) 0.7559(5) 0.8770(3) 0.080(2) Uani 1 1 d D . .
H49A H 0.8646 0.7481 0.9217 0.096 Uiso 1 1 calc R H 1
H49B H 0.8648 0.7022 0.8561 0.096 Uiso 1 1 calc R H 1
C50A C 0.9137(5) 0.8215(6) 0.8519(4) 0.107(3) Uani 0.628(7) 1 d PD H 1
H50A H 0.8952 0.8757 0.8693 0.128 Uiso 0.628(7) 1 calc PR H 1
H50B H 0.9034 0.8245 0.8067 0.128 Uiso 0.628(7) 1 calc PR H 1
C51A C 1.0110(6) 0.8194(7) 0.8598(5) 0.089(3) Uiso 0.628(7) 1 d PD H 1
H51A H 1.0398 0.8221 0.8193 0.106 Uiso 0.628(7) 1 calc PR H 1
H51B H 1.0293 0.7687 0.8823 0.106 Uiso 0.628(7) 1 calc PR H 1
C52A C 1.0277(10) 0.9057(10) 0.9016(7) 0.139(5) Uiso 0.628(7) 1 d PD H 1
H52A H 1.0874 0.9105 0.9110 0.209 Uiso 0.628(7) 1 calc PR H 1
H52B H 0.9959 0.9025 0.9402 0.209 Uiso 0.628(7) 1 calc PR H 1
H52C H 1.0097 0.9547 0.8779 0.209 Uiso 0.628(7) 1 calc PR H 1
C50B C 0.9137(5) 0.8215(6) 0.8519(4) 0.107(3) Uani 0.372(7) 1 d PD H 2
H50C H 0.8850 0.8644 0.8266 0.128 Uiso 0.372(7) 1 calc PR H 2
H50D H 0.9596 0.7960 0.8276 0.128 Uiso 0.372(7) 1 calc PR H 2
C51B C 0.9458(11) 0.8580(12) 0.9164(7) 0.089(3) Uiso 0.372(7) 1 d PD H 2
H51C H 0.9409 0.9197 0.9159 0.106 Uiso 0.372(7) 1 calc PR H 2
H51D H 0.9098 0.8367 0.9502 0.106 Uiso 0.372(7) 1 calc PR H 2
C52B C 1.0354(13) 0.8341(18) 0.9294(12) 0.139(5) Uiso 0.372(7) 1 d PD H 2
H52D H 1.0517 0.8549 0.9703 0.209 Uiso 0.372(7) 1 calc PR H 2
H52E H 1.0718 0.8588 0.8978 0.209 Uiso 0.372(7) 1 calc PR H 2
H52F H 1.0409 0.7732 0.9284 0.209 Uiso 0.372(7) 1 calc PR H 2
C53 C 0.7094(5) 0.6978(4) 0.8901(3) 0.073(2) Uani 1 1 d D . .
H53A H 0.7212 0.6876 0.9345 0.088 Uiso 1 1 calc R H .
H53B H 0.7300 0.6489 0.8666 0.088 Uiso 1 1 calc R . .
C54 C 0.6124(5) 0.7041(5) 0.8813(4) 0.084(2) Uani 1 1 d D H .
H54A H 0.5919 0.7567 0.9001 0.101 Uiso 1 1 calc R . .
H54B H 0.5991 0.7056 0.8365 0.101 Uiso 1 1 calc R . .
C55 C 0.5676(4) 0.6292(5) 0.9116(3) 0.089(2) Uani 1 1 d D . .
H55A H 0.5928 0.5767 0.8962 0.107 Uiso 1 1 calc R H .
H55B H 0.5761 0.6314 0.9570 0.107 Uiso 1 1 calc R . .
C56 C 0.4739(5) 0.6285(6) 0.8977(5) 0.147(4) Uani 1 1 d D H .
H56A H 0.4482 0.5794 0.9170 0.220 Uiso 1 1 calc R . .
