#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:48:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178702 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/13/4081398.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_4081398
loop_
_publ_author_name
'Arrowsmith, Merle'
'Crimmin, Mark R.'
'Hill, Michael S.'
'Lomas, Sarah L.'
'MacDougall, Dugald J.'
'Mahon, Mary F.'
_publ_section_title
;
 Catalytic and Stoichiometric Cumulene Formation within Dimeric Group 2
 Acetylides
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4961
_journal_paper_doi               10.1021/om400678d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C74 H104 Ca2 N6'
_chemical_formula_weight         1157.79
_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                98.268(1)
_cell_angle_beta                 109.380(2)
_cell_angle_gamma                110.718(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8484(4)
_cell_length_b                   13.0646(5)
_cell_length_c                   13.4038(6)
_cell_measurement_reflns_used    69625
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1748.65(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30938
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         30956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+2.7305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                20554
_reflns_number_total             30956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400678d_si_002.cif
_cod_data_source_block           k08msh60-Cpd-10
_cod_original_cell_volume        1748.65(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081398
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
Ca1 Ca 0.15467(4) 0.60924(4) 0.10396(4) 0.03166(13) Uani 1 1 d .
N1 N 0.30956(17) 0.77986(15) 0.10648(16) 0.0310(4) Uani 1 1 d .
N2 N 0.31404(18) 0.65578(16) 0.28167(16) 0.0341(4) Uani 1 1 d .
N3 N -0.35289(19) 0.62501(17) 0.06917(19) 0.0473(5) Uani 1 1 d .
C1 C 0.5297(2) 0.9312(2) 0.1501(2) 0.0446(6) Uani 1 1 d .
H1A H 0.5208 0.9078 0.0740 0.067 Uiso 1 1 calc R
H1B H 0.6217 0.9557 0.2019 0.067 Uiso 1 1 calc R
H1C H 0.5051 0.9950 0.1595 0.067 Uiso 1 1 calc R
C2 C 0.4391(2) 0.83113(18) 0.17297(19) 0.0317(5) Uani 1 1 d .
C3 C 0.4975(2) 0.80000(19) 0.26460(19) 0.0363(5) Uani 1 1 d .
H3 H 0.5916 0.8338 0.2952 0.044 Uiso 1 1 calc R
C4 C 0.4418(2) 0.7273(2) 0.3199(2) 0.0378(5) Uani 1 1 d .
C5 C 0.5375(3) 0.7369(3) 0.4329(2) 0.0574(7) Uani 1 1 d .
H5A H 0.5132 0.7669 0.4899 0.086 Uiso 1 1 calc R
H5B H 0.6277 0.7890 0.4464 0.086 Uiso 1 1 calc R
H5C H 0.5333 0.6611 0.4352 0.086 Uiso 1 1 calc R
C6 C 0.25664(19) 0.83273(17) 0.02786(19) 0.0322(5) Uani 1 1 d .
C7 C 0.2225(2) 0.92015(19) 0.0650(2) 0.0376(5) Uani 1 1 d .
C8 C 0.1678(2) 0.9695(2) -0.0118(2) 0.0435(6) Uani 1 1 d .
H8 H 0.1446 1.0283 0.0119 0.052 Uiso 1 1 calc R
C9 C 0.1462(3) 0.9355(2) -0.1214(2) 0.0459(6) Uani 1 1 d .
H9 H 0.1103 0.9714 -0.1720 0.055 Uiso 1 1 calc R
C10 C 0.1780(2) 0.8471(2) -0.1574(2) 0.0439(6) Uani 1 1 d .
H10 H 0.1627 0.8230 -0.2329 0.053 Uiso 1 1 calc R
C11 C 0.2314(2) 0.79461(19) -0.08405(19) 0.0348(5) Uani 1 1 d .
C12 C 0.2410(3) 0.9585(2) 0.1831(2) 0.0478(6) Uani 1 1 d .
H12 H 0.2810 0.9138 0.2256 0.057 Uiso 1 1 calc R
C13 C 0.3345(4) 1.0871(3) 0.2387(3) 0.0850(11) Uani 1 1 d .
