#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:51:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/68/7046812.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_7046812
loop_
_publ_author_name
'de Bruin-Dickason, Caspar N'
'Boutland, Aaron J.'
'Dange, Deepak'
'Deacon, Glen B.'
'Jones, Cameron'
_publ_section_title
;
 Redox transmetallation approaches to the synthesis of extremely bulky
 amido-lanthanoid(ii) and -calcium(ii) complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9512
_journal_page_last               9520
_journal_paper_doi               10.1039/c8dt02138d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C64 H64 Ca N O2 Si'
_chemical_formula_weight         947.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-25 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.389(2)
_cell_length_b                   21.553(4)
_cell_length_c                   22.714(5)
_cell_measurement_reflns_used    12086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      1.30
_cell_volume                     5081.6(18)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45609
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0265(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0515
_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)+(0.0670P)²+2.5893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                9165
_reflns_number_total             12086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02138d2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7046810--7046818.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7046812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.20330(4) 0.294641(18) 0.228426(16) 0.02245(11) Uani 1 1 d .
Si1 Si 0.06734(5) 0.31014(2) 0.35250(2) 0.01928(12) Uani 1 1 d .
O1 O 0.35348(14) 0.34236(7) 0.16697(6) 0.0286(3) Uani 1 1 d .
N1 N 0.07319(14) 0.25504(7) 0.30052(6) 0.0192(3) Uani 1 1 d .
C1 C 0.00196(17) 0.20244(8) 0.28334(8) 0.0182(3) Uani 1 1 d .
O2 O 0.38415(13) 0.24061(7) 0.26886(6) 0.0282(3) Uani 1 1 d .
C2 C -0.02305(17) 0.19170(9) 0.22186(8) 0.0203(4) Uani 1 1 d .
C3 C -0.09825(18) 0.14115(9) 0.20266(8) 0.0228(4) Uani 1 1 d .
H3 H -0.1129 0.1350 0.1615 0.027 Uiso 1 1 calc R
C4 C -0.15233(18) 0.09957(9) 0.24125(8) 0.0223(4) Uani 1 1 d .
C5 C -0.12151(18) 0.10831(9) 0.30087(8) 0.0221(4) Uani 1 1 d .
H5 H -0.1544 0.0796 0.3282 0.026 Uiso 1 1 calc R
C6 C -0.04498(17) 0.15686(8) 0.32248(8) 0.0196(4) Uani 1 1 d .
C7 C -0.2405(2) 0.04654(9) 0.22153(9) 0.0273(4) Uani 1 1 d .
H7 H -0.3033 0.0403 0.2532 0.033 Uiso 1 1 calc R
C8 C -0.3189(2) 0.05978(11) 0.16478(10) 0.0362(5) Uani 1 1 d .
H8A H -0.2613 0.0618 0.1318 0.054 Uiso 1 1 calc R
H8B H -0.3639 0.0995 0.1684 0.054 Uiso 1 1 calc R
H8C H -0.3821 0.0266 0.1577 0.054 Uiso 1 1 calc R
C9 C -0.1660(3) -0.01325(10) 0.21635(11) 0.0402(5) Uani 1 1 d .
H9A H -0.2257 -0.0472 0.2063 0.060 Uiso 1 1 calc R
H9B H -0.1204 -0.0223 0.2540 0.060 Uiso 1 1 calc R
H9C H -0.1035 -0.0090 0.1854 0.060 Uiso 1 1 calc R
C10 C 0.02970(18) 0.23286(9) 0.17505(8) 0.0223(4) Uani 1 1 d .
C11 C -0.03236(18) 0.29179(9) 0.16410(8) 0.0224(4) Uani 1 1 d .
C12 C 0.0213(2) 0.34141(9) 0.13101(8) 0.0248(4) Uani 1 1 d .
H12 H 0.1003 0.3349 0.1124 0.030 Uiso 1 1 calc R
C13 C -0.0389(2) 0.39887(9) 0.12533(9) 0.0277(4) Uani 1 1 d .
H13 H -0.0009 0.4302 0.1022 0.033 Uiso 1 1 calc R
C14 C -0.1529(2) 0.41159(10) 0.15248(9) 0.0306(4) Uani 1 1 d .
H14 H -0.1934 0.4510 0.1484 0.037 Uiso 1 1 calc R
C15 C -0.2064(2) 0.36457(10) 0.18607(9) 0.0287(4) Uani 1 1 d .
H15 H -0.2840 0.3723 0.2055 0.034 Uiso 1 1 calc R
C16 C -0.14869(19) 0.30702(9) 0.19163(9) 0.0252(4) Uani 1 1 d .
H16 H -0.1884 0.2763 0.2148 0.030 Uiso 1 1 calc R
C17 C 0.12567(19) 0.20527(9) 0.13822(8) 0.0222(4) Uani 1 1 d .
C18 C 0.1462(2) 0.22193(9) 0.07878(8) 0.0246(4) Uani 1 1 d .
H18 H 0.0941 0.2535 0.0608 0.030 Uiso 1 1 calc R
C19 C 0.2392(2) 0.19383(10) 0.04633(9) 0.0286(4) Uani 1 1 d .
H19 H 0.2486 0.2062 0.0066 0.034 Uiso 1 1 calc R
C20 C 0.3195(2) 0.14791(10) 0.07023(9) 0.0298(4) Uani 1 1 d .
H20 H 0.3845 0.1295 0.0478 0.036 Uiso 1 1 calc R
C21 C 0.3015(2) 0.12990(10) 0.12798(9) 0.0283(4) Uani 1 1 d .
H21 H 0.3545 0.0984 0.1453 0.034 Uiso 1 1 calc R
C22 C 0.20706(19) 0.15734(9) 0.16075(8) 0.0253(4) Uani 1 1 d .
H22 H 0.1965 0.1434 0.1999 0.030 Uiso 1 1 calc R
C23 C -0.00549(17) 0.15769(9) 0.38825(8) 0.0198(4) Uani 1 1 d .
H23 H 0.0051 0.2021 0.4001 0.024 Uiso 1 1 calc R
C24 C 0.12419(17) 0.12567(9) 0.40078(8) 0.0204(4) Uani 1 1 d .
C25 C 0.16644(18) 0.07660(9) 0.36632(8) 0.0236(4) Uani 1 1 d .
H25 H 0.1158 0.0635 0.3328 0.028 Uiso 1 1 calc R
C26 C 0.28217(19) 0.04680(10) 0.38073(9) 0.0268(4) Uani 1 1 d .