H56B H 0.4651 0.6265 0.8529 0.220 Uiso 1 1 calc R . .
H56C H 0.4482 0.6793 0.9145 0.220 Uiso 1 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'
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
_geom_angle_publ_flag
N1 Ni1 N1 96.2(2) 2 . ?
N1 Ni1 N3 86.0(2) . . ?
N1 Ni1 N3 91.1(2) . 2 ?
N3 Ni1 N3 175.6(3) . 2 ?
N1 Ni1 N2 90.39(17) . 2 ?
N3 Ni1 N2 90.0(2) . 2 ?
N1 Ni1 N2 173.34(18) . . ?
N3 Ni1 N2 93.2(2) . . ?
N2 Ni1 N2 83.0(2) 2 . ?
N5 Ni2 N5 84.0(3) . 2_565 ?
N5 Ni2 N6 91.4(2) . . ?
N5 Ni2 N6 90.3(3) . 2_565 ?
N6 Ni2 N6 177.7(3) . 2_565 ?
N5 Ni2 N4 90.15(17) . 2_565 ?
N6 Ni2 N4 87.8(2) . 2_565 ?
N5 Ni2 N4 173.78(19) . . ?
N6 Ni2 N4 90.7(2) . . ?
N4 Ni2 N4 95.8(2) 2_565 . ?
N9 Ni3 N9 175.5(3) . 2_665 ?
N9 Ni3 N7 87.1(2) . . ?
N9 Ni3 N7 89.9(2) . 2_665 ?
N7 Ni3 N7 96.7(3) . 2_665 ?
N9 Ni3 N8 93.5(3) . 2_665 ?
N7 Ni3 N8 90.01(18) . 2_665 ?
N9 Ni3 N8 89.9(3) . . ?
N7 Ni3 N8 172.6(2) . . ?
N8 Ni3 N8 83.4(3) 2_665 . ?
N12 Ni4 N12 84.7(3) . 2_675 ?
N12 Ni4 N10 89.49(19) . 2_675 ?
N12 Ni4 N10 173.9(2) . . ?
N10 Ni4 N10 96.3(3) 2_675 . ?
N12 Ni4 N11 94.8(3) . 2_675 ?
N10 Ni4 N11 87.0(2) . 2_675 ?
N12 Ni4 N11 89.2(2) . . ?
N10 Ni4 N11 89.4(2) . . ?
N11 Ni4 N11 174.5(2) 2_675 . ?
C1 N1 Ni1 176.4(5) . . ?
C2 N2 Ni1 157.6(5) . . ?
C3 N3 Ni1 175.2(6) . . ?
C4 N4 Ni2 172.7(6) . . ?
C5 N5 Ni2 158.4(5) . . ?
C6 N6 Ni2 176.0(6) . . ?
C7 N7 Ni3 174.2(6) . . ?
C8 N8 Ni3 154.6(5) . . ?
C9 N9 Ni3 175.2(6) . . ?
C10 N10 Ni4 170.0(5) . . ?
C11 N11 Ni4 177.1(5) . . ?
C12 N12 Ni4 154.8(5) . . ?
C1 N13 C11 124.7(6) . 1_445 ?
C8 N14 C2 118.4(5) 4_456 . ?
C4 N15A C3 119.8(11) . . ?
C3 N15B C4 123.6(6) . . ?
C5 N16A C12 120.5(9) . 3_547 ?
C5 N16B C12 116.8(8) . 3_547 ?
C7 N17B C6 122.0(8) . . ?
C7 N17A C6 121.1(11) . . ?
C9 N18 C10 126.7(6) . . ?
N1 C1 N13 168.0(7) . . ?
N2 C2 N14 172.2(6) . . ?
N3 C3 N15B 163.5(8) . . ?
N3 C3 N15A 161.8(10) . . ?
N4 C4 N15A 163.2(10) . . ?
N4 C4 N15B 164.9(8) . . ?