H13A H 0.3436 1.1090 0.3150 0.128 Uiso 1 1 calc R
H13B H 0.2976 1.1322 0.1973 0.128 Uiso 1 1 calc R
H13C H 0.4217 1.1020 0.2390 0.128 Uiso 1 1 calc R
C14 C 0.1097(4) 0.9357(4) 0.1891(3) 0.0963(13) Uani 1 1 d .
H14A H 0.1238 0.9601 0.2666 0.144 Uiso 1 1 calc R
H14B H 0.0511 0.8536 0.1570 0.144 Uiso 1 1 calc R
H14C H 0.0689 0.9785 0.1475 0.144 Uiso 1 1 calc R
C15 C 0.2596(2) 0.6967(2) -0.1282(2) 0.0412(6) Uani 1 1 d .
H15 H 0.2860 0.6627 -0.0670 0.049 Uiso 1 1 calc R
C16 C 0.1378(3) 0.6023(2) -0.2246(2) 0.0528(7) Uani 1 1 d .
H16A H 0.1601 0.5412 -0.2507 0.079 Uiso 1 1 calc R
H16B H 0.1081 0.6339 -0.2851 0.079 Uiso 1 1 calc R
H16C H 0.0667 0.5711 -0.2002 0.079 Uiso 1 1 calc R
C17 C 0.3766(3) 0.7409(3) -0.1624(3) 0.0591(7) Uani 1 1 d .
H17A H 0.3929 0.6765 -0.1905 0.089 Uiso 1 1 calc R
H17B H 0.4562 0.7969 -0.0980 0.089 Uiso 1 1 calc R
H17C H 0.3547 0.7774 -0.2205 0.089 Uiso 1 1 calc R
C18 C 0.2693(2) 0.5970(2) 0.3544(2) 0.0381(5) Uani 1 1 d .
C19 C 0.2285(2) 0.6506(2) 0.4262(2) 0.0476(6) Uani 1 1 d .
C20 C 0.1843(3) 0.5918(3) 0.4946(2) 0.0598(8) Uani 1 1 d .
H20 H 0.1563 0.6262 0.5433 0.072 Uiso 1 1 calc R
C21 C 0.1801(3) 0.4849(3) 0.4932(3) 0.0621(8) Uani 1 1 d .
H21 H 0.1517 0.4473 0.5420 0.075 Uiso 1 1 calc R
C22 C 0.2171(3) 0.4324(3) 0.4210(2) 0.0543(7) Uani 1 1 d .
H22 H 0.2135 0.3585 0.4202 0.065 Uiso 1 1 calc R
C23 C 0.2598(2) 0.4863(2) 0.3489(2) 0.0426(6) Uani 1 1 d .
C24 C 0.2258(3) 0.7652(2) 0.4257(2) 0.0540(7) Uani 1 1 d .
H24 H 0.2690 0.7963 0.3772 0.065 Uiso 1 1 calc R
C25 C 0.0872(4) 0.7531(4) 0.3791(4) 0.1045(15) Uani 1 1 d .
H25A H 0.0883 0.8283 0.3783 0.157 Uiso 1 1 calc R
H25B H 0.0426 0.7220 0.4251 0.157 Uiso 1 1 calc R
H25C H 0.0396 0.7011 0.3034 0.157 Uiso 1 1 calc R
C26 C 0.3015(6) 0.8534(4) 0.5418(4) 0.1281(19) Uani 1 1 d .
H26A H 0.3929 0.8620 0.5736 0.192 Uiso 1 1 calc R
H26B H 0.2577 0.8267 0.5898 0.192 Uiso 1 1 calc R
H26C H 0.3018 0.9274 0.5359 0.192 Uiso 1 1 calc R
C27 C 0.2941(3) 0.4238(2) 0.2677(2) 0.0455(6) Uani 1 1 d .
H27 H 0.3127 0.4723 0.2186 0.055 Uiso 1 1 calc R
C28 C 0.4177(3) 0.4057(3) 0.3233(3) 0.0684(8) Uani 1 1 d .