H26 H 0.3094 0.0132 0.3571 0.032 Uiso 1 1 calc R
C27 C 0.35801(19) 0.06536(9) 0.42890(9) 0.0271(4) Uani 1 1 d .
H27 H 0.4376 0.0452 0.4380 0.033 Uiso 1 1 calc R
C28 C 0.31698(19) 0.11383(9) 0.46396(9) 0.0263(4) Uani 1 1 d .
H28 H 0.3682 0.1268 0.4973 0.032 Uiso 1 1 calc R
C29 C 0.20043(18) 0.14321(9) 0.44987(8) 0.0229(4) Uani 1 1 d .
H29 H 0.1723 0.1759 0.4742 0.027 Uiso 1 1 calc R
C30 C -0.10961(18) 0.12999(9) 0.42596(8) 0.0212(4) Uani 1 1 d .
C31 C -0.10232(19) 0.06992(9) 0.44842(9) 0.0257(4) Uani 1 1 d .
H31 H -0.0282 0.0454 0.4421 0.031 Uiso 1 1 calc R
C32 C -0.2026(2) 0.04529(10) 0.48009(9) 0.0297(4) Uani 1 1 d .
H32 H -0.1965 0.0041 0.4950 0.036 Uiso 1 1 calc R
C33 C -0.3106(2) 0.08051(11) 0.48991(9) 0.0306(5) Uani 1 1 d .
H33 H -0.3790 0.0637 0.5114 0.037 Uiso 1 1 calc R
C34 C -0.3187(2) 0.14075(10) 0.46820(9) 0.0301(4) Uani 1 1 d .
H34 H -0.3926 0.1652 0.4751 0.036 Uiso 1 1 calc R
C35 C -0.21916(19) 0.16526(10) 0.43653(8) 0.0253(4) Uani 1 1 d .
H35 H -0.2256 0.2065 0.4219 0.030 Uiso 1 1 calc R
C36 C 0.14355(18) 0.38228(9) 0.31872(8) 0.0218(4) Uani 1 1 d .
C37 C 0.06995(19) 0.41273(9) 0.27425(8) 0.0246(4) Uani 1 1 d .
H37 H -0.0066 0.3935 0.2588 0.030 Uiso 1 1 calc R
C38 C 0.1055(2) 0.47012(9) 0.25200(9) 0.0275(4) Uani 1 1 d .
H38 H 0.0529 0.4898 0.2223 0.033 Uiso 1 1 calc R
C39 C 0.2176(2) 0.49835(9) 0.27325(9) 0.0273(4) Uani 1 1 d .
H39 H 0.2423 0.5375 0.2581 0.033 Uiso 1 1 calc R
C40 C 0.2935(2) 0.46949(10) 0.31653(9) 0.0298(4) Uani 1 1 d .
H40 H 0.3709 0.4887 0.3309 0.036 Uiso 1 1 calc R
C41 C 0.2568(2) 0.41241(10) 0.33909(9) 0.0278(4) Uani 1 1 d .
H41 H 0.3097 0.3933 0.3690 0.033 Uiso 1 1 calc R
C42 C -0.09776(19) 0.33797(9) 0.37178(8) 0.0232(4) Uani 1 1 d .
C43 C -0.21118(19) 0.30857(10) 0.35192(9) 0.0276(4) Uani 1 1 d .
H43 H -0.2061 0.2733 0.3270 0.033 Uiso 1 1 calc R
C44 C -0.3318(2) 0.32978(11) 0.36781(10) 0.0355(5) Uani 1 1 d .
H44 H -0.4077 0.3089 0.3540 0.043 Uiso 1 1 calc R
C45 C -0.3406(2) 0.38134(11) 0.40385(10) 0.0372(5) Uani 1 1 d .
H45 H -0.4224 0.3953 0.4156 0.045 Uiso 1 1 calc R
C46 C -0.2303(2) 0.41234(11) 0.42267(9) 0.0351(5) Uani 1 1 d .
H46 H -0.2363 0.4484 0.4465 0.042 Uiso 1 1 calc R
C47 C -0.1103(2) 0.39098(9) 0.40693(9) 0.0283(4) Uani 1 1 d .
H47 H -0.0351 0.4127 0.4203 0.034 Uiso 1 1 calc R
C48 C 0.16130(19) 0.29886(9) 0.42506(8) 0.0224(4) Uani 1 1 d .
C49 C 0.2948(2) 0.29015(9) 0.42595(8) 0.0251(4) Uani 1 1 d .
H49 H 0.3367 0.2884 0.3896 0.030 Uiso 1 1 calc R
C50 C 0.3685(2) 0.28392(10) 0.47822(9) 0.0292(4) Uani 1 1 d .
H50 H 0.4592 0.2785 0.4773 0.035 Uiso 1 1 calc R
C51 C 0.1761(2) 0.29371(10) 0.53252(9) 0.0301(4) Uani 1 1 d .
H51 H 0.1347 0.2946 0.5690 0.036 Uiso 1 1 calc R
C52 C 0.3084(2) 0.28566(10) 0.53182(9) 0.0311(5) Uani 1 1 d .
H52 H 0.3578 0.2813 0.5677 0.037 Uiso 1 1 calc R
C53 C 0.1038(2) 0.30054(9) 0.47993(8) 0.0257(4) Uani 1 1 d .
H53 H 0.0133 0.3065 0.4812 0.031 Uiso 1 1 calc R
C54 C 0.3696(2) 0.18411(10) 0.30368(9) 0.0315(5) Uani 1 1 d .
H54A H 0.2865 0.1636 0.2934 0.038 Uiso 1 1 calc R
H54B H 0.3732 0.1938 0.3463 0.038 Uiso 1 1 calc R
C55 C 0.4815(2) 0.14283(11) 0.28820(11) 0.0372(5) Uani 1 1 d .
H55A H 0.5078 0.1154 0.3215 0.045 Uiso 1 1 calc R
H55B H 0.4598 0.1172 0.2530 0.045 Uiso 1 1 calc R
C56 C 0.5853(2) 0.18980(11) 0.27592(13) 0.0420(6) Uani 1 1 d .
H56A H 0.6266 0.2058 0.3129 0.050 Uiso 1 1 calc R
H56B H 0.6521 0.1718 0.2512 0.050 Uiso 1 1 calc R
C57 C 0.5107(2) 0.23976(11) 0.24355(11) 0.0370(5) Uani 1 1 d .