N5 C5 N16A 166.7(10) . . ?
N5 C5 N16B 163.7(10) . . ?
N6 C6 N17B 166.4(9) . . ?
N6 C6 N17A 164.3(10) . . ?
N7 C7 N17B 165.4(9) . . ?
N7 C7 N17A 164.3(10) . . ?
N8 C8 N14 170.8(6) . 4_556 ?
N9 C9 N18 170.0(7) . . ?
N10 C10 N18 167.8(7) . . ?
N11 C11 N13 170.5(7) . 1_665 ?
N12 C12 N16A 162.1(10) . 3_557 ?
N12 C12 N16B 171.8(8) . 3_557 ?
C25 N20 C21 111.0(4) . . ?
C25 N20 C29 112.2(5) . . ?
C21 N20 C29 105.6(4) . . ?
C25 N20 C33 107.5(5) . . ?
C21 N20 C33 110.7(5) . . ?
C29 N20 C33 110.0(4) . . ?
C22A C21 N20 117.6(5) . . ?
C22A C21 H21A 107.9 . . ?
N20 C21 H21A 107.9 . . ?
C22A C21 H21B 107.9 . . ?
N20 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22A C23A 101.4(7) . . ?
C21 C22A H22A 111.5 . . ?
C23A C22A H22A 111.5 . . ?
C21 C22A H22B 111.5 . . ?
C23A C22A H22B 111.5 . . ?
H22A C22A H22B 109.3 . . ?
C24A C23A C22A 98.8(10) . . ?
C24A C23A H23A 112.0 . . ?
C22A C23A H23A 112.0 . . ?
C24A C23A H23B 112.0 . . ?
C22A C23A H23B 112.0 . . ?
H23A C23A H23B 109.7 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C24B C23B H23C 104.6 . . ?
C24B C23B H23D 104.7 . . ?
H23C C23B H23D 105.7 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.4 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
N20 C25 C26A 114.4(6) . . ?
N20 C25 H25A 108.7 . . ?
C26A C25 H25A 108.7 . . ?
N20 C25 H25B 108.7 . . ?
C26A C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26A C27A 105.7(7) . . ?
C25 C26A H26A 110.6 . . ?
C27A C26A H26A 110.6 . . ?
C25 C26A H26B 110.6 . . ?
C27A C26A H26B 110.6 . . ?
H26A C26A H26B 108.7 . . ?
C28A C27A C26A 105.6(10) . . ?
C28A C27A H27A 110.6 . . ?
C26A C27A H27A 110.6 . . ?
C28A C27A H27B 110.6 . . ?
C26A C27A H27B 110.6 . . ?
H27A C27A H27B 108.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C28B C27B H27C 111.3 . . ?
C28B C27B H27D 111.3 . . ?
H27C C27B H27D 109.2 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 N20 115.7(5) . . ?
C30 C29 H29A 108.4 . . ?
N20 C29 H29A 108.3 . . ?
C30 C29 H29B 108.4 . . ?
N20 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 110.4(6) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 122.9(8) . . ?
C32 C31 H31A 106.6 . . ?
C30 C31 H31A 106.6 . . ?
C32 C31 H31B 106.6 . . ?
C30 C31 H31B 106.6 . . ?
H31A C31 H31B 106.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N20 116.7(6) . . ?
C34 C33 H33A 108.1 . . ?
N20 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
N20 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 110.4(7) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 109.8(9) . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C53 N40 C45 111.8(5) . . ?
C53 N40 C49 107.9(6) . . ?
C45 N40 C49 110.5(5) . . ?
C53 N40 C41 111.6(5) . . ?
C45 N40 C41 106.0(5) . . ?
C49 N40 C41 109.0(5) . . ?
C42 C41 N40 116.2(6) . . ?
C42 C41 H41A 108.2 . . ?
N40 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
N40 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43A 109.3(8) . . ?
C41 C42 H42A 109.8 . . ?
C43A C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C43A C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C42 C43A C44A 101.0(8) . . ?