H28A H 0.4917 0.4795 0.3712 0.103 Uiso 1 1 calc R
H28B H 0.4402 0.3724 0.2666 0.103 Uiso 1 1 calc R
H28C H 0.4007 0.3538 0.3680 0.103 Uiso 1 1 calc R
C29 C 0.1783(3) 0.3088(2) 0.1935(3) 0.0609(8) Uani 1 1 d .
H29A H 0.2039 0.2710 0.1420 0.091 Uiso 1 1 calc R
H29B H 0.1018 0.3216 0.1516 0.091 Uiso 1 1 calc R
H29C H 0.1548 0.2601 0.2394 0.091 Uiso 1 1 calc R
C30 C -0.0835(2) 0.57298(18) 0.04426(19) 0.0359(5) Uani 1 1 d .
C31 C -0.1968(2) 0.56040(19) 0.0205(2) 0.0381(5) Uani 1 1 d .
C32 C -0.3359(2) 0.5474(2) -0.0073(2) 0.0438(6) Uani 1 1 d .
H32A H -0.3705 0.5576 -0.0814 0.053 Uiso 1 1 calc R
H32B H -0.3914 0.4680 -0.0125 0.053 Uiso 1 1 calc R
C33 C -0.3177(3) 0.6081(3) 0.1764(3) 0.0689(9) Uani 1 1 d .
H33A H -0.3630 0.5266 0.1688 0.103 Uiso 1 1 calc R
H33B H -0.3444 0.6525 0.2217 0.103 Uiso 1 1 calc R
H33C H -0.2217 0.6336 0.2122 0.103 Uiso 1 1 calc R
C34 C -0.2852(3) 0.7442(3) 0.0733(4) 0.0784(11) Uani 1 1 d .
H34A H -0.1892 0.7693 0.1080 0.118 Uiso 1 1 calc R
H34B H -0.3100 0.7925 0.1166 0.118 Uiso 1 1 calc R
H34C H -0.3112 0.7508 -0.0021 0.118 Uiso 1 1 calc R
C40 C -0.1005(3) 0.8919(3) 0.4564(3) 0.0698(9) Uani 1 1 d .
H40 H -0.1703 0.8167 0.4262 0.084 Uiso 1 1 calc R
C41 C -0.0860(3) 0.9621(4) 0.3910(3) 0.0762(10) Uani 1 1 d .
H41 H -0.1459 0.9356 0.3152 0.091 Uiso 1 1 calc R
C42 C 0.0140(4) 1.0699(4) 0.4339(3) 0.0758(9) Uani 1 1 d .
H42 H 0.0240 1.1187 0.3881 0.091 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'
Ca Ca 0.2262 0.3064 '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
N1 Ca1 N2 81.69(6) . .
N1 Ca1 C30 120.52(7) . .
N2 Ca1 C30 128.66(7) . .
N1 Ca1 C30 118.89(7) . 2_565
N2 Ca1 C30 121.74(7) . 2_565
C30 Ca1 C30 89.24(7) . 2_565
N1 Ca1 C31 102.86(6) . 2_565
N2 Ca1 C31 102.58(7) . 2_565
C30 Ca1 C31 114.27(7) . 2_565
C30 Ca1 C31 25.03(6) 2_565 2_565
N1 Ca1 C6 24.11(6) . .
N2 Ca1 C6 104.12(6) . .
C30 Ca1 C6 98.82(6) . .
C30 Ca1 C6 112.18(7) 2_565 .
C31 Ca1 C6 105.99(6) 2_565 .
N1 Ca1 C18 104.32(6) . .
N2 Ca1 C18 23.76(6) . .
C30 Ca1 C18 109.21(7) . .
C30 Ca1 C18 114.54(7) 2_565 .
C31 Ca1 C18 104.06(7) 2_565 .
C6 Ca1 C18 124.92(6) . .