H57A H 0.5539 0.2804 0.2490 0.044 Uiso 1 1 calc R
H57B H 0.5030 0.2304 0.2009 0.044 Uiso 1 1 calc R
C58 C 0.3905(2) 0.32113(11) 0.10876(10) 0.0359(5) Uani 1 1 d .
H58A H 0.3204 0.3291 0.0788 0.043 Uiso 1 1 calc R
H58B H 0.4097 0.2761 0.1094 0.043 Uiso 1 1 calc R
C59 C 0.5078(2) 0.35759(11) 0.09539(10) 0.0371(5) Uani 1 1 d .
H59A H 0.5163 0.3624 0.0524 0.045 Uiso 1 1 calc R
H59B H 0.5867 0.3378 0.1126 0.045 Uiso 1 1 calc R
C60 C 0.4822(2) 0.41932(10) 0.12446(10) 0.0344(5) Uani 1 1 d .
H60A H 0.4250 0.4457 0.0991 0.041 Uiso 1 1 calc R
H60B H 0.5635 0.4419 0.1337 0.041 Uiso 1 1 calc R
C61 C 0.4171(2) 0.40046(10) 0.18017(10) 0.0349(5) Uani 1 1 d .
H61A H 0.4814 0.3954 0.2132 0.042 Uiso 1 1 calc R
H61B H 0.3537 0.4323 0.1912 0.042 Uiso 1 1 calc R
C62 C 0.4043(3) 0.45513(12) 0.50190(11) 0.0493(7) Uani 1 1 d .
H62 H 0.3390 0.4244 0.5032 0.059 Uiso 1 1 calc R
C63 C 0.3883(3) 0.50627(13) 0.46531(11) 0.0488(7) Uani 1 1 d .
H63 H 0.3115 0.5107 0.4415 0.059 Uiso 1 1 calc R
C64 C 0.4834(3) 0.55072(13) 0.46339(11) 0.0504(7) Uani 1 1 d .
H64 H 0.4719 0.5856 0.4381 0.061 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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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 O2 91.23(5) . .
N1 Ca1 O1 171.32(5) . .
O2 Ca1 O1 84.87(5) . .
N1 Ca1 C10 73.69(6) . .
O2 Ca1 C10 118.00(6) . .
O1 Ca1 C10 114.99(6) . .
N1 Ca1 C11 80.70(6) . .
O2 Ca1 C11 148.86(6) . .
O1 Ca1 C11 106.55(6) . .
C10 Ca1 C11 30.89(6) . .
N1 Ca1 C36 65.81(6) . .
O2 Ca1 C36 103.78(6) . .
O1 Ca1 C36 107.57(5) . .
C10 Ca1 C36 121.36(6) . .
C11 Ca1 C36 100.18(6) . .
N1 Ca1 C17 95.78(6) . .
O2 Ca1 C17 98.08(6) . .
O1 Ca1 C17 92.44(5) . .
C10 Ca1 C17 30.09(6) . .
C11 Ca1 C17 53.52(6) . .
C36 Ca1 C17 151.39(6) . .
N1 Ca1 C12 105.85(6) . .
O2 Ca1 C12 155.73(5) . .
O1 Ca1 C12 80.29(6) . .
C10 Ca1 C12 53.76(6) . .
C11 Ca1 C12 28.16(5) . .
C36 Ca1 C12 98.98(6) . .
C17 Ca1 C12 63.73(6) . .
N1 Ca1 C37 77.54(5) . .
O2 Ca1 C37 129.31(5) . .
O1 Ca1 C37 98.96(5) . .
C10 Ca1 C37 105.98(6) . .
C11 Ca1 C37 78.45(6) . .
C36 Ca1 C37 26.86(5) . .
C17 Ca1 C37 131.86(6) . .
C12 Ca1 C37 72.37(5) . .
N1 Ca1 C1 23.63(5) . .
O2 Ca1 C1 93.72(5) . .
O1 Ca1 C1 164.23(5) . .
C10 Ca1 C1 52.19(5) . .
C11 Ca1 C1 67.38(5) . .
C36 Ca1 C1 88.04(5) . .
C17 Ca1 C1 72.17(5) . .
C12 Ca1 C1 95.38(5) . .
C37 Ca1 C1 94.08(5) . .
N1 Ca1 Si1 30.05(4) . .
O2 Ca1 Si1 94.67(4) . .
O1 Ca1 Si1 142.48(4) . .
C10 Ca1 Si1 98.34(5) . .
C11 Ca1 Si1 93.05(5) . .
C36 Ca1 Si1 36.14(4) . .
C17 Ca1 Si1 124.57(4) . .
C12 Ca1 Si1 108.78(4) . .
C37 Ca1 Si1 53.32(4) . .
C1 Ca1 Si1 53.26(4) . .
N1 Ca1 C2 48.57(5) . .
O2 Ca1 C2 104.17(5) . .
O1 Ca1 C2 139.99(5) . .
C10 Ca1 C2 26.83(5) . .
C11 Ca1 C2 48.84(5) . .
C36 Ca1 C2 107.81(5) . .
C17 Ca1 C2 48.04(5) . .
C12 Ca1 C2 76.30(5) . .
C37 Ca1 C2 104.17(5) . .
C1 Ca1 C2 25.74(4) . .
Si1 Ca1 C2 76.53(4) . .
N1 Si1 C42 116.64(9) . .
N1 Si1 C48 119.26(8) . .
C42 Si1 C48 106.22(9) . .
N1 Si1 C36 105.35(8) . .
C42 Si1 C36 103.26(8) . .
C48 Si1 C36 104.20(8) . .
N1 Si1 Ca1 44.02(5) . .
C42 Si1 Ca1 132.23(6) . .
C48 Si1 Ca1 121.24(6) . .
C36 Si1 Ca1 62.05(6) . .
C61 O1 C58 108.91(15) . .
C61 O1 Ca1 124.15(12) . .
C58 O1 Ca1 126.82(12) . .
C1 N1 Si1 137.32(13) . .
C1 N1 Ca1 114.60(11) . .
Si1 N1 Ca1 105.93(7) . .
N1 C1 C6 125.09(16) . .
N1 C1 C2 118.44(16) . .
C6 C1 C2 116.44(16) . .
N1 C1 Ca1 41.78(8) . .
C6 C1 Ca1 157.55(13) . .
