#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:04:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179438 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/35/4333512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333512
loop_
_publ_author_name
'Che, Yuliang'
'Yang, Hua'
'Wang, Zhimin'
'Jin, Hongxiao'
'Liu, Ziyang'
'Lu, Chunxin'
'Zuo, Tianming'
'Dorn, Harry C.'
'Beavers, Christine M.'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Isolation and Structural Characterization of Two Very Large, and Largely
 Empty, Endohedral Fullerenes: Tm@C3v-C94and Ca@C3v-C94
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6004
_journal_page_last               6010
_journal_paper_doi               10.1021/ic900322d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         ' C94 Ca, C36 H44 N4 Ni, 2(C7 H8)'
_chemical_formula_sum            'C144 H60 Ca N4 Ni'
_chemical_formula_weight         1944.75
_chemical_name_common            Ca@C94.NiOEP.2toluene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 96.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.740(5)
_cell_length_b                   15.106(3)
_cell_length_c                   21.320(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.7
_cell_volume                     8232(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL v. 5.1 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       ω
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56378
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         12968
_refine_ls_number_restraints     2006
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0824
_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)+(0.1415P)²+27.2454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                10427
_reflns_number_total             12968
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic900322dsup1.cif
_cod_data_source_block           mn1872
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4333512
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'
'-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
Ca1 Ca 0.27169(9) 0.5000 0.69602(8) 0.0710(7) Uani 0.641(3) 2 d SPU . 1
C1_1 C 0.3930(3) 0.2425(4) 0.8545(4) 0.075(2) Uani 0.641(3) 1 d PU . 1
C2_1 C 0.4342(3) 0.2909(6) 0.8242(4) 0.076(2) Uani 0.641(3) 1 d PU . 1
C3_1 C 0.4604(3) 0.3472(6) 0.8734(5) 0.0723(19) Uani 0.641(3) 1 d PU . 1
C4_1 C 0.4375(3) 0.3406(6) 0.9297(4) 0.078(2) Uani 0.641(3) 1 d PU . 1
C5_1 C 0.3977(4) 0.2740(6) 0.9169(5) 0.088(2) Uani 0.641(3) 1 d PU . 1
C6_1 C 0.3533(5) 0.2762(7) 0.9459(5) 0.098(3) Uani 0.641(3) 1 d PU . 1
C7_1 C 0.3005(4) 0.2567(6) 0.9106(5) 0.096(3) Uani 0.641(3) 1 d PU . 1
C8_1 C 0.2980(4) 0.2320(5) 0.8441(5) 0.089(3) Uani 0.641(3) 1 d PU . 1
C9_1 C 0.3443(4) 0.2218(4) 0.8170(4) 0.080(2) Uani 0.641(3) 1 d PU . 1
C10_1 C 0.3446(4) 0.2308(4) 0.7519(5) 0.083(2) Uani 0.641(3) 1 d PU . 1
C11_1 C 0.3866(3) 0.2800(6) 0.7233(5) 0.087(3) Uani 0.641(3) 1 d PU . 1
C12_1 C 0.4277(3) 0.3191(7) 0.7612(5) 0.089(2) Uani 0.641(3) 1 d PU . 1
C13_1 C 0.4448(2) 0.4015(7) 0.7454(4) 0.078(2) Uani 0.641(3) 1 d PU . 1
C14_1 C 0.4734(2) 0.4534(7) 0.7914(4) 0.083(2) Uani 0.641(3) 1 d PU . 1
C15_1 C 0.4805(3) 0.4263(6) 0.8588(4) 0.076(2) Uani 0.641(3) 1 d PU . 1
C16_1 C 0.4803(3) 0.5000 0.8980(5) 0.066(2) Uani 0.641(3) 2 d SPU . 1
C17_1 C 0.4534(3) 0.5000 0.9510(5) 0.062(2) Uani 0.641(3) 2 d SPU . 1
C18_1 C 0.4322(3) 0.4162(6) 0.9683(4) 0.077(2) Uani 0.641(3) 1 d PU . 1
C19_1 C 0.3858(4) 0.4165(7) 1.0030(3) 0.089(2) Uani 0.641(3) 1 d PU . 1
C20_1 C 0.3507(5) 0.3461(8) 0.9932(4) 0.099(3) Uani 0.641(3) 1 d PU . 1
C21_1 C 0.2919(6) 0.3596(10) 0.9906(6) 0.115(3) Uani 0.641(3) 1 d PU . 1
C22_1 C 0.2601(5) 0.3049(8) 0.9357(5) 0.099(3) Uani 0.641(3) 1 d PU . 1
C23_1 C 0.2167(5) 0.3287(8) 0.8986(5) 0.100(3) Uani 0.641(3) 1 d PU . 1
C24_1 C 0.2080(4) 0.2999(5) 0.8297(4) 0.080(2) Uani 0.641(3) 1 d PU . 1
C25_1 C 0.2481(3) 0.2541(5) 0.8056(5) 0.081(3) Uani 0.641(3) 1 d PU . 1
C26_1 C 0.2513(3) 0.2535(3) 0.7348(4) 0.0677(19) Uani 0.641(3) 1 d PU . 1
C27_1 C 0.2984(3) 0.2455(4) 0.7089(4) 0.072(2) Uani 0.641(3) 1 d PU . 1
C28_1 C 0.3113(3) 0.2944(5) 0.6564(4) 0.071(2) Uani 0.641(3) 1 d PU . 1
C29_1 C 0.3632(3) 0.3240(7) 0.6661(4) 0.083(2) Uani 0.641(3) 1 d PU . 1
C30_1 C 0.3788(3) 0.4081(7) 0.6511(3) 0.079(2) Uani 0.641(3) 1 d PU . 1
C31_1 C 0.4181(3) 0.4563(6) 0.6918(4) 0.085(2) Uani 0.641(3) 1 d PU . 1
C40_1 C 0.3621(6) 0.5000 1.0214(5) 0.084(3) Uani 0.641(3) 2 d SPU . 1
C41_1 C 0.3112(6) 0.5000 1.0254(4) 0.084(3) Uani 0.641(3) 2 d SPU . 1
C42_1 C 0.2714(5) 0.4291(9) 1.0023(5) 0.109(3) Uani 0.641(3) 1 d PU . 1
C43_1 C 0.2201(5) 0.4549(8) 0.9688(5) 0.105(3) Uani 0.641(3) 1 d PU . 1
C44_1 C 0.1921(4) 0.4098(8) 0.9200(6) 0.100(3) Uani 0.641(3) 1 d PU . 1
C45_1 C 0.1571(3) 0.4548(7) 0.8759(5) 0.095(3) Uani 0.641(3) 1 d PU . 1
C46_1 C 0.1445(3) 0.4232(7) 0.8125(5) 0.080(2) Uani 0.641(3) 1 d PU . 1
C47_1 C 0.1700(3) 0.3469(6) 0.7877(5) 0.078(2) Uani 0.641(3) 1 d PU . 1
C48_1 C 0.1711(2) 0.3452(5) 0.7245(4) 0.0656(17) Uani 0.641(3) 1 d PU . 1
C49_1 C 0.2109(3) 0.3000(4) 0.6972(3) 0.0603(16) Uani 0.641(3) 1 d PU . 1
C50_1 C 0.2204(3) 0.3435(4) 0.6411(3) 0.0548(16) Uani 0.641(3) 1 d PU . 1
C51_1 C 0.2703(3) 0.3471(5) 0.6217(3) 0.0638(17) Uani 0.641(3) 1 d PU . 1
C52_1 C 0.2870(3) 0.4231(6) 0.5948(3) 0.0726(19) Uani 0.641(3) 1 d PU . 1
C53_1 C 0.3393(4) 0.4500(8) 0.6106(3) 0.082(2) Uani 0.641(3) 1 d PU . 1
C70_1 C 0.1326(3) 0.5000 0.7744(7) 0.081(3) Uani 0.641(3) 2 d SPU . 1
C71_1 C 0.1393(3) 0.5000 0.7108(6) 0.064(2) Uani 0.641(3) 2 d SPU . 1
C72_1 C 0.1552(2) 0.4207(4) 0.6847(4) 0.0591(16) Uani 0.641(3) 1 d PU . 1
C73_1 C 0.1853(3) 0.4193(4) 0.6336(3) 0.0621(17) Uani 0.641(3) 1 d PU . 1
C74_1 C 0.2030(4) 0.5000 0.6064(4) 0.055(2) Uani 0.641(3) 2 d SPU . 1
C75_1 C 0.2514(5) 0.5000 0.5852(4) 0.068(3) Uani 0.641(3) 2 d SPU . 1
Ca2 Ca 0.3088(4) 0.5228(8) 0.6985(5) 0.126(3) Uiso 0.1796(15) 1 d PU . -2
C1_2 C 0.1912(2) 0.5946(5) 0.9335(3) 0.093(9) Uiso 0.1796(15) 1 d PGU . -2
C2_2 C 0.1750(2) 0.5011(5) 0.9256(3) 0.087(4) Uiso 0.359(3) 2 d SPGU . -2
C3_2 C 0.2094(2) 0.4505(5) 0.9730(2) 0.109(6) Uiso 0.1796(15) 1 d PGU . -2
C4_2 C 0.2465(3) 0.5070(5) 1.0072(2) 0.089(5) Uiso 0.1796(15) 1 d PGU . -2
C5_2 C 0.2331(2) 0.5923(5) 0.9830(2) 0.053(4) Uiso 0.1796(15) 1 d PGU . -2
C6_2 C 0.2721(3) 0.6541(5) 0.9819(2) 0.077(8) Uiso 0.1796(15) 1 d PGU . -2
C7_2 C 0.2726(3) 0.7150(4) 0.9257(3) 0.071(8) Uiso 0.1796(15) 1 d PGU . -2
C8_2 C 0.2316(2) 0.7090(4) 0.8732(3) 0.071(6) Uiso 0.1796(15) 1 d PGU . -2
C9_2 C 0.1903(2) 0.6506(4) 0.8785(3) 0.060(5) Uiso 0.1796(15) 1 d PGU . -2