N1 Ca1 Ca1 134.11(5) . 2_565
N2 Ca1 Ca1 143.89(5) . 2_565
C30 Ca1 Ca1 44.97(5) . 2_565
C30 Ca1 Ca1 44.27(5) 2_565 2_565
C31 Ca1 Ca1 69.30(5) 2_565 2_565
C6 Ca1 Ca1 111.95(4) . 2_565
C18 Ca1 Ca1 121.54(4) . 2_565
C2 N1 C6 118.97(16) . .
C2 N1 Ca1 126.47(14) . .
C6 N1 Ca1 114.55(12) . .
C4 N2 C18 118.12(19) . .
C4 N2 Ca1 125.92(14) . .
C18 N2 Ca1 115.90(14) . .
C33 N3 C32 112.0(2) . .
C33 N3 C34 112.8(3) . .
C32 N3 C34 111.9(2) . .
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 124.16(18) . .
N1 C2 C1 119.1(2) . .
C3 C2 C1 116.75(19) . .
C2 C3 C4 131.31(19) . .
C2 C3 H3 114.3 . .
C4 C3 H3 114.3 . .
N2 C4 C3 124.9(2) . .
N2 C4 C5 119.7(2) . .
C3 C4 C5 115.4(2) . .
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 . .
C11 C6 C7 120.6(2) . .
C11 C6 N1 121.23(19) . .
C7 C6 N1 118.0(2) . .
C11 C6 Ca1 106.77(13) . .
C7 C6 Ca1 114.67(14) . .
N1 C6 Ca1 41.34(9) . .
C8 C7 C6 118.2(2) . .
C8 C7 C12 119.8(2) . .
C6 C7 C12 122.0(2) . .
C9 C8 C7 121.8(2) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 119.3(2) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C11 C10 C9 120.8(2) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C6 119.2(2) . .
C10 C11 C15 118.6(2) . .
C6 C11 C15 122.2(2) . .
C7 C12 C14 110.8(2) . .
C7 C12 C13 111.8(2) . .
C14 C12 C13 108.9(3) . .
C7 C12 H12 108.4 . .
C14 C12 H12 108.4 . .
C13 C12 H12 108.4 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 C16 112.0(2) . .
C11 C15 C17 111.0(2) . .
C16 C15 C17 110.4(2) . .
C11 C15 H15 107.8 . .
C16 C15 H15 107.8 . .
C17 C15 H15 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 120.8(2) . .
C23 C18 N2 120.1(2) . .
C19 C18 N2 119.0(2) . .
C23 C18 Ca1 107.73(16) . .
C19 C18 Ca1 114.41(16) . .
N2 C18 Ca1 40.34(10) . .
C20 C19 C18 117.9(3) . .
C20 C19 C24 120.3(2) . .
C18 C19 C24 121.7(2) . .
C21 C20 C19 121.6(3) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 119.9(2) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 121.0(3) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C18 118.6(2) . .
C22 C23 C27 119.3(2) . .
C18 C23 C27 122.1(2) . .
C25 C24 C19 111.2(3) . .
C25 C24 C26 108.6(3) . .
C19 C24 C26 113.0(3) . .
C25 C24 H24 108.0 . .
C19 C24 H24 108.0 . .
C26 C24 H24 108.0 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 C28 113.3(2) . .
C23 C27 C29 111.7(2) . .
C28 C27 C29 109.7(2) . .
C23 C27 H27 107.3 . .
C28 C27 H27 107.3 . .
C29 C27 H27 107.3 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 Ca1 176.33(19) . .
C31 C30 Ca1 92.86(16) . 2_565
Ca1 C30 Ca1 90.76(7) . 2_565
C30 C31 C32 178.7(2) . .
C30 C31 Ca1 62.10(14) . 2_565
C32 C31 Ca1 119.14(15) . 2_565
N3 C32 C31 116.5(2) . .
N3 C32 H32A 108.2 . .
C31 C32 H32A 108.2 . .
N3 C32 H32B 108.2 . .
C31 C32 H32B 108.2 . .
H32A C32 H32B 107.3 . .
N3 C33 H33A 109.5 . .
N3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C41 C40 C42 120.0(3) . 2_576
C41 C40 H40 120.0 . .