C2 C1 Ca1 79.26(10) . .
C57 O2 C54 108.54(16) . .
C57 O2 Ca1 124.66(13) . .
C54 O2 Ca1 121.46(12) . .
C3 C2 C1 120.47(16) . .
C3 C2 C10 116.97(16) . .
C1 C2 C10 122.55(16) . .
C3 C2 Ca1 160.80(13) . .
C1 C2 Ca1 74.99(10) . .
C10 C2 Ca1 48.90(9) . .
C4 C3 C2 122.75(17) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 116.37(17) . .
C3 C4 C7 123.63(17) . .
C5 C4 C7 120.01(17) . .
C6 C5 C4 123.40(17) . .
C6 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C5 C6 C1 120.25(16) . .
C5 C6 C23 118.61(16) . .
C1 C6 C23 121.02(16) . .
C9 C7 C4 111.07(17) . .
C9 C7 C8 110.61(18) . .
C4 C7 C8 113.78(17) . .
C9 C7 H7 107.0 . .
C4 C7 H7 107.0 . .
C8 C7 H7 107.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C17 124.98(16) . .
C11 C10 C2 117.90(16) . .
C17 C10 C2 116.32(16) . .
C11 C10 Ca1 85.60(11) . .
C17 C10 Ca1 89.93(11) . .
C2 C10 Ca1 104.27(11) . .
C16 C11 C12 114.47(18) . .
C16 C11 C10 120.66(17) . .
C12 C11 C10 124.56(17) . .
C16 C11 Ca1 120.42(13) . .
C12 C11 Ca1 84.65(11) . .
C10 C11 Ca1 63.51(10) . .
C13 C12 C11 122.02(18) . .
C13 C12 Ca1 129.05(13) . .
C11 C12 Ca1 67.19(10) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
Ca1 C12 H12 75.5 . .
C14 C13 C12 121.61(19) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 117.78(19) . .
C13 C14 H14 121.1 . .
C15 C14 H14 121.1 . .
C16 C15 C14 121.37(19) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C11 122.73(19) . .
C15 C16 H16 118.6 . .
C11 C16 H16 118.6 . .
C22 C17 C18 114.61(17) . .
C22 C17 C10 120.21(16) . .
C18 C17 C10 125.18(18) . .
C22 C17 Ca1 94.85(12) . .
C18 C17 Ca1 117.04(12) . .
C10 C17 Ca1 59.98(10) . .
C19 C18 C17 122.17(19) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C18 C19 C20 121.75(18) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C21 C20 C19 117.77(19) . .
C21 C20 H20 121.1 . .
C19 C20 H20 121.1 . .
C20 C21 C22 120.9(2) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C22 C17 122.78(18) . .
C21 C22 H22 118.6 . .
C17 C22 H22 118.6 . .
C30 C23 C24 110.95(15) . .
C30 C23 C6 111.99(15) . .
C24 C23 C6 111.97(15) . .
C30 C23 H23 107.2 . .
C24 C23 H23 107.2 . .
C6 C23 H23 107.2 . .
C29 C24 C25 118.19(17) . .
C29 C24 C23 119.58(17) . .
C25 C24 C23 122.13(17) . .
C26 C25 C24 120.43(18) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C27 C26 C25 120.81(19) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 119.53(19) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C29 119.62(19) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C24 121.40(18) . .
C28 C29 H29 119.3 . .
C24 C29 H29 119.3 . .
C31 C30 C35 118.36(17) . .
C31 C30 C23 122.64(17) . .
C35 C30 C23 118.94(17) . .
C30 C31 C32 120.82(19) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 120.2(2) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 119.56(19) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120.28(19) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C30 120.75(19) . .
C34 C35 H35 119.6 . .
C30 C35 H35 119.6 . .
C37 C36 C41 116.39(18) . .
C37 C36 Si1 116.41(14) . .
C41 C36 Si1 126.61(15) . .
C37 C36 Ca1 85.47(11) . .
C41 C36 Ca1 109.62(13) . .
Si1 C36 Ca1 81.82(7) . .
C38 C37 C36 122.13(19) . .
C38 C37 Ca1 118.64(13) . .
C36 C37 Ca1 67.67(11) . .
C38 C37 H37 118.9 . .
C36 C37 H37 118.9 . .
Ca1 C37 H37 84.1 . .
C39 C38 C37 119.76(19) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C40 C39 C38 119.84(19) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C41 120.18(19) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C40 C41 C36 121.69(19) . .
C40 C41 H41 119.2 . .
C36 C41 H41 119.2 . .
C43 C42 C47 117.16(18) . .
C43 C42 Si1 122.97(15) . .
C47 C42 Si1 119.87(16) . .
C44 C43 C42 121.5(2) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C45 C44 C43 119.8(2) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C46 C45 C44 119.9(2) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C45 C46 C47 120.2(2) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C46 C47 C42 121.5(2) . .
C46 C47 H47 119.3 . .
C42 C47 H47 119.3 . .
C49 C48 C53 116.67(18) . .
C49 C48 Si1 120.27(14) . .
C53 C48 Si1 123.04(15) . .
C50 C49 C48 122.34(19) . .
C50 C49 H49 118.8 . .
C48 C49 H49 118.8 . .
C52 C50 C49 119.5(2) . .
C52 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C52 C51 C53 120.25(19) . .
C52 C51 H51 119.9 . .
C53 C51 H51 119.9 . .
C51 C52 C50 119.62(19) . .
C51 C52 H52 120.2 . .
C50 C52 H52 120.2 . .
C51 C53 C48 121.58(19) . .
C51 C53 H53 119.2 . .
C48 C53 H53 119.2 . .
O2 C54 C55 105.42(17) . .
O2 C54 H54A 110.7 . .
C55 C54 H54A 110.7 . .
O2 C54 H54B 110.7 . .
C55 C54 H54B 110.7 . .
H54A C54 H54B 108.8 . .
C56 C55 C54 102.07(19) . .
C56 C55 H55A 111.4 . .
C54 C55 H55A 111.4 . .
C56 C55 H55B 111.4 . .
C54 C55 H55B 111.4 . .
H55A C55 H55B 109.2 . .
C57 C56 C55 102.27(19) . .
C57 C56 H56A 111.3 . .
C55 C56 H56A 111.3 . .
C57 C56 H56B 111.3 . .
C55 C56 H56B 111.3 . .
H56A C56 H56B 109.2 . .