C10_2 C 0.16025(17) 0.6155(4) 0.8240(3) 0.037(3) Uiso 0.1796(15) 1 d PGU . -2
C11_2 C 0.14461(14) 0.5244(5) 0.8193(3) 0.071(5) Uiso 0.1796(15) 1 d PGU . -2
C12_2 C 0.15806(16) 0.4625(5) 0.8680(3) 0.097(6) Uiso 0.1796(15) 1 d PGU . -2
C13_2 C 0.17606(17) 0.3752(4) 0.8535(3) 0.082(4) Uiso 0.1796(15) 1 d PGU . -2
C14_2 C 0.2027(2) 0.3289(4) 0.9003(3) 0.093(5) Uiso 0.1796(15) 1 d PGU . -2
C15_2 C 0.2245(2) 0.3670(5) 0.9634(2) 0.109(5) Uiso 0.1796(15) 1 d PGU . -2
C16_2 C 0.2704(3) 0.3310(5) 0.9829(2) 0.115(6) Uiso 0.1796(15) 1 d PGU . -2
C17_2 C 0.3099(3) 0.3829(5) 1.0112(2) 0.098(6) Uiso 0.1796(15) 1 d PGU . -2
C18_2 C 0.2999(3) 0.4736(5) 1.02615(18) 0.088(6) Uiso 0.1796(15) 1 d PGU . -2
C19_2 C 0.3373(3) 0.5418(5) 1.02861(18) 0.069(5) Uiso 0.1796(15) 1 d PGU . -2
C20_2 C 0.3262(3) 0.6280(5) 1.0104(2) 0.064(6) Uiso 0.1796(15) 1 d PGU . -2
C21_2 C 0.3585(3) 0.6904(4) 0.9702(3) 0.121(11) Uiso 0.1796(15) 1 d PGU . -2
C22_2 C 0.3230(3) 0.7375(4) 0.9189(3) 0.115(11) Uiso 0.1796(15) 1 d PGU . -2
C23_2 C 0.3376(2) 0.7570(3) 0.8608(3) 0.112(10) Uiso 0.1796(15) 1 d PGU . -2
C24_2 C 0.2968(2) 0.7602(3) 0.8019(3) 0.096(8) Uiso 0.1796(15) 1 d PGU . -2
C25_2 C 0.2474(2) 0.7349(3) 0.8129(3) 0.087(10) Uiso 0.1796(15) 1 d PGU . -2
C26_2 C 0.2085(2) 0.7022(4) 0.7551(3) 0.079(7) Uiso 0.1796(15) 1 d PGU . -2
C27_2 C 0.16937(18) 0.6439(4) 0.7624(3) 0.059(6) Uiso 0.1796(15) 1 d PGU . -2
C28_2 C 0.15549(15) 0.5725(4) 0.7187(3) 0.059(5) Uiso 0.1796(15) 1 d PGU . -2
C29_2 C 0.14482(13) 0.4947(4) 0.7525(3) 0.075(5) Uiso 0.1796(15) 1 d PGU . -2
C30_2 C 0.16262(14) 0.4127(4) 0.7388(3) 0.073(4) Uiso 0.1796(15) 1 d PGU . -2
C31_2 C 0.18232(16) 0.3483(4) 0.7868(3) 0.078(5) Uiso 0.1796(15) 1 d PGU . -2
C32_2 C 0.21593(19) 0.2889(3) 0.7755(3) 0.059(4) Uiso 0.1796(15) 1 d PGU . -2
C33_2 C 0.2500(2) 0.2447(3) 0.8287(3) 0.073(5) Uiso 0.1796(15) 1 d PGU . -2
C34_2 C 0.2403(2) 0.2627(4) 0.8878(3) 0.093(5) Uiso 0.1796(15) 1 d PGU . -2
C35_2 C 0.2813(3) 0.2668(4) 0.9444(3) 0.100(6) Uiso 0.1796(15) 1 d PGU . -2
C36_2 C 0.3289(3) 0.2396(4) 0.9330(3) 0.091(6) Uiso 0.1796(15) 1 d PGU . -2
C37_2 C 0.3725(3) 0.2845(4) 0.9650(3) 0.089(6) Uiso 0.1796(15) 1 d PGU . -2
C38_2 C 0.3634(3) 0.3614(5) 1.0049(2) 0.098(7) Uiso 0.1796(15) 1 d PGU . -2
C39_2 C 0.4041(2) 0.4238(5) 1.0062(2) 0.078(5) Uiso 0.1796(15) 1 d PGU . -2
C40_2 C 0.3912(2) 0.5161(5) 1.0202(2) 0.074(5) Uiso 0.1796(15) 1 d PGU . -2
C41_2 C 0.4207(2) 0.5794(5) 0.9957(2) 0.072(7) Uiso 0.1796(15) 1 d PGU . -2
C42_2 C 0.4025(2) 0.6666(5) 0.9623(3) 0.107(9) Uiso 0.1796(15) 1 d PGU . -2
C43_2 C 0.4202(2) 0.6973(4) 0.9042(3) 0.106(10) Uiso 0.1796(15) 1 d PGU . -2
C44_2 C 0.3936(2) 0.7397(4) 0.8536(3) 0.127(12) Uiso 0.1796(15) 1 d PGU . -2
C45_2 C 0.4067(2) 0.7314(4) 0.7902(3) 0.105(10) Uiso 0.1796(15) 1 d PGU . -2
C46_2 C 0.3683(2) 0.7415(3) 0.7367(3) 0.079(9) Uiso 0.1796(15) 1 d PGU . -2
C47_2 C 0.3129(2) 0.7539(3) 0.7417(3) 0.108(9) Uiso 0.1796(15) 1 d PGU . -2
C48_2 C 0.2806(2) 0.7281(3) 0.6902(3) 0.104(9) Uiso 0.1796(15) 1 d PGU . -2
C49_2 C 0.2290(2) 0.7022(3) 0.6961(3) 0.074(9) Uiso 0.1796(15) 1 d PGU . -2
C50_2 C 0.2124(2) 0.6357(4) 0.6493(2) 0.081(9) Uiso 0.1796(15) 1 d PGU . -2
C51_2 C 0.17990(18) 0.5684(4) 0.6612(2) 0.066(7) Uiso 0.1796(15) 1 d PGU . -2
C52_2 C 0.18715(18) 0.4851(4) 0.6390(2) 0.055(4) Uiso 0.1796(15) 1 d PGU . -2
C53_2 C 0.17952(16) 0.4115(4) 0.6770(2) 0.061(4) Uiso 0.1796(15) 1 d PGU . -2
C54_2 C 0.21805(19) 0.3435(4) 0.6641(2) 0.046(4) Uiso 0.1796(15) 1 d PGU . -2
C55_2 C 0.2358(2) 0.2835(3) 0.7143(3) 0.049(4) Uiso 0.1796(15) 1 d PGU . -2
C56_2 C 0.2836(2) 0.2496(3) 0.7060(3) 0.074(5) Uiso 0.1796(15) 1 d PGU . -2
C57_2 C 0.3196(2) 0.2153(3) 0.7607(3) 0.061(5) Uiso 0.1796(15) 1 d PGU . -2
C58_2 C 0.3010(2) 0.2101(3) 0.8201(3) 0.073(5) Uiso 0.1796(15) 1 d PGU . -2
C59_2 C 0.3403(3) 0.2092(3) 0.8703(3) 0.069(4) Uiso 0.1796(15) 1 d PGU . -2
C60_2 C 0.3951(2) 0.2346(4) 0.8653(3) 0.072(5) Uiso 0.1796(15) 1 d PGU . -2
C61_2 C 0.4113(2) 0.2777(4) 0.9233(3) 0.083(5) Uiso 0.1796(15) 1 d PGU . -2
C62_2 C 0.4476(2) 0.3442(5) 0.9232(3) 0.073(5) Uiso 0.1796(15) 1 d PGU . -2
C63_2 C 0.4453(2) 0.4177(5) 0.9705(3) 0.069(5) Uiso 0.1796(15) 1 d PGU . -2
C64_2 C 0.46988(17) 0.4938(5) 0.9329(3) 0.075(5) Uiso 0.1796(15) 1 d PGU . -2
C65_2 C 0.45749(19) 0.5696(5) 0.9439(3) 0.074(5) Uiso 0.1796(15) 1 d PGU . -2
C66_2 C 0.45838(19) 0.6299(5) 0.8914(3) 0.091(10) Uiso 0.1796(15) 1 d PGU . -2
C67_2 C 0.46490(16) 0.6138(4) 0.8297(3) 0.073(6) Uiso 0.1796(15) 1 d PGU . -2
C68_2 C 0.44251(19) 0.6682(4) 0.7782(3) 0.103(10) Uiso 0.1796(15) 1 d PGU . -2
C69_2 C 0.42966(19) 0.6332(4) 0.7162(3) 0.070(6) Uiso 0.1796(15) 1 d PGU . -2
C70_2 C 0.3867(2) 0.6862(4) 0.6898(3) 0.068(6) Uiso 0.1796(15) 1 d PGU . -2
C71_2 C 0.3516(2) 0.6525(4) 0.6418(3) 0.069(7) Uiso 0.1796(15) 1 d PGU . -2
C72_2 C 0.2989(2) 0.6780(4) 0.6391(2) 0.065(7) Uiso 0.1796(15) 1 d PGU . -2
C73_2 C 0.2568(2) 0.6220(4) 0.6144(2) 0.061(7) Uiso 0.1796(15) 1 d PGU . -2
C74_2 C 0.2660(2) 0.5342(4) 0.59160(18) 0.055(5) Uiso 0.1796(15) 1 d PGU . -2
C75_2 C 0.2314(2) 0.4704(4) 0.60090(19) 0.056(4) Uiso 0.1796(15) 1 d PGU . -2
C76_2 C 0.2477(2) 0.3781(4) 0.6188(2) 0.051(4) Uiso 0.1796(15) 1 d PGU . -2
C77_2 C 0.2995(2) 0.3572(4) 0.6211(2) 0.052(4) Uiso 0.1796(15) 1 d PGU . -2
C78_2 C 0.3171(2) 0.2872(3) 0.6646(2) 0.069(5) Uiso 0.1796(15) 1 d PGU . -2
C79_2 C 0.3701(2) 0.2894(4) 0.6952(3) 0.071(5) Uiso 0.1796(15) 1 d PGU . -2
C80_2 C 0.3721(2) 0.2414(3) 0.7531(3) 0.064(5) Uiso 0.1796(15) 1 d PGU . -2
C81_2 C 0.4095(2) 0.2635(4) 0.8051(3) 0.042(3) Uiso 0.1796(15) 1 d PGU . -2
C82_2 C 0.44280(17) 0.3360(4) 0.8025(3) 0.044(3) Uiso 0.1796(15) 1 d PGU . -2
C83_2 C 0.46441(16) 0.3764(4) 0.8615(3) 0.061(5) Uiso 0.1796(15) 1 d PGU . -2
C84_2 C 0.47816(14) 0.4635(5) 0.8669(3) 0.079(5) Uiso 0.1796(15) 1 d PGU . -2
C85_2 C 0.47272(13) 0.5184(5) 0.8156(3) 0.073(5) Uiso 0.1796(15) 1 d PGU . -2
C86_2 C 0.45428(14) 0.4822(4) 0.7492(3) 0.081(5) Uiso 0.1796(15) 1 d PGU . -2
C87_2 C 0.43416(17) 0.5398(4) 0.7011(3) 0.091(7) Uiso 0.1796(15) 1 d PGU . -2
C88_2 C 0.40257(19) 0.5127(4) 0.6493(2) 0.070(5) Uiso 0.1796(15) 1 d PGU . -2
C89_2 C 0.3612(2) 0.5680(4) 0.6182(2) 0.076(8) Uiso 0.1796(15) 1 d PGU . -2
C90_2 C 0.3203(2) 0.5097(4) 0.59311(19) 0.065(4) Uiso 0.1796(15) 1 d PGU . -2
C91_2 C 0.3352(2) 0.4190(4) 0.6082(2) 0.070(5) Uiso 0.1796(15) 1 d PGU . -2
C92_2 C 0.3866(2) 0.4239(4) 0.6433(2) 0.075(5) Uiso 0.1796(15) 1 d PGU . -2
C93_2 C 0.40262(19) 0.3595(4) 0.6901(3) 0.072(4) Uiso 0.1796(15) 1 d PGU . -2
C94_2 C 0.44032(15) 0.3942(4) 0.7483(3) 0.081(5) Uiso 0.1796(15) 1 d PGU . -2
Ni1 Ni 0.481944(14) 0.5000 0.576732(18) 0.01766(12) Uani 1 2 d S . .