C42 C40 H40 120.0 2_576 .
C42 C41 C40 120.3(3) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C40 119.7(3) . 2_576
C41 C42 H42 120.1 . .
C40 C42 H42 120.1 2_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N1 2.3196(17) .
Ca1 N2 2.3228(19) .
Ca1 C30 2.505(2) .
Ca1 C30 2.536(2) 2_565
Ca1 C31 2.866(2) 2_565
Ca1 C6 3.194(2) .
Ca1 C18 3.228(2) .
Ca1 Ca1 3.5887(8) 2_565
N1 C2 1.339(3) .
N1 C6 1.435(3) .
N2 C4 1.332(3) .
N2 C18 1.446(3) .
N3 C33 1.431(4) .
N3 C32 1.449(3) .
N3 C34 1.461(4) .
C1 C2 1.516(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.390(3) .
C3 C4 1.404(3) .
C3 H3 0.9500 .
C4 C5 1.516(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C11 1.403(3) .
C6 C7 1.419(3) .
C7 C8 1.393(3) .
C7 C12 1.507(4) .
C8 C9 1.379(4) .
C8 H8 0.9500 .
C9 C10 1.405(4) .
C9 H9 0.9500 .
C10 C11 1.388(3) .
C10 H10 0.9500 .
C11 C15 1.522(3) .
C12 C14 1.509(4) .
C12 C13 1.543(4) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.523(4) .
C15 C17 1.548(3) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.399(3) .
C18 C19 1.416(4) .
C19 C20 1.393(4) .
C19 C24 1.509(4) .
C20 C21 1.377(4) .
C20 H20 0.9500 .
C21 C22 1.380(4) .
C21 H21 0.9500 .
C22 C23 1.397(3) .
C22 H22 0.9500 .
C23 C27 1.515(4) .
C24 C25 1.490(5) .
C24 C26 1.543(5) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.525(4) .
C27 C29 1.528(4) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.214(3) .
C30 Ca1 2.536(2) 2_565
C31 C32 1.504(3) .
C31 Ca1 2.866(2) 2_565
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C40 C41 1.363(5) .
C40 C42 1.374(5) 2_576
C40 H40 0.9500 .
C41 C42 1.362(5) .
C41 H41 0.9500 .
C42 C40 1.374(5) 2_576
C42 H42 0.9500 .
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_4
N2 Ca1 N1 C2 21.32(17) . .
C30 Ca1 N1 C2 151.61(17) . .
C30 Ca1 N1 C2 -100.46(18) 2_565 .
C31 Ca1 N1 C2 -79.77(18) 2_565 .
C6 Ca1 N1 C2 179.8(3) . .
C18 Ca1 N1 C2 28.62(19) . .
Ca1 Ca1 N1 C2 -153.30(15) 2_565 .
N2 Ca1 N1 C6 -158.45(15) . .
C30 Ca1 N1 C6 -28.15(17) . .
C30 Ca1 N1 C6 79.78(16) 2_565 .
C31 Ca1 N1 C6 100.46(15) 2_565 .
C18 Ca1 N1 C6 -151.15(14) . .
Ca1 Ca1 N1 C6 26.94(17) 2_565 .
N1 Ca1 N2 C4 -20.55(18) . .
C30 Ca1 N2 C4 -143.26(17) . .
C30 Ca1 N2 C4 98.39(19) 2_565 .
C31 Ca1 N2 C4 80.86(18) 2_565 .
C6 Ca1 N2 C4 -29.45(19) . .
C18 Ca1 N2 C4 177.2(3) . .
Ca1 Ca1 N2 C4 152.89(15) 2_565 .
N1 Ca1 N2 C18 162.21(16) . .
C30 Ca1 N2 C18 39.50(18) . .
C30 Ca1 N2 C18 -78.85(17) 2_565 .
C31 Ca1 N2 C18 -96.38(16) 2_565 .
C6 Ca1 N2 C18 153.31(15) . .
Ca1 Ca1 N2 C18 -24.4(2) 2_565 .