O2 C57 C56 105.77(18) . .
O2 C57 H57A 110.6 . .
C56 C57 H57A 110.6 . .
O2 C57 H57B 110.6 . .
C56 C57 H57B 110.6 . .
H57A C57 H57B 108.7 . .
O1 C58 C59 105.44(17) . .
O1 C58 H58A 110.7 . .
C59 C58 H58A 110.7 . .
O1 C58 H58B 110.7 . .
C59 C58 H58B 110.7 . .
H58A C58 H58B 108.8 . .
C58 C59 C60 102.39(18) . .
C58 C59 H59A 111.3 . .
C60 C59 H59A 111.3 . .
C58 C59 H59B 111.3 . .
C60 C59 H59B 111.3 . .
H59A C59 H59B 109.2 . .
C59 C60 C61 102.77(17) . .
C59 C60 H60A 111.2 . .
C61 C60 H60A 111.2 . .
C59 C60 H60B 111.2 . .
C61 C60 H60B 111.2 . .
H60A C60 H60B 109.1 . .
O1 C61 C60 106.02(17) . .
O1 C61 H61A 110.5 . .
C60 C61 H61A 110.5 . .
O1 C61 H61B 110.5 . .
C60 C61 H61B 110.5 . .
H61A C61 H61B 108.7 . .
C63 C62 C64 119.4(3) . 3_666
C63 C62 H62 120.3 . .
C64 C62 H62 120.3 3_666 .
C64 C63 C62 120.2(3) . .
C64 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C63 C64 C62 120.4(3) . 3_666
C63 C64 H64 119.8 . .
C62 C64 H64 119.8 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N1 2.3282(16) .
Ca1 O2 2.3637(15) .
Ca1 O1 2.3709(15) .
Ca1 C10 2.513(2) .
Ca1 C11 2.799(2) .
Ca1 C36 2.8750(19) .
Ca1 C17 2.9022(19) .
Ca1 C12 3.024(2) .
Ca1 C37 3.098(2) .
Ca1 C1 3.1774(19) .
Ca1 Si1 3.2215(10) .
Ca1 C2 3.2320(19) .
Si1 N1 1.6774(16) .
Si1 C42 1.886(2) .
Si1 C48 1.896(2) .
Si1 C36 1.919(2) .
O1 C61 1.441(3) .
O1 C58 1.465(2) .
N1 C1 1.401(2) .
C1 C6 1.425(2) .
C1 C2 1.429(2) .
O2 C57 1.457(2) .
O2 C54 1.463(3) .
C2 C3 1.400(3) .
C2 C10 1.505(2) .
C3 C4 1.388(3) .
C3 H3 0.9500 .
C4 C5 1.391(3) .
C4 C7 1.521(3) .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C23 1.533(2) .
C7 C9 1.511(3) .
C7 C8 1.523(3) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.441(3) .
C10 C17 1.455(3) .
C11 C16 1.422(3) .
C11 C12 1.433(3) .
C12 C13 1.391(3) .
C12 H12 0.9500 .
C13 C14 1.385(3) .
C13 H13 0.9500 .
C14 C15 1.397(3) .
C14 H14 0.9500 .
C15 C16 1.381(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.417(3) .
C17 C18 1.422(3) .
C18 C19 1.379(3) .
C18 H18 0.9500 .
C19 C20 1.390(3) .
C19 H19 0.9500 .
C20 C21 1.388(3) .
C20 H20 0.9500 .
C21 C22 1.388(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C30 1.529(2) .
C23 C24 1.530(3) .
C23 H23 1.0000 .
C24 C29 1.393(3) .
C24 C25 1.397(3) .
C25 C26 1.390(3) .
C25 H25 0.9500 .
C26 C27 1.381(3) .
C26 H26 0.9500 .
C27 C28 1.391(3) .
C27 H27 0.9500 .
C28 C29 1.392(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.392(3) .
C30 C35 1.398(3) .
C31 C32 1.395(3) .
C31 H31 0.9500 .
C32 C33 1.381(3) .
C32 H32 0.9500 .
C33 C34 1.390(3) .
C33 H33 0.9500 .
C34 C35 1.388(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.404(3) .
C36 C41 1.405(3) .
C37 C38 1.392(3) .
C37 H37 0.9500 .
C38 C39 1.383(3) .
C38 H38 0.9500 .
C39 C40 1.382(3) .
C39 H39 0.9500 .
C40 C41 1.392(3) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.396(3) .
C42 C47 1.403(3) .
C43 C44 1.395(3) .
C43 H43 0.9500 .
C44 C45 1.385(3) .
C44 H44 0.9500 .
C45 C46 1.379(4) .
C45 H45 0.9500 .
C46 C47 1.389(3) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.399(3) .
C48 C53 1.405(3) .
C49 C50 1.392(3) .
C49 H49 0.9500 .
C50 C52 1.391(3) .
C50 H50 0.9500 .
C51 C52 1.386(3) .
C51 C53 1.393(3) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.516(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.514(3) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.501(3) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.492(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.514(3) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.515(3) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.386(4) .
C62 C64 1.386(4) 3_666
C62 H62 0.9500 .
C63 C64 1.378(4) .
C63 H63 0.9500 .
C64 C62 1.386(4) 3_666
C64 H64 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
O2 Ca1 Si1 N1 -84.36(9) . .
O1 Ca1 Si1 N1 -172.02(10) . .
C10 Ca1 Si1 N1 34.86(9) . .
C11 Ca1 Si1 N1 65.45(9) . .
C36 Ca1 Si1 N1 168.58(10) . .
C17 Ca1 Si1 N1 18.79(9) . .
C12 Ca1 Si1 N1 89.32(9) . .
C37 Ca1 Si1 N1 138.61(9) . .
C1 Ca1 Si1 N1 6.81(9) . .
C2 Ca1 Si1 N1 19.12(8) . .
N1 Ca1 Si1 C42 -86.11(11) . .
O2 Ca1 Si1 C42 -170.47(9) . .
O1 Ca1 Si1 C42 101.87(11) . .
C10 Ca1 Si1 C42 -51.26(10) . .
C11 Ca1 Si1 C42 -20.66(10) . .
C36 Ca1 Si1 C42 82.47(11) . .
C17 Ca1 Si1 C42 -67.32(10) . .
C12 Ca1 Si1 C42 3.21(10) . .
C37 Ca1 Si1 C42 52.50(10) . .