N1 N 0.53826(10) 0.5000 0.64699(13) 0.0196(5) Uani 1 2 d SU . .
N2 N 0.48085(7) 0.37015(13) 0.57798(9) 0.0199(3) Uani 1 1 d U . .
N3 N 0.42430(10) 0.5000 0.50795(13) 0.0192(5) Uani 1 2 d SU . .
C95 C 0.60181(9) 0.45502(16) 0.72781(11) 0.0234(4) Uani 1 1 d U . .
C96 C 0.56242(8) 0.42803(14) 0.67748(10) 0.0204(4) Uani 1 1 d U . .
C97 C 0.55040(8) 0.34073(15) 0.66364(11) 0.0221(4) Uani 1 1 d U . .
H97 H 0.5700 0.2963 0.6874 0.026 Uiso 1 1 calc R . .
C98 C 0.51163(8) 0.31414(14) 0.61731(10) 0.0210(4) Uani 1 1 d U . .
C99 C 0.49818(9) 0.22231(15) 0.60452(11) 0.0237(4) Uani 1 1 d U . .
C100 C 0.45878(9) 0.22252(15) 0.55609(12) 0.0239(4) Uani 1 1 d U . .
C101 C 0.44857(8) 0.31446(14) 0.54018(11) 0.0206(4) Uani 1 1 d U . .
C102 C 0.41028(8) 0.34109(15) 0.49342(11) 0.0217(4) Uani 1 1 d U . .
H102 H 0.3908 0.2967 0.4694 0.026 Uiso 1 1 calc R . .
C103 C 0.39856(8) 0.42807(14) 0.47943(10) 0.0198(4) Uani 1 1 d U . .
C104 C 0.35577(8) 0.45497(15) 0.43308(10) 0.0218(4) Uani 1 1 d U . .
C105 C 0.63360(10) 0.39306(17) 0.77196(12) 0.0288(5) Uiso 1 1 d U . .
H10A H 0.6654 0.4243 0.7911 0.035 Uiso 1 1 calc R . .
H10B H 0.6450 0.3425 0.7474 0.035 Uiso 1 1 calc R . .
C106 C 0.60391(12) 0.3578(2) 0.82460(15) 0.0396(6) Uiso 1 1 d U . .
H10C H 0.6274 0.3214 0.8535 0.059 Uiso 1 1 calc R . .
H10D H 0.5743 0.3217 0.8062 0.059 Uiso 1 1 calc R . .
H10E H 0.5910 0.4075 0.8478 0.059 Uiso 1 1 calc R . .
C107 C 0.52300(11) 0.14509(16) 0.64089(13) 0.0306(5) Uani 1 1 d U . .
H10F H 0.5613 0.1542 0.6478 0.037 Uiso 1 1 calc R . .
H10G H 0.5162 0.0907 0.6153 0.037 Uiso 1 1 calc R . .
C108 C 0.50277(14) 0.1318(2) 0.70472(16) 0.0450(7) Uani 1 1 d U . .
H10H H 0.5202 0.0805 0.7261 0.068 Uiso 1 1 calc R . .
H10I H 0.4649 0.1214 0.6983 0.068 Uiso 1 1 calc R . .
H10J H 0.5102 0.1847 0.7308 0.068 Uiso 1 1 calc R . .
C109 C 0.42895(10) 0.14593(16) 0.52475(13) 0.0303(5) Uani 1 1 d U . .
H10K H 0.4493 0.0909 0.5341 0.036 Uiso 1 1 calc R . .
H10L H 0.4249 0.1549 0.4784 0.036 Uiso 1 1 calc R . .
C110 C 0.37436(12) 0.1348(2) 0.54679(17) 0.0411(6) Uani 1 1 d U . .
H11A H 0.3568 0.0835 0.5256 0.062 Uiso 1 1 calc R . .
H11B H 0.3535 0.1881 0.5361 0.062 Uiso 1 1 calc R . .
H11C H 0.3781 0.1256 0.5926 0.062 Uiso 1 1 calc R . .
C111 C 0.31725(9) 0.39354(17) 0.39767(11) 0.0261(4) Uani 1 1 d U . .
H11D H 0.3359 0.3405 0.3846 0.031 Uiso 1 1 calc R . .
H11E H 0.3008 0.4234 0.3590 0.031 Uiso 1 1 calc R . .
C112 C 0.27453(10) 0.3647(2) 0.43775(13) 0.0335(5) Uani 1 1 d U . .
H11F H 0.2486 0.3285 0.4120 0.050 Uiso 1 1 calc R . .
H11G H 0.2575 0.4172 0.4529 0.050 Uiso 1 1 calc R . .
H11H H 0.2903 0.3300 0.4739 0.050 Uiso 1 1 calc R . .
C113 C 0.12579(19) 0.5000 0.2142(2) 0.0300(9) Uani 0.40 1 d PDU A 1
H113 H 0.0943 0.5000 0.2334 0.036 Uiso 0.40 1 calc PR A 1
C114 C 0.12353(19) 0.5000 0.1482(2) 0.0345(10) Uani 0.40 1 d PDU A 1
H114 H 0.0907 0.5000 0.1227 0.041 Uiso 0.40 1 calc PR A 1
C115 C 0.1691(2) 0.5000 0.1206(2) 0.0376(10) Uani 0.40 1 d PDU A 1
H115 H 0.1677 0.5000 0.0759 0.045 Uiso 0.40 1 calc PR A 1
C116 C 0.2171(2) 0.5000 0.1576(3) 0.0403(12) Uani 0.40 1 d PDU A 1
H116 H 0.2486 0.5000 0.1383 0.048 Uiso 0.40 1 calc PR A 1
C117 C 0.21920(18) 0.5000 0.2226(2) 0.0336(9) Uani 0.40 1 d PDU A 1
H117 H 0.2522 0.5000 0.2479 0.040 Uiso 0.40 1 calc PR A 1
C118 C 0.17346(18) 0.5000 0.2516(2) 0.0282(8) Uani 0.40 1 d PDU A 1
C119 C 0.17670(17) 0.5000 0.3269(2) 0.0233(8) Uani 0.40 1 d PDU A 1
H11I H 0.2064 0.5364 0.3446 0.035 Uiso 0.40 1 calc PR A 1
H11J H 0.1815 0.4392 0.3426 0.035 Uiso 0.40 1 calc PR A 1
H11K H 0.1443 0.5244 0.3396 0.035 Uiso 0.40 1 calc PR A 1
C120 C 0.1368(7) 0.5000 0.1843(10) 0.045(4) Uiso 0.10 1 d PDU B 2
H120 H 0.1196 0.5000 0.1424 0.054 Uiso 0.10 1 calc PR B 2
C121 C 0.1079(8) 0.5000 0.2352(9) 0.044(4) Uiso 0.10 1 d PDU B 2
H121 H 0.0707 0.5000 0.2281 0.053 Uiso 0.10 1 calc PR B 2
C122 C 0.1324(7) 0.5000 0.2952(9) 0.046(4) Uiso 0.10 1 d PDU B 2
H122 H 0.1118 0.5000 0.3294 0.055 Uiso 0.10 1 calc PR B 2
C123 C 0.1849(6) 0.5000 0.3078(8) 0.022(4) Uiso 0.10 1 d PDU B 2
H123 H 0.2013 0.5000 0.3501 0.027 Uiso 0.10 1 calc PR B 2
C124 C 0.2149(8) 0.5000 0.2568(9) 0.049(4) Uiso 0.10 1 d PDU B 2
H124 H 0.2520 0.5000 0.2649 0.058 Uiso 0.10 1 calc PR B 2
C125 C 0.1912(8) 0.5000 0.1949(9) 0.051(4) Uiso 0.10 1 d PDU B 2
C126 C 0.2262(15) 0.5000 0.1391(15) 0.080(11) Uiso 0.10 1 d PDU B 2
H12A H 0.2336 0.5612 0.1276 0.119 Uiso 0.10 1 calc PR B 2
H12B H 0.2076 0.4697 0.1025 0.119 Uiso 0.10 1 calc PR B 2
H12C H 0.2592 0.4692 0.1524 0.119 Uiso 0.10 1 calc PR B 2
C127 C -0.0643(2) 0.5151(6) 0.0207(3) 0.040(3) Uani 0.50 1 d PU C -1
H127 H -0.0787 0.5532 -0.0123 0.048 Uiso 0.50 1 calc PR C -1
C128 C -0.0666(3) 0.4231(5) 0.0116(3) 0.0440(14) Uani 0.50 1 d PU C -1
H128 H -0.0822 0.3995 -0.0275 0.053 Uiso 0.50 1 calc PR C -1
C129 C -0.0457(3) 0.3652(6) 0.0608(4) 0.0496(17) Uani 0.50 1 d PU C -1
H129 H -0.0477 0.3028 0.0555 0.060 Uiso 0.50 1 calc PR C -1
C130 C -0.0228(3) 0.4011(7) 0.1159(4) 0.0566(19) Uani 0.50 1 d PU C -1
H130 H -0.0081 0.3630 0.1488 0.068 Uiso 0.50 1 calc PR C -1
C131 C -0.0203(2) 0.491(2) 0.1249(3) 0.052(4) Uani 0.50 1 d PU C -1
H131 H -0.0043 0.5137 0.1641 0.062 Uiso 0.50 1 calc PR C -1
C132 C -0.0411(2) 0.5518(5) 0.0774(3) 0.0459(15) Uani 0.50 1 d PU C -1
C133 C -0.0395(4) 0.6563(7) 0.0868(5) 0.055(2) Uani 0.50 1 d PU C -1
H13A H -0.0230 0.6704 0.1294 0.082 Uiso 0.50 1 calc PR C -1
H13B H -0.0753 0.6797 0.0813 0.082 Uiso 0.50 1 calc PR C -1
H133 H -0.0194 0.6832 0.0555 0.082 Uiso 0.50 1 calc PR C -1
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'
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
C75_1 Ca1 C74_1 33.2(4) . .
C75_1 Ca1 C52_1 35.1(3) . 6_565
C74_1 Ca1 C52_1 60.2(3) . 6_565
C75_1 Ca1 C52_1 35.1(3) . .
C74_1 Ca1 C52_1 60.2(3) . .
C52_1 Ca1 C52_1 54.8(4) 6_565 .
C75_1 Ca1 C73_1 56.1(3) . 6_565
C74_1 Ca1 C73_1 31.8(2) . 6_565
C52_1 Ca1 C73_1 65.1(3) 6_565 6_565
C52_1 Ca1 C73_1 89.4(3) . 6_565
C75_1 Ca1 C73_1 56.1(3) . .
C74_1 Ca1 C73_1 31.8(2) . .
C52_1 Ca1 C73_1 89.4(3) 6_565 .
C52_1 Ca1 C73_1 65.1(3) . .
C73_1 Ca1 C73_1 52.9(3) 6_565 .