C6 N1 C2 C3 168.1(2) . .
Ca1 N1 C2 C3 -11.7(3) . .
C6 N1 C2 C1 -10.7(3) . .
Ca1 N1 C2 C1 169.58(16) . .
N1 C2 C3 C4 -11.5(4) . .
C1 C2 C3 C4 167.3(2) . .
C18 N2 C4 C3 -172.5(2) . .
Ca1 N2 C4 C3 10.4(3) . .
C18 N2 C4 C5 5.4(3) . .
Ca1 N2 C4 C5 -171.76(19) . .
C2 C3 C4 N2 12.2(4) . .
C2 C3 C4 C5 -165.7(3) . .
C2 N1 C6 C11 100.5(2) . .
Ca1 N1 C6 C11 -79.7(2) . .
C2 N1 C6 C7 -83.4(2) . .
Ca1 N1 C6 C7 96.35(18) . .
C2 N1 C6 Ca1 -179.8(3) . .
N1 Ca1 C6 C11 118.5(2) . .
N2 Ca1 C6 C11 140.53(14) . .
C30 Ca1 C6 C11 -85.77(15) . .
C30 Ca1 C6 C11 7.02(16) 2_565 .
C31 Ca1 C6 C11 32.73(15) 2_565 .
C18 Ca1 C6 C11 153.28(13) . .
Ca1 Ca1 C6 C11 -40.96(14) 2_565 .
N1 Ca1 C6 C7 -105.1(2) . .
N2 Ca1 C6 C7 -83.11(16) . .
C30 Ca1 C6 C7 50.59(17) . .
C30 Ca1 C6 C7 143.38(16) 2_565 .
C31 Ca1 C6 C7 169.09(15) 2_565 .
C18 Ca1 C6 C7 -70.36(17) . .
Ca1 Ca1 C6 C7 95.40(16) 2_565 .
N2 Ca1 C6 N1 22.02(16) . .
C30 Ca1 C6 N1 155.72(15) . .
C30 Ca1 C6 N1 -111.49(15) 2_565 .
C31 Ca1 C6 N1 -85.78(15) 2_565 .
C18 Ca1 C6 N1 34.77(16) . .
Ca1 Ca1 C6 N1 -159.47(14) 2_565 .
C11 C6 C7 C8 -2.2(3) . .
N1 C6 C7 C8 -178.30(19) . .
Ca1 C6 C7 C8 -132.05(18) . .
C11 C6 C7 C12 176.5(2) . .
N1 C6 C7 C12 0.4(3) . .
Ca1 C6 C7 C12 46.6(2) . .
C6 C7 C8 C9 0.1(3) . .
C12 C7 C8 C9 -178.6(2) . .
C7 C8 C9 C10 1.2(4) . .
C8 C9 C10 C11 -0.4(4) . .
C9 C10 C11 C6 -1.6(3) . .
C9 C10 C11 C15 178.0(2) . .
C7 C6 C11 C10 2.9(3) . .
N1 C6 C11 C10 178.89(19) . .
Ca1 C6 C11 C10 136.14(18) . .
C7 C6 C11 C15 -176.61(19) . .
N1 C6 C11 C15 -0.6(3) . .
Ca1 C6 C11 C15 -43.4(2) . .
C8 C7 C12 C14 61.0(3) . .
C6 C7 C12 C14 -117.6(3) . .
C8 C7 C12 C13 -60.7(3) . .
C6 C7 C12 C13 120.6(3) . .
C10 C11 C15 C16 -54.3(3) . .
C6 C11 C15 C16 125.2(2) . .
C10 C11 C15 C17 69.6(3) . .
C6 C11 C15 C17 -110.9(3) . .
C4 N2 C18 C23 -95.5(3) . .
Ca1 N2 C18 C23 82.0(2) . .
C4 N2 C18 C19 88.1(3) . .
Ca1 N2 C18 C19 -94.5(2) . .
C4 N2 C18 Ca1 -177.5(3) . .
N1 Ca1 C18 C23 -134.11(14) . .