C1 Ca1 Si1 C42 -79.31(9) . .
C2 Ca1 Si1 C42 -66.99(9) . .
N1 Ca1 Si1 C48 101.24(10) . .
O2 Ca1 Si1 C48 16.89(8) . .
O1 Ca1 Si1 C48 -70.78(10) . .
C10 Ca1 Si1 C48 136.10(8) . .
C11 Ca1 Si1 C48 166.69(8) . .
C36 Ca1 Si1 C48 -90.17(10) . .
C17 Ca1 Si1 C48 120.04(9) . .
C12 Ca1 Si1 C48 -169.43(8) . .
C37 Ca1 Si1 C48 -120.14(8) . .
C1 Ca1 Si1 C48 108.05(8) . .
C2 Ca1 Si1 C48 120.36(8) . .
N1 Ca1 Si1 C36 -168.58(10) . .
O2 Ca1 Si1 C36 107.06(8) . .
O1 Ca1 Si1 C36 19.40(9) . .
C10 Ca1 Si1 C36 -133.73(8) . .
C11 Ca1 Si1 C36 -103.13(8) . .
C17 Ca1 Si1 C36 -149.79(8) . .
C12 Ca1 Si1 C36 -79.26(8) . .
C37 Ca1 Si1 C36 -29.97(8) . .
C1 Ca1 Si1 C36 -161.78(8) . .
C2 Ca1 Si1 C36 -149.47(7) . .
N1 Ca1 O1 C61 -29.7(5) . .
O2 Ca1 O1 C61 -93.29(16) . .
C10 Ca1 O1 C61 148.14(16) . .
C11 Ca1 O1 C61 116.27(16) . .
C36 Ca1 O1 C61 9.56(17) . .
C17 Ca1 O1 C61 168.81(16) . .
C12 Ca1 O1 C61 105.99(16) . .
C37 Ca1 O1 C61 35.74(17) . .
C1 Ca1 O1 C61 -178.83(18) . .
Si1 Ca1 O1 C61 -2.29(19) . .
C2 Ca1 O1 C61 160.72(15) . .
N1 Ca1 O1 C58 154.7(3) . .
O2 Ca1 O1 C58 91.17(17) . .
C10 Ca1 O1 C58 -27.39(18) . .
C11 Ca1 O1 C58 -59.27(17) . .
C36 Ca1 O1 C58 -165.97(16) . .
C17 Ca1 O1 C58 -6.72(17) . .
C12 Ca1 O1 C58 -69.55(17) . .
C37 Ca1 O1 C58 -139.79(16) . .
C1 Ca1 O1 C58 5.6(3) . .
Si1 Ca1 O1 C58 -177.83(14) . .
C2 Ca1 O1 C58 -14.8(2) . .
C42 Si1 N1 C1 -37.2(2) . .
C48 Si1 N1 C1 92.5(2) . .
C36 Si1 N1 C1 -151.02(18) . .
Ca1 Si1 N1 C1 -161.5(2) . .
C42 Si1 N1 Ca1 124.26(8) . .
C48 Si1 N1 Ca1 -106.00(9) . .
C36 Si1 N1 Ca1 10.45(9) . .
O2 Ca1 N1 C1 -96.49(12) . .
O1 Ca1 N1 C1 -159.6(3) . .
C10 Ca1 N1 C1 22.39(12) . .
C11 Ca1 N1 C1 53.28(12) . .
C36 Ca1 N1 C1 158.94(14) . .
C17 Ca1 N1 C1 1.76(13) . .
C12 Ca1 N1 C1 66.06(13) . .
C37 Ca1 N1 C1 133.40(13) . .
Si1 Ca1 N1 C1 166.29(17) . .
C2 Ca1 N1 C1 11.43(10) . .
O2 Ca1 N1 Si1 97.22(8) . .
O1 Ca1 N1 Si1 34.1(4) . .
C10 Ca1 N1 Si1 -143.90(9) . .
C11 Ca1 N1 Si1 -113.01(8) . .
C36 Ca1 N1 Si1 -7.35(7) . .
C17 Ca1 N1 Si1 -164.53(8) . .
C12 Ca1 N1 Si1 -100.23(8) . .
C37 Ca1 N1 Si1 -32.89(7) . .
C1 Ca1 N1 Si1 -166.29(17) . .
C2 Ca1 N1 Si1 -154.86(11) . .
Si1 N1 C1 C6 -44.3(3) . .
Ca1 N1 C1 C6 155.36(14) . .
Si1 N1 C1 C2 137.88(17) . .
Ca1 N1 C1 C2 -22.5(2) . .
Si1 N1 C1 Ca1 160.4(2) . .
O2 Ca1 C1 N1 84.54(13) . .
O1 Ca1 C1 N1 168.85(18) . .
C10 Ca1 C1 N1 -152.44(14) . .
C11 Ca1 C1 N1 -121.03(13) . .
C36 Ca1 C1 N1 -19.15(12) . .
C17 Ca1 C1 N1 -178.17(13) . .
C12 Ca1 C1 N1 -117.98(13) . .
C37 Ca1 C1 N1 -45.34(13) . .
Si1 Ca1 C1 N1 -8.52(11) . .
C2 Ca1 C1 N1 -160.00(18) . .
N1 Ca1 C1 C6 -63.3(3) . .
O2 Ca1 C1 C6 21.2(3) . .
O1 Ca1 C1 C6 105.6(3) . .
C10 Ca1 C1 C6 144.3(3) . .
C11 Ca1 C1 C6 175.7(3) . .
C36 Ca1 C1 C6 -82.4(3) . .
C17 Ca1 C1 C6 118.5(3) . .
C12 Ca1 C1 C6 178.7(3) . .
C37 Ca1 C1 C6 -108.6(3) . .
Si1 Ca1 C1 C6 -71.8(3) . .
C2 Ca1 C1 C6 136.7(4) . .
N1 Ca1 C1 C2 160.00(18) . .
O2 Ca1 C1 C2 -115.47(11) . .
O1 Ca1 C1 C2 -31.2(2) . .
C10 Ca1 C1 C2 7.56(10) . .
C11 Ca1 C1 C2 38.97(10) . .
C36 Ca1 C1 C2 140.85(11) . .
C17 Ca1 C1 C2 -18.17(10) . .
C12 Ca1 C1 C2 42.01(11) . .
C37 Ca1 C1 C2 114.66(11) . .
Si1 Ca1 C1 C2 151.48(11) . .