C75_1 Ca1 C53_1 54.8(3) . .
C74_1 Ca1 C53_1 86.5(3) . .
C52_1 Ca1 C53_1 52.4(3) 6_565 .
C52_1 Ca1 C53_1 30.4(3) . .
C73_1 Ca1 C53_1 109.8(3) 6_565 .
C73_1 Ca1 C53_1 95.5(3) . .
C75_1 Ca1 C53_1 54.8(3) . 6_565
C74_1 Ca1 C53_1 86.5(3) . 6_565
C52_1 Ca1 C53_1 30.4(3) 6_565 6_565
C52_1 Ca1 C53_1 52.4(3) . 6_565
C73_1 Ca1 C53_1 95.5(3) 6_565 6_565
C73_1 Ca1 C53_1 109.8(3) . 6_565
C53_1 Ca1 C53_1 31.7(5) . 6_565
C75_1 Ca1 C51_1 56.38(17) . .
C74_1 Ca1 C51_1 66.27(19) . .
C52_1 Ca1 C51_1 83.6(3) 6_565 .
C52_1 Ca1 C51_1 29.4(3) . .
C73_1 Ca1 C51_1 97.9(2) 6_565 .
C73_1 Ca1 C51_1 53.3(2) . .
C53_1 Ca1 C51_1 50.9(3) . .
C53_1 Ca1 C51_1 79.6(3) 6_565 .
C75_1 Ca1 C51_1 56.38(17) . 6_565
C74_1 Ca1 C51_1 66.27(19) . 6_565
C52_1 Ca1 C51_1 29.4(3) 6_565 6_565
C52_1 Ca1 C51_1 83.6(3) . 6_565
C73_1 Ca1 C51_1 53.3(2) 6_565 6_565
C73_1 Ca1 C51_1 97.9(2) . 6_565
C53_1 Ca1 C51_1 79.6(3) . 6_565
C53_1 Ca1 C51_1 50.9(3) 6_565 6_565
C51_1 Ca1 C51_1 111.2(3) . 6_565
C75_1 Ca1 C50_1 63.71(19) . 6_565
C74_1 Ca1 C50_1 55.19(13) . 6_565
C52_1 Ca1 C50_1 52.1(3) 6_565 6_565
C52_1 Ca1 C50_1 98.0(3) . 6_565
C73_1 Ca1 C50_1 29.81(18) 6_565 6_565
C73_1 Ca1 C50_1 82.03(19) . 6_565
C53_1 Ca1 C50_1 104.5(3) . 6_565
C53_1 Ca1 C50_1 78.6(3) 6_565 6_565
C51_1 Ca1 C50_1 118.1(2) . 6_565
C51_1 Ca1 C50_1 28.4(2) 6_565 6_565
C75_1 Ca1 C50_1 63.7(2) . .
C74_1 Ca1 C50_1 55.19(13) . .
C52_1 Ca1 C50_1 98.0(3) 6_565 .
C52_1 Ca1 C50_1 52.1(3) . .
C73_1 Ca1 C50_1 82.02(19) 6_565 .
C73_1 Ca1 C50_1 29.81(18) . .
C53_1 Ca1 C50_1 78.6(3) . .
C53_1 Ca1 C50_1 104.5(3) 6_565 .
C51_1 Ca1 C50_1 28.4(2) . .
C51_1 Ca1 C50_1 118.1(2) 6_565 .
C50_1 Ca1 C50_1 109.9(3) 6_565 .
C5_1 C1_1 C9_1 124.8(9) . .
C5_1 C1_1 C2_1 104.9(7) . .
C9_1 C1_1 C2_1 118.9(8) . .
C12_1 C2_1 C3_1 120.4(9) . .
C12_1 C2_1 C1_1 123.5(8) . .
C3_1 C2_1 C1_1 105.6(8) . .
C15_1 C3_1 C4_1 118.1(9) . .
C15_1 C3_1 C2_1 120.6(9) . .
C4_1 C3_1 C2_1 111.6(8) . .
C3_1 C4_1 C18_1 121.0(9) . .
C3_1 C4_1 C5_1 104.4(8) . .
C18_1 C4_1 C5_1 123.9(10) . .
C6_1 C5_1 C1_1 117.1(10) . .
C6_1 C5_1 C4_1 120.8(10) . .
C1_1 C5_1 C4_1 113.3(10) . .
C5_1 C6_1 C20_1 116.1(10) . .
C5_1 C6_1 C7_1 121.6(10) . .
C20_1 C6_1 C7_1 112.0(11) . .
C22_1 C7_1 C8_1 123.0(9) . .
C22_1 C7_1 C6_1 111.6(11) . .
C8_1 C7_1 C6_1 118.1(11) . .
C9_1 C8_1 C7_1 119.2(8) . .
C9_1 C8_1 C25_1 121.7(9) . .
C7_1 C8_1 C25_1 114.7(11) . .
C8_1 C9_1 C10_1 120.5(7) . .
C8_1 C9_1 C1_1 118.6(9) . .
C10_1 C9_1 C1_1 115.0(10) . .
C9_1 C10_1 C27_1 123.3(10) . .
C9_1 C10_1 C11_1 122.9(7) . .
C27_1 C10_1 C11_1 104.2(8) . .
C12_1 C11_1 C29_1 120.4(11) . .
C12_1 C11_1 C10_1 120.7(9) . .
C29_1 C11_1 C10_1 108.8(8) . .
C13_1 C12_1 C11_1 119.1(10) . .
C13_1 C12_1 C2_1 120.3(9) . .
C11_1 C12_1 C2_1 115.2(11) . .
C12_1 C13_1 C14_1 119.5(9) . .
C12_1 C13_1 C31_1 123.5(8) . .
C14_1 C13_1 C31_1 112.3(10) . .
C13_1 C14_1 C14_1 124.1(6) . 6_565
C13_1 C14_1 C15_1 121.3(9) . .
C14_1 C14_1 C15_1 106.0(5) 6_565 .
C3_1 C15_1 C16_1 122.6(9) . .
C3_1 C15_1 C14_1 117.4(8) . .
C16_1 C15_1 C14_1 110.6(8) . .
C17_1 C16_1 C15_1 121.6(6) . 6_565
C17_1 C16_1 C15_1 121.6(6) . .
C15_1 C16_1 C15_1 106.1(11) 6_565 .
C16_1 C17_1 C18_1 116.5(6) . .
C16_1 C17_1 C18_1 116.5(6) . 6_565
C18_1 C17_1 C18_1 122.6(11) . 6_565
C4_1 C18_1 C17_1 119.4(9) . .
C4_1 C18_1 C19_1 115.4(9) . .
C17_1 C18_1 C19_1 118.5(9) . .
C20_1 C19_1 C40_1 114.3(11) . .
C20_1 C19_1 C18_1 118.1(10) . .
C40_1 C19_1 C18_1 121.3(10) . .
C19_1 C20_1 C6_1 124.8(10) . .
C19_1 C20_1 C21_1 121.8(12) . .
C6_1 C20_1 C21_1 101.3(11) . .
C42_1 C21_1 C20_1 124.3(16) . .
C42_1 C21_1 C22_1 113.8(15) . .
C20_1 C21_1 C22_1 112.6(12) . .
C23_1 C22_1 C7_1 120.6(12) . .
C23_1 C22_1 C21_1 128.4(14) . .
C7_1 C22_1 C21_1 102.0(11) . .
C22_1 C23_1 C44_1 113.4(12) . .
C22_1 C23_1 C24_1 120.7(13) . .
C44_1 C23_1 C24_1 121.1(10) . .
C25_1 C24_1 C47_1 119.8(9) . .
C25_1 C24_1 C23_1 117.8(9) . .
C47_1 C24_1 C23_1 118.2(10) . .
C24_1 C25_1 C8_1 122.8(10) . .
C24_1 C25_1 C26_1 119.9(7) . .
C8_1 C25_1 C26_1 113.8(9) . .
C27_1 C26_1 C49_1 115.6(8) . .
C27_1 C26_1 C25_1 123.0(6) . .
C49_1 C26_1 C25_1 115.8(8) . .
C26_1 C27_1 C28_1 124.3(6) . .
C26_1 C27_1 C10_1 117.1(8) . .
C28_1 C27_1 C10_1 109.6(9) . .
C29_1 C28_1 C27_1 111.0(8) . .
C29_1 C28_1 C51_1 121.5(9) . .
C27_1 C28_1 C51_1 117.8(7) . .
C30_1 C29_1 C28_1 123.8(8) . .
C30_1 C29_1 C11_1 120.8(8) . .
C28_1 C29_1 C11_1 105.7(10) . .
C29_1 C30_1 C53_1 110.3(9) . .
C29_1 C30_1 C31_1 121.6(9) . .
C53_1 C30_1 C31_1 123.1(10) . .
C31_1 C31_1 C30_1 120.1(6) 6_565 .
C31_1 C31_1 C13_1 123.3(5) 6_565 .
C30_1 C31_1 C13_1 113.7(9) . .
C41_1 C40_1 C19_1 117.5(7) . .
C41_1 C40_1 C19_1 117.5(7) . 6_565
C19_1 C40_1 C19_1 117.6(13) . 6_565
C40_1 C41_1 C42_1 127.8(7) . 6_565
C40_1 C41_1 C42_1 127.8(7) . .
C42_1 C41_1 C42_1 89.4(14) 6_565 .
C21_1 C42_1 C43_1 121.0(15) . .
C21_1 C42_1 C41_1 112.4(14) . .
C43_1 C42_1 C41_1 119.9(12) . .
C43_1 C43_1 C44_1 119.7(7) 6_565 .
C43_1 C43_1 C42_1 105.3(8) 6_565 .
C44_1 C43_1 C42_1 126.4(11) . .
C43_1 C44_1 C45_1 120.4(12) . .
C43_1 C44_1 C23_1 116.1(11) . .
C45_1 C44_1 C23_1 117.5(11) . .
C45_1 C45_1 C44_1 119.1(7) 6_565 .
C45_1 C45_1 C46_1 109.4(6) 6_565 .
C44_1 C45_1 C46_1 121.9(10) . .
C70_1 C46_1 C45_1 106.0(10) . .
C70_1 C46_1 C47_1 120.8(9) . .
C45_1 C46_1 C47_1 122.9(9) . .
C48_1 C47_1 C24_1 121.4(9) . .
C48_1 C47_1 C46_1 116.1(8) . .
C24_1 C47_1 C46_1 117.9(9) . .
C47_1 C48_1 C49_1 121.4(7) . .
C47_1 C48_1 C72_1 121.9(8) . .
C49_1 C48_1 C72_1 108.0(7) . .
C50_1 C49_1 C48_1 109.3(6) . .
C50_1 C49_1 C26_1 121.3(8) . .
C48_1 C49_1 C26_1 121.7(7) . .
C51_1 C50_1 C49_1 121.7(6) . .
C51_1 C50_1 C73_1 121.2(7) . .
C49_1 C50_1 C73_1 107.0(8) . .
C51_1 C50_1 Ca1 72.3(3) . .
C49_1 C50_1 Ca1 98.9(3) . .
C73_1 C50_1 Ca1 69.4(3) . .
C52_1 C51_1 C50_1 120.0(7) . .