C42 C43A H43A 111.6 . . ?
C44A C43A H43A 111.6 . . ?
C42 C43A H43B 111.6 . . ?
C44A C43A H43B 111.6 . . ?
H43A C43A H43B 109.4 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
N40 C45 C46A 116.5(5) . . ?
N40 C45 H45A 108.2 . . ?
C46A C45 H45A 108.2 . . ?
N40 C45 H45B 108.2 . . ?
C46A C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46A C47A 109.4(7) . . ?
C45 C46A H46A 109.8 . . ?
C47A C46A H46A 109.8 . . ?
C45 C46A H46B 109.8 . . ?
C47A C46A H46B 109.8 . . ?
H46A C46A H46B 108.2 . . ?
C46A C47A C48A 109.5(9) . . ?
C46A C47A H47A 109.8 . . ?
C48A C47A H47A 109.8 . . ?
C46A C47A H47B 109.8 . . ?
C48A C47A H47B 109.8 . . ?
H47A C47A H47B 108.2 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C48B C47B H47C 110.4 . . ?
C48B C47B H47D 110.4 . . ?
H47C C47B H47D 108.6 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50A C49 N40 116.5(6) . . ?
C50A C49 H49A 108.2 . . ?
N40 C49 H49A 108.2 . . ?
C50A C49 H49B 108.2 . . ?
N40 C49 H49B 108.2 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50A C51A 125.3(8) . . ?
C49 C50A H50A 106.0 . . ?
C51A C50A H50A 106.0 . . ?
C49 C50A H50B 106.0 . . ?
C51A C50A H50B 106.0 . . ?
H50A C50A H50B 106.3 . . ?
C50A C51A C52A 101.6(9) . . ?
C50A C51A H51A 111.5 . . ?
C52A C51A H51A 111.5 . . ?
C50A C51A H51B 111.5 . . ?
C52A C51A H51B 111.5 . . ?
H51A C51A H51B 109.3 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C52B C51B H51C 109.2 . . ?
C52B C51B H51D 109.2 . . ?
H51C C51B H51D 107.9 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N40 C53 C54 114.8(6) . . ?
N40 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
N40 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C53 111.0(6) . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 C54 112.2(7) . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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
Ni1 N1 2.102(5) . ?
Ni1 N3 2.106(6) . ?
Ni1 N2 2.138(5) . ?
Ni2 N5 2.076(5) . ?
Ni2 N6 2.088(5) . ?
Ni2 N4 2.103(4) . ?
Ni3 N9 2.075(6) . ?
Ni3 N7 2.091(5) . ?
Ni3 N8 2.130(5) . ?
Ni4 N12 2.064(5) . ?
Ni4 N10 2.069(4) . ?
Ni4 N11 2.107(5) . ?
N1 C1 1.122(8) . ?
N2 C2 1.104(6) . ?
N3 C3 1.126(8) . ?
N4 C4 1.144(7) . ?
N5 C5 1.161(7) . ?
N6 C6 1.134(8) . ?
N7 C7 1.110(7) . ?
N8 C8 1.128(6) . ?
N9 C9 1.132(8) . ?
N10 C10 1.161(7) . ?
N11 C11 1.162(8) . ?
N12 C12 1.169(7) . ?
N13 C1 1.317(8) . ?
N13 C11 1.320(8) 1_445 ?
N14 C8 1.302(6) 4_456 ?
N14 C2 1.322(6) . ?
N15A C4 1.336(14) . ?
N15A C3 1.352(15) . ?
N15B C3 1.303(9) . ?
N15B C4 1.336(8) . ?
N16A C5 1.310(10) . ?
N16A C12 1.340(10) 3_547 ?
N16B C5 1.338(10) . ?
N16B C12 1.362(9) 3_547 ?
N17B C7 1.318(11) . ?
N17B C6 1.361(11) . ?
N17A C7 1.322(14) . ?
N17A C6 1.368(14) . ?