N2 Ca1 C18 C23 -115.9(2) . .
C30 Ca1 C18 C23 95.80(15) . .
C30 Ca1 C18 C23 -2.45(16) 2_565 .
C31 Ca1 C18 C23 -26.61(16) 2_565 .
C6 Ca1 C18 C23 -148.02(14) . .
Ca1 Ca1 C18 C23 47.50(16) 2_565 .
N1 Ca1 C18 C19 88.51(17) . .
N2 Ca1 C18 C19 106.7(2) . .
C30 Ca1 C18 C19 -41.58(18) . .
C30 Ca1 C18 C19 -139.83(17) 2_565 .
C31 Ca1 C18 C19 -163.99(17) 2_565 .
C6 Ca1 C18 C19 74.60(18) . .
Ca1 Ca1 C18 C19 -89.88(17) 2_565 .
N1 Ca1 C18 N2 -18.18(17) . .
C30 Ca1 C18 N2 -148.27(15) . .
C30 Ca1 C18 N2 113.48(16) 2_565 .
C31 Ca1 C18 N2 89.32(16) 2_565 .
C6 Ca1 C18 N2 -32.09(17) . .
Ca1 Ca1 C18 N2 163.43(14) 2_565 .
C23 C18 C19 C20 2.8(4) . .
N2 C18 C19 C20 179.2(2) . .
Ca1 C18 C19 C20 134.1(2) . .
C23 C18 C19 C24 -174.2(2) . .
N2 C18 C19 C24 2.3(4) . .
Ca1 C18 C19 C24 -42.8(3) . .
C18 C19 C20 C21 0.1(4) . .
C24 C19 C20 C21 177.1(3) . .
C19 C20 C21 C22 -1.7(5) . .
C20 C21 C22 C23 0.3(5) . .
C21 C22 C23 C18 2.5(4) . .
C21 C22 C23 C27 -177.5(3) . .
C19 C18 C23 C22 -4.0(4) . .
N2 C18 C23 C22 179.6(2) . .
Ca1 C18 C23 C22 -138.1(2) . .
C19 C18 C23 C27 175.9(2) . .
N2 C18 C23 C27 -0.5(3) . .
Ca1 C18 C23 C27 41.8(2) . .
C20 C19 C24 C25 -66.9(4) . .
C18 C19 C24 C25 110.0(3) . .
C20 C19 C24 C26 55.4(4) . .
C18 C19 C24 C26 -127.7(4) . .
C22 C23 C27 C28 -67.8(3) . .
C18 C23 C27 C28 112.2(3) . .
C22 C23 C27 C29 56.7(3) . .
C18 C23 C27 C29 -123.3(2) . .
N1 Ca1 C30 C31 -65(3) . .
N2 Ca1 C30 C31 40(3) . .
C30 Ca1 C30 C31 171(3) 2_565 .
C31 Ca1 C30 C31 171(3) 2_565 .
C6 Ca1 C30 C31 -77(3) . .
C18 Ca1 C30 C31 55(3) . .
Ca1 Ca1 C30 C31 171(3) 2_565 .
N1 Ca1 C30 Ca1 123.58(7) . 2_565
N2 Ca1 C30 Ca1 -131.54(8) . 2_565
C30 Ca1 C30 Ca1 0.0 2_565 2_565
C31 Ca1 C30 Ca1 0.27(9) 2_565 2_565
C6 Ca1 C30 Ca1 112.33(7) . 2_565
C18 Ca1 C30 Ca1 -115.80(7) . 2_565
Ca1 C30 C31 C32 19(15) . .
Ca1 C30 C31 C32 -170(100) 2_565 .
Ca1 C30 C31 Ca1 -171(3) . 2_565
C33 N3 C32 C31 -63.8(3) . .
C34 N3 C32 C31 63.9(3) . .
C30 C31 C32 N3 -19(13) . .
Ca1 C31 C32 N3 170.42(17) 2_565 .
C42 C40 C41 C42 0.1(6) 2_576 .
C40 C41 C42 C40 -0.1(6) . 2_576