C52_1 C51_1 C28_1 115.2(8) . .
C50_1 C51_1 C28_1 117.8(7) . .
C52_1 C51_1 Ca1 64.1(3) . .
C50_1 C51_1 Ca1 79.4(3) . .
C28_1 C51_1 Ca1 101.8(3) . .
C51_1 C52_1 C53_1 118.6(8) . .
C51_1 C52_1 C75_1 119.6(8) . .
C53_1 C52_1 C75_1 111.5(9) . .
C51_1 C52_1 Ca1 86.5(4) . .
C53_1 C52_1 Ca1 84.5(4) . .
C75_1 C52_1 Ca1 66.4(4) . .
C30_1 C53_1 C52_1 128.3(10) . .
C30_1 C53_1 C53_1 116.7(7) . 6_565
C52_1 C53_1 C53_1 106.7(6) . 6_565
C30_1 C53_1 Ca1 100.7(4) . .
C52_1 C53_1 Ca1 65.1(4) . .
C53_1 C53_1 Ca1 74.2(2) 6_565 .
C71_1 C70_1 C46_1 120.9(7) . 6_565
C71_1 C70_1 C46_1 120.9(7) . .
C46_1 C70_1 C46_1 108.6(12) 6_565 .
C70_1 C71_1 C72_1 117.6(5) . .
C70_1 C71_1 C72_1 117.6(6) . 6_565
C72_1 C71_1 C72_1 117.5(10) . 6_565
C71_1 C72_1 C73_1 122.1(7) . .
C71_1 C72_1 C48_1 121.1(8) . .
C73_1 C72_1 C48_1 107.2(6) . .
C71_1 C72_1 Ca1 88.0(4) . .
C73_1 C72_1 Ca1 58.0(3) . .
C48_1 C72_1 Ca1 93.0(3) . .
C72_1 C73_1 C74_1 121.7(6) . .
C72_1 C73_1 C50_1 108.6(6) . .
C74_1 C73_1 C50_1 119.1(8) . .
C72_1 C73_1 Ca1 96.1(3) . .
C74_1 C73_1 Ca1 62.9(3) . .
C50_1 C73_1 Ca1 80.8(3) . .
C75_1 C74_1 C73_1 118.2(5) . 6_565
C75_1 C74_1 C73_1 118.2(5) . .
C73_1 C74_1 C73_1 114.9(9) 6_565 .
C75_1 C74_1 Ca1 69.9(4) . .
C73_1 C74_1 Ca1 85.4(3) 6_565 .
C73_1 C74_1 Ca1 85.4(3) . .
C74_1 C75_1 C52_1 121.7(6) . 6_565
C74_1 C75_1 C52_1 121.7(6) . .
C52_1 C75_1 C52_1 103.5(10) 6_565 .
C74_1 C75_1 Ca1 76.9(5) . .
C52_1 C75_1 Ca1 78.5(4) 6_565 .
C52_1 C75_1 Ca1 78.5(4) . .
C90_2 Ca2 C89_2 35.22(15) . .
C90_2 Ca2 C74_2 35.44(15) . .
C89_2 Ca2 C74_2 62.6(3) . .
C90_2 Ca2 C73_2 59.4(2) . .
C89_2 Ca2 C73_2 68.3(3) . .
C74_2 Ca2 C73_2 33.28(14) . .
C90_2 Ca2 C71_2 60.3(3) . .
C89_2 Ca2 C71_2 32.18(15) . .
C74_2 Ca2 C71_2 71.3(3) . .
C73_2 Ca2 C71_2 57.1(2) . .
C90_2 Ca2 C91_2 33.29(15) . .
C89_2 Ca2 C91_2 55.5(2) . .
C74_2 Ca2 C91_2 58.8(2) . .
C73_2 Ca2 C91_2 89.7(3) . .
C71_2 Ca2 C91_2 87.1(3) . .
C90_2 Ca2 C72_2 68.2(3) . .
C89_2 Ca2 C72_2 56.0(2) . .
C74_2 Ca2 C72_2 58.8(2) . .
C73_2 Ca2 C72_2 31.50(14) . .
C71_2 Ca2 C72_2 30.86(14) . .
C91_2 Ca2 C72_2 101.3(3) . .
C90_2 Ca2 C88_2 53.5(2) . .
C89_2 Ca2 C88_2 31.84(14) . .
C74_2 Ca2 C88_2 88.1(3) . .
C73_2 Ca2 C88_2 100.0(4) . .
C71_2 Ca2 C88_2 55.1(2) . .
C91_2 Ca2 C88_2 51.3(2) . .
C72_2 Ca2 C88_2 84.6(3) . .
C90_2 Ca2 C75_2 54.4(2) . .
C89_2 Ca2 C75_2 87.8(3) . .
C74_2 Ca2 C75_2 28.44(13) . .
C73_2 Ca2 C75_2 52.3(2) . .
C71_2 Ca2 C75_2 99.7(3) . .
C91_2 Ca2 C75_2 60.9(2) . .
C72_2 Ca2 C75_2 82.9(3) . .
C88_2 Ca2 C75_2 106.2(3) . .
C90_2 Ca2 C92_2 51.6(2) . .
C89_2 Ca2 C92_2 51.4(2) . .
C74_2 Ca2 C92_2 85.0(3) . .
C73_2 Ca2 C92_2 110.4(4) . .
C71_2 Ca2 C92_2 81.3(3) . .
C91_2 Ca2 C92_2 30.12(12) . .
C72_2 Ca2 C92_2 107.3(4) . .
C88_2 Ca2 C92_2 28.94(11) . .
C75_2 Ca2 C92_2 91.0(3) . .
C90_2 Ca2 C77_2 53.4(2) . .
C89_2 Ca2 C77_2 82.0(3) . .
C74_2 Ca2 C77_2 62.7(3) . .
C73_2 Ca2 C77_2 95.8(3) . .
C71_2 Ca2 C77_2 112.5(4) . .
C91_2 Ca2 C77_2 27.05(12) . .
C72_2 Ca2 C77_2 118.5(4) . .
C88_2 Ca2 C77_2 76.1(3) . .
C75_2 Ca2 C77_2 49.8(2) . .
C92_2 Ca2 C77_2 49.52(19) . .
C90_2 Ca2 C76_2 61.2(3) . .
C89_2 Ca2 C76_2 95.8(3) . .
C74_2 Ca2 C76_2 52.1(2) . .
C73_2 Ca2 C76_2 80.8(3) . .
C71_2 Ca2 C76_2 119.5(4) . .
C91_2 Ca2 C76_2 48.2(2) . .
C72_2 Ca2 C76_2 110.4(4) . .
C88_2 Ca2 C76_2 99.5(3) . .
C75_2 Ca2 C76_2 28.85(12) . .
C92_2 Ca2 C76_2 74.9(3) . .
C77_2 Ca2 C76_2 25.89(10) . .
C5_2 C1_2 C9_2 123.8 . .
C5_2 C1_2 C2_2 104.0 . .
C9_2 C1_2 C2_2 119.3 . .
C12_2 C2_2 C1_2 124.0 . .
C12_2 C2_2 C3_2 119.3 . .
C1_2 C2_2 C3_2 106.2 . .
C15_2 C3_2 C4_2 117.1 . .
C15_2 C3_2 C2_2 123.0 . .
C4_2 C3_2 C2_2 110.7 . .
C5_2 C4_2 C3_2 103.9 . .
C5_2 C4_2 C18_2 126.2 . .
C3_2 C4_2 C18_2 118.9 . .
C6_2 C5_2 C4_2 118.5 . .
C6_2 C5_2 C1_2 117.7 . .
C4_2 C5_2 C1_2 115.1 . .
C5_2 C6_2 C20_2 117.3 . .
C5_2 C6_2 C7_2 120.1 . .
C20_2 C6_2 C7_2 112.6 . .
C22_2 C7_2 C8_2 123.3 . .
C22_2 C7_2 C6_2 109.5 . .
C8_2 C7_2 C6_2 120.0 . .
C9_2 C8_2 C25_2 122.6 . .
C9_2 C8_2 C7_2 118.1 . .
C25_2 C8_2 C7_2 114.4 . .
C8_2 C9_2 C10_2 121.1 . .
C8_2 C9_2 C1_2 119.7 . .
C10_2 C9_2 C1_2 113.7 . .
C9_2 C10_2 C27_2 120.5 . .
C9_2 C10_2 C11_2 122.4 . .
C27_2 C10_2 C11_2 107.5 . .
C12_2 C11_2 C10_2 122.8 . .
C12_2 C11_2 C29_2 118.4 . .
C10_2 C11_2 C29_2 108.8 . .
C2_2 C12_2 C11_2 113.5 . .
C2_2 C12_2 C13_2 120.0 . .
C11_2 C12_2 C13_2 120.3 . .
C14_2 C13_2 C12_2 117.8 . .
C14_2 C13_2 C31_2 117.4 . .
C12_2 C13_2 C31_2 121.5 . .
C13_2 C14_2 C34_2 121.4 . .
C13_2 C14_2 C15_2 124.7 . .
C34_2 C14_2 C15_2 104.1 . .
C16_2 C15_2 C3_2 127.1 . .
C16_2 C15_2 C14_2 110.4 . .
C3_2 C15_2 C14_2 114.2 . .
C15_2 C16_2 C35_2 110.7 . .
C15_2 C16_2 C17_2 119.6 . .
C35_2 C16_2 C17_2 119.6 . .
C16_2 C17_2 C18_2 120.0 . .
C16_2 C17_2 C38_2 120.0 . .
C18_2 C17_2 C38_2 115.8 . .
C19_2 C18_2 C17_2 124.5 . .
C19_2 C18_2 C4_2 111.8 . .
C17_2 C18_2 C4_2 116.8 . .
C20_2 C19_2 C18_2 124.2 . .
C20_2 C19_2 C40_2 112.4 . .
C18_2 C19_2 C40_2 117.0 . .
C19_2 C20_2 C6_2 120.9 . .
C19_2 C20_2 C21_2 127.8 . .
C6_2 C20_2 C21_2 98.4 . .
C42_2 C21_2 C22_2 122.0 . .
C42_2 C21_2 C20_2 117.2 . .
C22_2 C21_2 C20_2 111.1 . .
C7_2 C22_2 C23_2 121.1 . .
C7_2 C22_2 C21_2 107.8 . .
C23_2 C22_2 C21_2 123.1 . .
C22_2 C23_2 C44_2 115.3 . .
C22_2 C23_2 C24_2 120.8 . .
C44_2 C23_2 C24_2 119.7 . .
C25_2 C24_2 C47_2 121.2 . .
C25_2 C24_2 C23_2 114.0 . .
C47_2 C24_2 C23_2 120.0 . .
C24_2 C25_2 C8_2 126.1 . .
C24_2 C25_2 C26_2 117.9 . .
C8_2 C25_2 C26_2 113.1 . .
C27_2 C26_2 C49_2 117.3 . .
C27_2 C26_2 C25_2 121.6 . .
C49_2 C26_2 C25_2 115.3 . .
C26_2 C27_2 C10_2 120.3 . .
C26_2 C27_2 C28_2 122.7 . .
C10_2 C27_2 C28_2 108.3 . .
C29_2 C28_2 C27_2 109.8 . .