N18 C9 1.286(8) . ?
N18 C10 1.309(7) . ?
C8 N14 1.302(6) 4_556 ?
C11 N13 1.320(8) 1_665 ?
C12 N16A 1.340(10) 3_557 ?
C12 N16B 1.362(10) 3_557 ?
N20 C25 1.498(7) . ?
N20 C21 1.519(7) . ?
N20 C29 1.524(7) . ?
N20 C33 1.525(8) . ?
C21 C22A 1.514(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22A C23A 1.689(11) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24A 1.596(14) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C23B C24B 1.507(18) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C25 C26A 1.515(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C27A 1.562(13) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.493(14) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C27B C28B 1.508(12) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 C30 1.491(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.546(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.375(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.487(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.479(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.497(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N40 C53 1.501(9) . ?
N40 C45 1.522(8) . ?
N40 C49 1.523(8) . ?
N40 C41 1.524(8) . ?
C41 C42 1.500(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43A 1.501(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43A C44A 1.635(11) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45 C46A 1.533(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46A C47A 1.578(11) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A C48A 1.587(13) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C47B C48B 1.551(15) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49 C50A 1.501(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50A C51A 1.535(11) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C51A C52A 1.637(13) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C51B C52B 1.481(16) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53 C54 1.536(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.512(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.499(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
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
C25 N20 C21 C22A 62.6(7) . . . . ?
C29 N20 C21 C22A -175.6(5) . . . . ?
C33 N20 C21 C22A -56.7(6) . . . . ?
N20 C21 C22A C23A -164.1(6) . . . . ?
C21 C22A C23A C24A -174.8(8) . . . . ?
C21 N20 C25 C26A 59.6(8) . . . . ?
C29 N20 C25 C26A -58.2(7) . . . . ?
C33 N20 C25 C26A -179.2(7) . . . . ?
N20 C25 C26A C27A 153.7(8) . . . . ?
C25 C26A C27A C28A -173.3(10) . . . . ?
C25 N20 C29 C30 -61.3(7) . . . . ?
C21 N20 C29 C30 177.7(6) . . . . ?
C33 N20 C29 C30 58.2(7) . . . . ?
N20 C29 C30 C31 -179.2(7) . . . . ?
C29 C30 C31 C32 -54.1(14) . . . . ?
C25 N20 C33 C34 -176.6(7) . . . . ?
C21 N20 C33 C34 -55.3(8) . . . . ?
C29 N20 C33 C34 61.0(8) . . . . ?
N20 C33 C34 C35 -170.4(8) . . . . ?
C33 C34 C35 C36 174.0(9) . . . . ?
C53 N40 C41 C42 -55.3(8) . . . . ?
C45 N40 C41 C42 -177.2(6) . . . . ?
C49 N40 C41 C42 63.8(7) . . . . ?
N40 C41 C42 C43A -171.9(5) . . . . ?
C41 C42 C43A C44A -168.9(6) . . . . ?
C53 N40 C45 C46A 56.5(8) . . . . ?
C49 N40 C45 C46A -63.7(8) . . . . ?
C41 N40 C45 C46A 178.4(6) . . . . ?
N40 C45 C46A C47A -169.8(7) . . . . ?
C45 C46A C47A C48A -73.3(10) . . . . ?
C53 N40 C49 C50A 173.3(7) . . . . ?
C45 N40 C49 C50A -64.2(8) . . . . ?
C41 N40 C49 C50A 51.9(8) . . . . ?
N40 C49 C50A C51A 174.0(7) . . . . ?
C49 C50A C51A C52A -116.9(10) . . . . ?
C45 N40 C53 C54 62.2(8) . . . . ?
C49 N40 C53 C54 -176.0(6) . . . . ?
C41 N40 C53 C54 -56.4(8) . . . . ?
N40 C53 C54 C55 -172.1(6) . . . . ?
C53 C54 C55 C56 -173.8(7) . . . . ?