N1 Ca1 O2 C57 176.27(16) . .
O1 Ca1 O2 C57 -11.50(16) . .
C10 Ca1 O2 C57 104.14(16) . .
C11 Ca1 O2 C57 102.37(18) . .
C36 Ca1 O2 C57 -118.35(16) . .
C17 Ca1 O2 C57 80.25(16) . .
C12 Ca1 O2 C57 40.9(2) . .
C37 Ca1 O2 C57 -108.89(16) . .
C1 Ca1 O2 C57 152.75(16) . .
Si1 Ca1 O2 C57 -153.84(16) . .
C2 Ca1 O2 C57 128.90(16) . .
N1 Ca1 O2 C54 25.09(14) . .
O1 Ca1 O2 C54 -162.68(14) . .
C10 Ca1 O2 C54 -47.04(15) . .
C11 Ca1 O2 C54 -48.82(18) . .
C36 Ca1 O2 C54 90.46(14) . .
C17 Ca1 O2 C54 -70.93(14) . .
C12 Ca1 O2 C54 -110.33(17) . .
C37 Ca1 O2 C54 99.93(14) . .
C1 Ca1 O2 C54 1.57(14) . .
Si1 Ca1 O2 C54 54.98(14) . .
C2 Ca1 O2 C54 -22.29(14) . .
N1 C1 C2 C3 -177.37(17) . .
C6 C1 C2 C3 4.6(3) . .
Ca1 C1 C2 C3 167.61(17) . .
N1 C1 C2 C10 3.1(3) . .
C6 C1 C2 C10 -174.88(16) . .
Ca1 C1 C2 C10 -11.88(16) . .
N1 C1 C2 Ca1 15.02(13) . .
C6 C1 C2 Ca1 -163.00(15) . .
N1 Ca1 C2 C3 -156.3(4) . .
O2 Ca1 C2 C3 -77.5(4) . .
O1 Ca1 C2 C3 21.6(4) . .
C10 Ca1 C2 C3 47.5(4) . .
C11 Ca1 C2 C3 84.7(4) . .
C36 Ca1 C2 C3 172.7(4) . .
C17 Ca1 C2 C3 10.7(4) . .
C12 Ca1 C2 C3 77.5(4) . .
C37 Ca1 C2 C3 145.0(4) . .
C1 Ca1 C2 C3 -145.8(5) . .
Si1 Ca1 C2 C3 -169.0(4) . .
N1 Ca1 C2 C1 -10.54(10) . .
O2 Ca1 C2 C1 68.31(11) . .
O1 Ca1 C2 C1 167.37(10) . .
C10 Ca1 C2 C1 -166.69(18) . .
C11 Ca1 C2 C1 -129.55(12) . .
C36 Ca1 C2 C1 -41.51(11) . .
C17 Ca1 C2 C1 156.47(13) . .
C12 Ca1 C2 C1 -136.70(11) . .
C37 Ca1 C2 C1 -69.22(11) . .
Si1 Ca1 C2 C1 -23.17(9) . .
N1 Ca1 C2 C10 156.15(14) . .
O2 Ca1 C2 C10 -125.00(12) . .
O1 Ca1 C2 C10 -25.94(15) . .
C11 Ca1 C2 C10 37.14(12) . .
C36 Ca1 C2 C10 125.18(12) . .
C17 Ca1 C2 C10 -36.84(12) . .
C12 Ca1 C2 C10 29.99(12) . .
C37 Ca1 C2 C10 97.47(12) . .
C1 Ca1 C2 C10 166.69(18) . .
Si1 Ca1 C2 C10 143.52(12) . .
C1 C2 C3 C4 0.3(3) . .
C10 C2 C3 C4 179.84(18) . .
Ca1 C2 C3 C4 141.3(3) . .
C2 C3 C4 C5 -3.8(3) . .
C2 C3 C4 C7 176.39(18) . .
C3 C4 C5 C6 2.4(3) . .
C7 C4 C5 C6 -177.86(18) . .
C4 C5 C6 C1 2.7(3) . .
C4 C5 C6 C23 -173.40(17) . .
N1 C1 C6 C5 176.10(17) . .
C2 C1 C6 C5 -6.0(3) . .
Ca1 C1 C6 C5 -137.2(3) . .
N1 C1 C6 C23 -7.9(3) . .
C2 C1 C6 C23 169.95(16) . .
Ca1 C1 C6 C23 38.7(4) . .
C3 C4 C7 C9 95.9(2) . .
C5 C4 C7 C9 -83.8(2) . .
C3 C4 C7 C8 -29.7(3) . .
C5 C4 C7 C8 150.56(19) . .
C3 C2 C10 C11 103.2(2) . .
C1 C2 C10 C11 -77.3(2) . .
Ca1 C2 C10 C11 -92.59(17) . .
C3 C2 C10 C17 -67.1(2) . .
C1 C2 C10 C17 112.4(2) . .
Ca1 C2 C10 C17 97.15(17) . .
C3 C2 C10 Ca1 -164.21(14) . .
C1 C2 C10 Ca1 15.3(2) . .
N1 Ca1 C10 C11 99.28(11) . .
O2 Ca1 C10 C11 -178.21(10) . .
O1 Ca1 C10 C11 -80.39(11) . .
C36 Ca1 C10 C11 51.99(12) . .
C17 Ca1 C10 C11 -125.10(16) . .
C12 Ca1 C10 C11 -25.29(10) . .
C37 Ca1 C10 C11 27.80(11) . .
C1 Ca1 C10 C11 110.42(12) . .
Si1 Ca1 C10 C11 81.93(10) . .
C2 Ca1 C10 C11 117.69(17) . .
N1 Ca1 C10 C17 -135.62(12) . .
O2 Ca1 C10 C17 -53.11(12) . .
O1 Ca1 C10 C17 44.72(12) . .
C11 Ca1 C10 C17 125.10(16) . .
C36 Ca1 C10 C17 177.10(10) . .
C12 Ca1 C10 C17 99.82(12) . .
C37 Ca1 C10 C17 152.91(10) . .
C1 Ca1 C10 C17 -124.48(13) . .
Si1 Ca1 C10 C17 -152.97(10) . .
C2 Ca1 C10 C17 -117.21(17) . .
N1 Ca1 C10 C2 -18.41(11) . .
O2 Ca1 C10 C2 64.10(13) . .
O1 Ca1 C10 C2 161.92(11) . .