C29_2 C28_2 C51_2 121.5 . .
C27_2 C28_2 C51_2 118.8 . .
C30_2 C29_2 C28_2 123.6 . .
C30_2 C29_2 C11_2 121.0 . .
C28_2 C29_2 C11_2 104.9 . .
C29_2 C30_2 C53_2 110.7 . .
C29_2 C30_2 C31_2 123.6 . .
C53_2 C30_2 C31_2 121.1 . .
C32_2 C31_2 C30_2 121.3 . .
C32_2 C31_2 C13_2 120.9 . .
C30_2 C31_2 C13_2 114.5 . .
C31_2 C32_2 C55_2 121.3 . .
C31_2 C32_2 C33_2 120.9 . .
C55_2 C32_2 C33_2 114.5 . .
C34_2 C33_2 C58_2 117.8 . .
C34_2 C33_2 C32_2 117.4 . .
C58_2 C33_2 C32_2 121.5 . .
C33_2 C34_2 C14_2 121.4 . .
C33_2 C34_2 C35_2 124.7 . .
C14_2 C34_2 C35_2 104.1 . .
C16_2 C35_2 C36_2 127.1 . .
C16_2 C35_2 C34_2 110.4 . .
C36_2 C35_2 C34_2 114.2 . .
C35_2 C36_2 C37_2 117.1 . .
C35_2 C36_2 C59_2 123.0 . .
C37_2 C36_2 C59_2 110.7 . .
C61_2 C37_2 C36_2 103.9 . .
C61_2 C37_2 C38_2 126.2 . .
C36_2 C37_2 C38_2 118.9 . .
C39_2 C38_2 C17_2 124.5 . .
C39_2 C38_2 C37_2 111.8 . .
C17_2 C38_2 C37_2 116.8 . .
C63_2 C39_2 C38_2 124.2 . .
C63_2 C39_2 C40_2 112.4 . .
C38_2 C39_2 C40_2 117.0 . .
C41_2 C40_2 C19_2 116.0 . .
C41_2 C40_2 C39_2 116.0 . .
C19_2 C40_2 C39_2 120.8 . .
C40_2 C41_2 C42_2 128.5 . .
C40_2 C41_2 C65_2 128.5 . .
C42_2 C41_2 C65_2 86.0 . .
C21_2 C42_2 C43_2 114.5 . .
C21_2 C42_2 C41_2 115.1 . .
C43_2 C42_2 C41_2 124.1 . .
C44_2 C43_2 C42_2 130.3 . .
C44_2 C43_2 C66_2 117.7 . .
C42_2 C43_2 C66_2 102.9 . .
C43_2 C44_2 C45_2 123.4 . .
C43_2 C44_2 C23_2 113.7 . .
C45_2 C44_2 C23_2 116.7 . .
C68_2 C45_2 C46_2 110.1 . .
C68_2 C45_2 C44_2 118.2 . .
C46_2 C45_2 C44_2 121.7 . .
C45_2 C46_2 C70_2 104.0 . .
C45_2 C46_2 C47_2 123.2 . .
C70_2 C46_2 C47_2 122.4 . .
C48_2 C47_2 C24_2 123.0 . .
C48_2 C47_2 C46_2 114.7 . .
C24_2 C47_2 C46_2 118.4 . .
C47_2 C48_2 C49_2 120.2 . .
C47_2 C48_2 C72_2 122.4 . .
C49_2 C48_2 C72_2 108.5 . .
C47_2 C48_2 Ca2 96.9(2) . .
C49_2 C48_2 Ca2 86.3(2) . .
C72_2 C48_2 Ca2 56.03(18) . .
C48_2 C49_2 C26_2 122.2 . .
C48_2 C49_2 C50_2 109.7 . .
C26_2 C49_2 C50_2 120.2 . .
C51_2 C50_2 C49_2 122.0 . .
C51_2 C50_2 C73_2 121.8 . .
C49_2 C50_2 C73_2 105.6 . .
C51_2 C50_2 Ca2 90.6(2) . .
C49_2 C50_2 Ca2 89.4(2) . .
C73_2 C50_2 Ca2 56.34(19) . .
C50_2 C51_2 C52_2 120.9 . .
C50_2 C51_2 C28_2 117.6 . .
C52_2 C51_2 C28_2 115.2 . .
C51_2 C52_2 C53_2 119.8 . .
C51_2 C52_2 C75_2 118.0 . .
C53_2 C52_2 C75_2 111.4 . .
C52_2 C53_2 C30_2 126.8 . .
C52_2 C53_2 C54_2 107.5 . .
C30_2 C53_2 C54_2 117.6 . .
C76_2 C54_2 C55_2 126.7 . .
C76_2 C54_2 C53_2 107.5 . .
C55_2 C54_2 C53_2 117.6 . .
C56_2 C55_2 C54_2 110.7 . .
C56_2 C55_2 C32_2 123.6 . .
C54_2 C55_2 C32_2 121.1 . .
C55_2 C56_2 C78_2 123.5 . .
C55_2 C56_2 C57_2 121.1 . .
C78_2 C56_2 C57_2 104.9 . .
C58_2 C57_2 C80_2 122.9 . .
C58_2 C57_2 C56_2 118.4 . .
C80_2 C57_2 C56_2 108.8 . .
C59_2 C58_2 C57_2 113.5 . .
C59_2 C58_2 C33_2 120.0 . .
C57_2 C58_2 C33_2 120.3 . .
C58_2 C59_2 C60_2 124.0 . .
C58_2 C59_2 C36_2 119.3 . .
C60_2 C59_2 C36_2 106.2 . .
C61_2 C60_2 C81_2 123.8 . .
C61_2 C60_2 C59_2 104.0 . .
C81_2 C60_2 C59_2 119.3 . .
C62_2 C61_2 C37_2 118.5 . .
C62_2 C61_2 C60_2 117.7 . .
C37_2 C61_2 C60_2 115.1 . .
C61_2 C62_2 C63_2 117.3 . .
C61_2 C62_2 C83_2 120.1 . .
C63_2 C62_2 C83_2 112.6 . .
C39_2 C63_2 C62_2 120.9 . .
C39_2 C63_2 C64_2 127.8 . .
C62_2 C63_2 C64_2 98.4 . .
C65_2 C64_2 C84_2 122.0 . .
C65_2 C64_2 C63_2 117.2 . .
C84_2 C64_2 C63_2 111.1 . .
C64_2 C65_2 C66_2 114.5 . .
C64_2 C65_2 C41_2 115.1 . .
C66_2 C65_2 C41_2 124.1 . .
C67_2 C66_2 C65_2 130.3 . .
C67_2 C66_2 C43_2 117.7 . .
C65_2 C66_2 C43_2 102.9 . .
C66_2 C67_2 C68_2 123.4 . .
C66_2 C67_2 C85_2 113.7 . .
C68_2 C67_2 C85_2 116.7 . .
C45_2 C68_2 C69_2 110.1 . .
C45_2 C68_2 C67_2 118.2 . .
C69_2 C68_2 C67_2 121.7 . .
C68_2 C69_2 C70_2 104.0 . .
C68_2 C69_2 C87_2 123.2 . .
C70_2 C69_2 C87_2 122.4 . .
C71_2 C70_2 C46_2 119.7 . .
C71_2 C70_2 C69_2 119.7 . .
C46_2 C70_2 C69_2 111.0 . .
C71_2 C70_2 Ca2 53.05(19) . .
C46_2 C70_2 Ca2 98.6(2) . .
C69_2 C70_2 Ca2 90.4(2) . .
C70_2 C71_2 C72_2 118.2 . .
C70_2 C71_2 C89_2 118.2 . .
C72_2 C71_2 C89_2 116.4 . .
C70_2 C71_2 Ca2 102.0(2) . .
C72_2 C71_2 Ca2 76.5(2) . .
C89_2 C71_2 Ca2 65.5(2) . .
C71_2 C72_2 C73_2 122.8 . .
C71_2 C72_2 C48_2 120.7 . .
C73_2 C72_2 C48_2 106.6 . .
C71_2 C72_2 Ca2 72.6(2) . .
C73_2 C72_2 Ca2 71.3(3) . .
C48_2 C72_2 Ca2 97.1(2) . .
C72_2 C73_2 C74_2 121.4 . .
C72_2 C73_2 C50_2 109.7 . .
C74_2 C73_2 C50_2 118.5 . .
C72_2 C73_2 Ca2 77.2(3) . .
C74_2 C73_2 Ca2 66.9(3) . .
C50_2 C73_2 Ca2 95.9(2) . .
C75_2 C74_2 C90_2 118.1 . .
C75_2 C74_2 C73_2 118.1 . .
C90_2 C74_2 C73_2 115.3 . .
C75_2 C74_2 Ca2 92.6(3) . .
C90_2 C74_2 Ca2 68.2(3) . .
C73_2 C74_2 Ca2 79.8(3) . .
C74_2 C75_2 C76_2 122.4 . .
C74_2 C75_2 C52_2 122.4 . .
C76_2 C75_2 C52_2 102.1 . .
C74_2 C75_2 Ca2 58.9(2) . .
C76_2 C75_2 Ca2 85.4(3) . .
C52_2 C75_2 Ca2 94.3(2) . .
C77_2 C76_2 C54_2 119.8 . .
C77_2 C76_2 C75_2 118.0 . .
C54_2 C76_2 C75_2 111.4 . .
C77_2 C76_2 Ca2 73.2(2) . .
C54_2 C76_2 Ca2 99.7(2) . .
C75_2 C76_2 Ca2 65.7(2) . .
C91_2 C77_2 C76_2 120.9 . .
C91_2 C77_2 C78_2 117.6 . .
C76_2 C77_2 C78_2 115.2 . .
C91_2 C77_2 Ca2 61.7(2) . .
C76_2 C77_2 Ca2 80.9(2) . .
C78_2 C77_2 Ca2 105.1(2) . .
C56_2 C78_2 C79_2 109.8 . .
C56_2 C78_2 C77_2 121.5 . .
C79_2 C78_2 C77_2 118.8 . .
C93_2 C79_2 C80_2 120.3 . .
C93_2 C79_2 C78_2 122.7 . .
C80_2 C79_2 C78_2 108.3 . .
C81_2 C80_2 C79_2 120.5 . .
C81_2 C80_2 C57_2 122.4 . .
C79_2 C80_2 C57_2 107.5 . .
C82_2 C81_2 C80_2 121.1 . .
C82_2 C81_2 C60_2 119.7 . .
C80_2 C81_2 C60_2 113.7 . .
C81_2 C82_2 C94_2 122.6 . .
C81_2 C82_2 C83_2 118.1 . .
C94_2 C82_2 C83_2 114.4 . .
C84_2 C83_2 C82_2 123.3 . .
C84_2 C83_2 C62_2 109.5 . .
C82_2 C83_2 C62_2 120.0 . .
C83_2 C84_2 C85_2 121.1 . .
C83_2 C84_2 C64_2 107.8 . .
C85_2 C84_2 C64_2 123.2 . .
C84_2 C85_2 C67_2 115.3 . .
C84_2 C85_2 C86_2 120.8 . .
C67_2 C85_2 C86_2 119.7 . .
C94_2 C86_2 C87_2 121.2 . .
C94_2 C86_2 C85_2 114.0 . .
C87_2 C86_2 C85_2 120.0 . .
C88_2 C87_2 C86_2 123.0 . .
C88_2 C87_2 C69_2 114.7 . .
C86_2 C87_2 C69_2 118.4 . .
C88_2 C87_2 Ca2 57.31(19) . .
C86_2 C87_2 Ca2 104.3(2) . .
C69_2 C87_2 Ca2 88.6(2) . .
C87_2 C88_2 C92_2 120.2 . .
C87_2 C88_2 C89_2 122.4 . .
C92_2 C88_2 C89_2 108.5 . .
C87_2 C88_2 Ca2 98.2(2) . .
C92_2 C88_2 Ca2 80.0(3) . .
C89_2 C88_2 Ca2 60.8(2) . .
C71_2 C89_2 C90_2 122.8 . .
C71_2 C89_2 C88_2 120.7 . .
C90_2 C89_2 C88_2 106.6 . .
C71_2 C89_2 Ca2 82.3(3) . .
C90_2 C89_2 Ca2 68.9(3) . .
C88_2 C89_2 Ca2 87.4(3) . .
C89_2 C90_2 C74_2 121.4 . .
C89_2 C90_2 C91_2 109.7 . .
C74_2 C90_2 C91_2 118.5 . .
C89_2 C90_2 Ca2 75.9(3) . .
C74_2 C90_2 Ca2 76.4(3) . .
C91_2 C90_2 Ca2 85.7(3) . .
C77_2 C91_2 C92_2 122.0 . .
C77_2 C91_2 C90_2 121.8 . .
C92_2 C91_2 C90_2 105.6 . .
C77_2 C91_2 Ca2 91.3(3) . .
C92_2 C91_2 Ca2 83.7(2) . .
C90_2 C91_2 Ca2 61.0(2) . .
C88_2 C92_2 C93_2 122.2 . .
C88_2 C92_2 C91_2 109.7 . .
C93_2 C92_2 C91_2 120.2 . .
C88_2 C92_2 Ca2 71.1(3) . .
C93_2 C92_2 Ca2 103.2(2) . .
C91_2 C92_2 Ca2 66.2(2) . .
C79_2 C93_2 C92_2 117.3 . .
C79_2 C93_2 C94_2 121.6 . .
C92_2 C93_2 C94_2 115.3 . .
C86_2 C94_2 C82_2 126.1 . .
C86_2 C94_2 C93_2 117.9 . .
C82_2 C94_2 C93_2 113.1 . .
N1 Ni1 N3 178.57(11) . .
N1 Ni1 N2 90.01(5) . 6_565
N3 Ni1 N2 89.96(5) . 6_565
N1 Ni1 N2 90.01(5) . .
N3 Ni1 N2 89.96(5) . .
N2 Ni1 N2 177.61(11) 6_565 .
C96 N1 C96 104.3(3) . 6_565
C96 N1 Ni1 127.85(13) . .
C96 N1 Ni1 127.85(13) 6_565 .
C101 N2 C98 104.24(19) . .
C101 N2 Ni1 127.78(15) . .
C98 N2 Ni1 127.97(15) . .
C103 N3 C103 104.3(2) 6_565 .
C103 N3 Ni1 127.83(12) 6_565 .
C103 N3 Ni1 127.83(12) . .
C95 C95 C96 106.38(13) 6_565 .
C95 C95 C105 128.61(13) 6_565 .
C96 C95 C105 124.9(2) . .
N1 C96 C97 125.2(2) . .
N1 C96 C95 111.5(2) . .
C97 C96 C95 123.3(2) . .
C96 C97 C98 123.9(2) . .
C96 C97 H97 118.1 . .
C98 C97 H97 118.1 . .
N2 C98 C97 125.0(2) . .
N2 C98 C99 111.52(19) . .
C97 C98 C99 123.4(2) . .
C100 C99 C98 106.33(19) . .
C100 C99 C107 128.9(2) . .
C98 C99 C107 124.7(2) . .
C99 C100 C101 106.20(19) . .
C99 C100 C109 129.3(2) . .
C101 C100 C109 124.5(2) . .
N2 C101 C102 125.3(2) . .
N2 C101 C100 111.70(19) . .
C102 C101 C100 123.0(2) . .
C103 C102 C101 123.9(2) . .
C103 C102 H102 118.1 . .
C101 C102 H102 118.1 . .
C102 C103 N3 125.3(2) . .
C102 C103 C104 123.1(2) . .
N3 C103 C104 111.57(19) . .
C104 C104 C103 106.30(12) 6_565 .
C104 C104 C111 128.34(13) 6_565 .
C103 C104 C111 125.1(2) . .
C95 C105 C106 113.3(2) . .
C95 C105 H10A 108.9 . .
C106 C105 H10A 108.9 . .
C95 C105 H10B 108.9 . .
C106 C105 H10B 108.9 . .
H10A C105 H10B 107.7 . .
C105 C106 H10C 109.5 . .
C105 C106 H10D 109.5 . .
H10C C106 H10D 109.5 . .
C105 C106 H10E 109.5 . .
H10C C106 H10E 109.5 . .
H10D C106 H10E 109.5 . .
C99 C107 C108 113.2(2) . .
C99 C107 H10F 108.9 . .
C108 C107 H10F 108.9 . .
C99 C107 H10G 108.9 . .
C108 C107 H10G 108.9 . .
H10F C107 H10G 107.8 . .
C107 C108 H10H 109.5 . .
C107 C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C107 C108 H10J 109.5 . .
H10H C108 H10J 109.5 . .
H10I C108 H10J 109.5 . .
C100 C109 C110 112.6(2) . .
C100 C109 H10K 109.1 . .
C110 C109 H10K 109.1 . .
C100 C109 H10L 109.1 . .
C110 C109 H10L 109.1 . .
H10K C109 H10L 107.8 . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C104 C111 C112 111.8(2) . .
C104 C111 H11D 109.3 . .
C112 C111 H11D 109.3 . .
C104 C111 H11E 109.3 . .
C112 C111 H11E 109.3 . .
H11D C111 H11E 107.9 . .
C111 C112 H11F 109.5 . .
C111 C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C111 C112 H11H 109.5 . .
H11F C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C118 C113 C114 120.6(4) . .
C118 C113 H113 119.7 . .
C114 C113 H113 119.7 . .
C115 C114 C113 119.6(5) . .
C115 C114 H114 120.2 . .
C113 C114 H114 120.2 . .
C114 C115 C116 120.4(5) . .
C114 C115 H115 119.8 . .
C116 C115 H115 119.8 . .
C117 C116 C115 119.8(5) . .
C117 C116 H116 120.1 . .
C115 C116 H116 120.1 . .
C116 C117 C118 120.7(5) . .
C116 C117 H117 119.6 . .
C118 C117 H117 119.6 . .
C113 C118 C117 118.9(4) . .
C113 C118 C119 121.2(4) . .
C117 C118 C119 119.9(4) . .
C121 C120 C125 119.7(18) . .
C121 C120 H120 120.1 . .
C125 C120 H120 120.1 . .
C122 C121 C120 120.3(18) . .
C122 C121 H121 119.9 . .
C120 C121 H121 119.9 . .
C123 C122 C121 122.1(17) . .
C123 C122 H122 119.0 . .
C121 C122 H122 119.0 . .
C122 C123 C124 118.5(16) . .
C122 C123 H123 120.8 . .
C124 C123 H123 120.8 . .
C125 C124 C123 121.0(17) . .
C125 C124 H124 119.5 . .
C123 C124 H124 119.5 . .
C124 C125 C120 118.4(16) . .
C124 C125 C126 120(2) . .
C120 C125 C126 122(2) . .
C125 C126 H12A 109.5 . .
C125 C126 H12B 109.5 . .
H12A C126 H12B 109.5 . .
C125 C126 H12C 109.5 . .
H12A C126 H12C 109.5 . .
H12B C126 H12C 109.5 . .
C132 C127 C128 121.3(7) . .
C132 C127 H127 119.3 . .
C128 C127 H127 119.3 . .
C127 C128 C129 120.0(7) . .
C127 C128 H128 120.0 . .
C129 C128 H128 120.0 . .
C130 C129 C128 118.6(8) . .
C130 C129 H129 120.7 . .
C128 C129 H129 120.7 . .
C129 C130 C131 121.5(8) . .
C129 C130 H130 119.3 . .
C131 C130 H130 119.3 . .
C130 C131 C132 122.0(10) . .
C130 C131 H131 119.0 . .
C132 C131 H131 119.0 . .
C127 C132 C131 116.6(12) . .
C127 C132 C133 120.2(8) . .
C131 C132 C133 123.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 C75_1 2.358(8) .
Ca1 C74_1 2.445(7) .
Ca1 C52_1 2.521(6) 6_565
Ca1 C52_1 2.522(6) .
Ca1 C73_1 2.738(5) 6_565
Ca1 C73_1 2.738(5) .
Ca1 C53_1 2.768(7) .
Ca1 C53_1 2.768(7) 6_565
Ca1 C51_1 2.798(6) .
Ca1 C51_1 2.798(6) 6_565
Ca1 C50_1 2.888(5) 6_565
Ca1 C50_1 2.888(5) .
C1_1 C5_1 1.404(13) .
C1_1 C9_1 1.439(10) .
C1_1 C2_1 1.495(13) .
C2_1 C12_1 1.400(14) .
C2_1 C3_1 1.453(12) .
C3_1 C15_1 1.352(13) .
C3_1 C4_1 1.404(14) .
C4_1 C18_1 1.424(12) .
C4_1 C5_1 1.440(13) .
C5_1 C6_1 1.361(15) .
C6_1 C20_1 1.467(18) .
C6_1 C7_1 1.503(15) .
C7_1 C22_1 1.425(18) .
C7_1 C8_1 1.460(16) .
C8_1 C9_1 1.392(15) .
C8_1 C25_1 1.477(11) .
C9_1 C10_1 1.396(13) .
C10_1 C27_1 1.432(10) .
C10_1 C11_1 1.498(16) .
C11_1 C12_1 1.387(13) .
C11_1 C29_1 1.455(14) .
C12_1 C13_1 1.376(15) .
C13_1 C14_1 1.397(13) .
C13_1 C31_1 1.508(13) .
C14_1 C14_1 1.41(2) 6_565
C14_1 C15_1 1.483(13) .
C15_1 C16_1 1.393(11) .
C16_1 C17_1 1.393(16) .
C16_1 C15_1 1.393(11) 6_565
C17_1 C18_1 1.443(11) .
C17_1 C18_1 1.443(11) 6_565
C18_1 C19_1 1.477(14) .
C19_1 C20_1 1.396(15) .
C19_1 C40_1 1.474(13) .
C20_1 C21_1 1.521(17) .
C21_1 C42_1 1.214(17) .
C21_1 C22_1 1.580(19) .
C22_1 C23_1 1.341(16) .
C23_1 C44_1 1.475(17) .
C23_1 C24_1 1.522(15) .
C24_1 C25_1 1.390(14) .
C24_1 C47_1 1.434(12) .
C25_1 C26_1 1.524(13) .
C26_1 C27_1 1.395(12) .
C26_1 C49_1 1.421(9) .
C27_1 C28_1 1.412(13) .
C28_1 C29_1 1.402(12) .
C28_1 C51_1 1.453(11) .
C29_1 C30_1 1.382(15) .
C30_1 C53_1 1.404(12) .
C30_1 C31_1 1.450(13) .
C31_1 C31_1 1.321(19) 6_565
C40_1 C41_1 1.32(2) .
C40_1 C19_1 1.474(13) 6_565
C41_1 C42_1 1.523(17) 6_565
C41_1 C42_1 1.523(17) .
C42_1 C43_1 1.477(17) .
C43_1 C43_1 1.36(2) 6_565
C43_1 C44_1 1.376(16) .
C44_1 C45_1 1.399(15) .
C45_1 C45_1 1.36(2) 6_565
C45_1 C46_1 1.435(14) .
C46_1 C70_1 1.428(12) .
C46_1 C47_1 1.457(13) .
C47_1 C48_1 1.351(12) .
C48_1 C49_1 1.412(12) .
C48_1 C72_1 1.451(10) .
C49_1 C50_1 1.412(11) .
C50_1 C51_1 1.395(11) .
C50_1 C73_1 1.454(9) .
C51_1 C52_1 1.375(12) .
C52_1 C53_1 1.408(13) .
C52_1 C75_1 1.478(11) .
C53_1 C53_1 1.51(2) 6_565
C70_1 C71_1 1.386(17) .
C70_1 C46_1 1.428(12) 6_565
C71_1 C72_1 1.401(9) .
C71_1 C72_1 1.401(9) 6_565
C72_1 C73_1 1.411(11) .
C73_1 C74_1 1.447(9) .
C74_1 C75_1 1.374(16) .
C74_1 C73_1 1.447(9) 6_565
C75_1 C52_1 1.478(11) 6_565
Ca2 C90_2 2.309(10) .
Ca2 C89_2 2.400(11) .
Ca2 C74_2 2.417(11) .
Ca2 C73_2 2.586(11) .
Ca2 C71_2 2.614(12) .
Ca2 C91_2 2.632(11) .
Ca2 C72_2 2.663(12) .
Ca2 C88_2 2.747(11) .
Ca2 C75_2 2.819(11) .
Ca2 C92_2 2.860(11) .
Ca2 C77_2 2.990(12) .
Ca2 C76_2 3.083(12) .
C1_2 C5_2 1.4174 .
C1_2 C9_2 1.4444 .
C1_2 C2_2 1.4760 .
C2_2 C12_2 1.3831 .
C2_2 C3_2 1.4768 .
C3_2 C15_2 1.3414 .
C3_2 C4_2 1.4174 .
C4_2 C5_2 1.4156 .
C4_2 C18_2 1.4745 .
C5_2 C6_2 1.3723 .
C6_2 C20_2 1.5056 .
C6_2 C7_2 1.5124 .
C7_2 C22_2 1.3640 .
C7_2 C8_2 1.4486 .
C8_2 C9_2 1.3960 .
C8_2 C25_2 1.4471 .
C9_2 C10_2 1.4196 .
C10_2 C27_2 1.4270 .
C10_2 C11_2 1.4341 .
C11_2 C12_2 1.4093 .
C11_2 C29_2 1.4941 .
C12_2 C13_2 1.4435 .
C13_2 C14_2 1.3410 .
C13_2 C31_2 1.5063 .
C14_2 C34_2 1.4375 .
C14_2 C15_2 1.5090 .
C15_2 C16_2 1.3217 .
C16_2 C35_2 1.3218 .
C16_2 C17_2 1.3661 .
C17_2 C18_2 1.4374 .
C17_2 C38_2 1.4374 .
C18_2 C19_2 1.4070 .
C19_2 C20_2 1.3788 .
C19_2 C40_2 1.4719 .
C20_2 C21_2 1.5767 .
C21_2 C42_2 1.2188 .
C21_2 C22_2 1.5176 .
C22_2 C23_2 1.3676 .
C23_2 C44_2 1.4917 .
C23_2 C24_2 1.5386 .
C24_2 C25_2 1.3764 .
C24_2 C47_2 1.3971 .
C25_2 C26_2 1.5729 .
C26_2 C27_2 1.3606 .
C26_2 C49_2 1.4192 .
C27_2 C28_2 1.4426 .
C28_2 C29_2 1.4227 .
C28_2 C51_2 1.4445 .
C29_2 C30_2 1.3640 .
C30_2 C53_2 1.4346 .
C30_2 C31_2 1.4585 .
C31_2 C32_2 1.2879 .
C32_2 C55_2 1.4586 .
C32_2 C33_2 1.5062 .
C33_2 C34_2 1.3412 .
C33_2 C58_2 1.4435 .
C34_2 C35_2 1.5089 .
C35_2 C36_2 1.3414 .
C36_2 C37_2 1.4174 .
C36_2 C59_2 1.4767 .
C37_2 C61_2 1.4156 .
C37_2 C38_2 1.4744 .
C38_2 C39_2 1.4069 .
C39_2 C63_2 1.3787 .
C39_2 C40_2 1.4719 .
C40_2 C41_2 1.3626 .
C41_2 C42_2 1.5439 .
C41_2 C65_2 1.5439 .
C42_2 C43_2 1.4455 .
C43_2 C44_2 1.3674 .
C43_2 C66_2 1.4619 .
C44_2 C45_2 1.4365 .
C45_2 C68_2 1.3724 .
C45_2 C46_2 1.4264 .
C46_2 C70_2 1.4265 .
C46_2 C47_2 1.4548 .
C47_2 C48_2 1.3556 .
C48_2 C49_2 1.4051 .
C48_2 C72_2 1.4504 .
C49_2 C50_2 1.4439 .
C50_2 C51_2 1.3601 .
C50_2 C73_2 1.4490 .
C51_2 C52_2 1.3635 .
C52_2 C53_2 1.4030 .
C52_2 C75_2 1.4923 .
C53_2 C54_2 1.4764 .
C54_2 C76_2 1.4032 .
C54_2 C55_2 1.4345 .
C55_2 C56_2 1.3640 .
C56_2 C78_2 1.4227 .
C56_2 C57_2 1.4941 .
C57_2 C58_2 1.4093 .
C57_2 C80_2 1.4340 .
C58_2 C59_2 1.3831 .
C59_2 C60_2 1.4761 .
C60_2 C61_2 1.4174 .
C60_2 C81_2 1.4443 .
C61_2 C62_2 1.3725 .
C62_2 C63_2 1.5056 .
C62_2 C83_2 1.5124 .
C63_2 C64_2 1.5768 .
C64_2 C65_2 1.2189 .
C64_2 C84_2 1.5177 .
C65_2 C66_2 1.4454 .
C66_2 C67_2 1.3673 .
C67_2 C68_2 1.4366 .
C67_2 C85_2 1.4917 .
C68_2 C69_2 1.4264 .
C69_2 C70_2 1.4265 .
C69_2 C87_2 1.4549 .
C70_2 C71_2 1.3796 .
C71_2 C72_2 1.4047 .
C71_2 C89_2 1.4047 .
C72_2 C73_2 1.4270 .
C73_2 C74_2 1.4419 .
C74_2 C75_2 1.3436 .
C74_2 C90_2 1.4419 .
C75_2 C76_2 1.4923 .
C76_2 C77_2 1.3635 .
C77_2 C91_2 1.3600 .
C77_2 C78_2 1.4446 .
C78_2 C79_2 1.4425 .
C79_2 C93_2 1.3607 .
C79_2 C80_2 1.4269 .
C80_2 C81_2 1.4196 .
C81_2 C82_2 1.3962 .
C82_2 C94_2 1.4470 .
C82_2 C83_2 1.4486 .
C83_2 C84_2 1.3640 .
C84_2 C85_2 1.3675 .
C85_2 C86_2 1.5385 .
C86_2 C94_2 1.3764 .
C86_2 C87_2 1.3972 .
C87_2 C88_2 1.3555 .
C88_2 C92_2 1.4050 .
C88_2 C89_2 1.4504 .
C89_2 C90_2 1.4270 .
C90_2 C91_2 1.4490 .
C91_2 C92_2 1.4440 .
C92_2 C93_2 1.4191 .
C93_2 C94_2 1.5730 .
Ni1 N1 1.958(3) .
Ni1 N3 1.959(3) .
Ni1 N2 1.962(2) 6_565
Ni1 N2 1.962(2) .
N1 C96 1.377(3) .
N1 C96 1.377(3) 6_565
N2 C101 1.375(3) .
N2 C98 1.375(3) .
N3 C103 1.376(3) 6_565
N3 C103 1.376(3) .
C95 C95 1.359(5) 6_565
C95 C96 1.446(3) .
C95 C105 1.500(3) .
C96 C97 1.379(3) .
C97 C98 1.378(3) .
C97 H97 0.9500 .
C98 C99 1.448(3) .
C99 C100 1.360(3) .
C99 C107 1.501(3) .
C100 C101 1.446(3) .
C100 C109 1.501(3) .
C101 C102 1.377(3) .
C102 C103 1.373(3) .
C102 H102 0.9500 .
C103 C104 1.449(3) .
C104 C104 1.360(5) 6_565
C104 C111 1.496(3) .
C105 C106 1.526(4) .
C105 H10A 0.9900 .
C105 H10B 0.9900 .
C106 H10C 0.9800 .
C106 H10D 0.9800 .
C106 H10E 0.9800 .
C107 C108 1.527(4) .
C107 H10F 0.9900 .
C107 H10G 0.9900 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C108 H10J 0.9800 .
C109 C110 1.543(4) .
C109 H10K 0.9900 .
C109 H10L 0.9900 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C112 1.533(4) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C113 C118 1.382(6) .
C113 C114 1.402(7) .
C113 H113 0.9500 .
C114 C115 1.374(7) .
C114 H114 0.9500 .
C115 C116 1.386(8) .
C115 H115 0.9500 .
C116 C117 1.382(8) .
C116 H116 0.9500 .
C117 C118 1.393(6) .
C117 H117 0.9500 .
C118 C119 1.596(6) .
C119 H11I 0.9800 .
C119 H11J 0.9800 .
C119 H11K 0.9800 .
C120 C121 1.387(19) .
C120 C125 1.392(18) .
C120 H120 0.9500 .
C121 C122 1.358(18) .
C121 H121 0.9500 .
C122 C123 1.348(18) .
C122 H122 0.9500 .
C123 C124 1.406(17) .
C123 H123 0.9500 .
C124 C125 1.387(17) .
C124 H124 0.9500 .
C125 C126 1.575(19) .
C126 H12A 0.9800 .
C126 H12B 0.9800 .
C126 H12C 0.9800 .
C127 C132 1.398(9) .
C127 C128 1.403(11) .
C127 H127 0.9500 .
C128 C129 1.423(13) .
C128 H128 0.9500 .
C129 C130 1.364(12) .
C129 H129 0.9500 .
C130 C131 1.38(4) .
C130 H130 0.9500 .
C131 C132 1.42(2) .
C131 H131 0.9500 .
C132 C133 1.592(12) .
C133 H13A 0.9800 .
C133 H13B 0.9800 .
C133 H133 0.9800 .