C11 Ca1 C10 C2 -117.69(17) . .
C36 Ca1 C10 C2 -65.70(13) . .
C17 Ca1 C10 C2 117.21(17) . .
C12 Ca1 C10 C2 -142.98(14) . .
C37 Ca1 C10 C2 -89.88(12) . .
C1 Ca1 C10 C2 -7.27(10) . .
Si1 Ca1 C10 C2 -35.76(12) . .
C17 C10 C11 C16 161.93(18) . .
C2 C10 C11 C16 -7.4(3) . .
Ca1 C10 C11 C16 -111.24(17) . .
C17 C10 C11 C12 -24.9(3) . .
C2 C10 C11 C12 165.81(17) . .
Ca1 C10 C11 C12 61.98(18) . .
C17 C10 C11 Ca1 -86.83(18) . .
C2 C10 C11 Ca1 103.83(16) . .
N1 Ca1 C11 C16 37.90(15) . .
O2 Ca1 C11 C16 114.65(16) . .
O1 Ca1 C11 C16 -137.20(15) . .
C10 Ca1 C11 C16 111.60(19) . .
C36 Ca1 C11 C16 -25.28(16) . .
C17 Ca1 C11 C16 142.27(17) . .
C12 Ca1 C11 C16 -115.3(2) . .
C37 Ca1 C11 C16 -41.16(15) . .
C1 Ca1 C11 C16 58.26(15) . .
Si1 Ca1 C11 C16 10.41(15) . .
C2 Ca1 C11 C16 79.54(15) . .
N1 Ca1 C11 C12 153.20(12) . .
O2 Ca1 C11 C12 -130.05(12) . .
O1 Ca1 C11 C12 -21.89(12) . .
C10 Ca1 C11 C12 -133.10(17) . .
C36 Ca1 C11 C12 90.02(11) . .
C17 Ca1 C11 C12 -102.43(12) . .
C37 Ca1 C11 C12 74.14(11) . .
C1 Ca1 C11 C12 173.57(12) . .
Si1 Ca1 C11 C12 125.72(11) . .
C2 Ca1 C11 C12 -165.16(14) . .
N1 Ca1 C11 C10 -73.70(11) . .
O2 Ca1 C11 C10 3.05(16) . .
O1 Ca1 C11 C10 111.20(11) . .
C36 Ca1 C11 C10 -136.88(11) . .
C17 Ca1 C11 C10 30.67(10) . .
C12 Ca1 C11 C10 133.10(17) . .
C37 Ca1 C11 C10 -152.76(11) . .
C1 Ca1 C11 C10 -53.33(10) . .
Si1 Ca1 C11 C10 -101.19(10) . .
C2 Ca1 C11 C10 -32.06(10) . .
C16 C11 C12 C13 -1.8(3) . .
C10 C11 C12 C13 -175.41(18) . .
Ca1 C11 C12 C13 -122.89(18) . .
C16 C11 C12 Ca1 121.07(16) . .
C10 C11 C12 Ca1 -52.52(16) . .
N1 Ca1 C12 C13 86.00(18) . .
O2 Ca1 C12 C13 -140.85(17) . .
O1 Ca1 C12 C13 -87.72(18) . .
C10 Ca1 C12 C13 141.2(2) . .
C11 Ca1 C12 C13 113.5(2) . .
C36 Ca1 C12 C13 18.72(18) . .
C17 Ca1 C12 C13 174.66(19) . .
C37 Ca1 C12 C13 15.00(17) . .
C1 Ca1 C12 C13 107.58(18) . .
Si1 Ca1 C12 C13 54.63(18) . .
C2 Ca1 C12 C13 124.99(18) . .
N1 Ca1 C12 C11 -27.55(12) . .
O2 Ca1 C12 C11 105.61(16) . .
O1 Ca1 C12 C11 158.74(12) . .
C10 Ca1 C12 C11 27.69(11) . .
C36 Ca1 C12 C11 -94.83(12) . .
C17 Ca1 C12 C11 61.12(11) . .
C37 Ca1 C12 C11 -98.55(12) . .
C1 Ca1 C12 C11 -5.96(11) . .
Si1 Ca1 C12 C11 -58.91(11) . .
C2 Ca1 C12 C11 11.45(11) . .
C11 C12 C13 C14 1.4(3) . .
Ca1 C12 C13 C14 -83.9(2) . .
C12 C13 C14 C15 -0.1(3) . .
C13 C14 C15 C16 -0.7(3) . .
C14 C15 C16 C11 0.1(3) . .
C12 C11 C16 C15 1.1(3) . .
C10 C11 C16 C15 174.94(19) . .
Ca1 C11 C16 C15 99.6(2) . .
C11 C10 C17 C22 161.68(19) . .
C2 C10 C17 C22 -28.8(3) . .
Ca1 C10 C17 C22 77.09(17) . .
C11 C10 C17 C18 -19.0(3) . .
C2 C10 C17 C18 150.47(18) . .
Ca1 C10 C17 C18 -103.60(18) . .
C11 C10 C17 Ca1 84.58(18) . .
C2 C10 C17 Ca1 -105.93(16) . .
N1 Ca1 C17 C22 -79.85(12) . .
O2 Ca1 C17 C22 12.22(12) . .
O1 Ca1 C17 C22 97.38(12) . .
C10 Ca1 C17 C22 -122.28(17) . .
C11 Ca1 C17 C22 -153.77(14) . .
C36 Ca1 C17 C22 -127.47(13) . .
C12 Ca1 C17 C22 175.30(13) . .
C37 Ca1 C17 C22 -158.29(11) . .
C1 Ca1 C17 C22 -79.12(12) . .
Si1 Ca1 C17 C22 -89.18(12) . .
C2 Ca1 C17 C22 -89.61(12) . .
N1 Ca1 C17 C18 159.31(15) . .
O2 Ca1 C17 C18 -108.62(15) . .
O1 Ca1 C17 C18 -23.45(15) . .
C10 Ca1 C17 C18 116.9(2) . .
C11 Ca1 C17 C18 85.39(15) . .
C36 Ca1 C17 C18 111.70(16) . .
C12 Ca1 C17 C18 54.47(14) . .
C37 Ca1 C17 C18 80.88(16) . .
C1 Ca1 C17 C18 160.05(16) . .
Si1 Ca1 C17 C18 149.98(13) . .
C2 Ca1 C17 C18 149.55(18) . .
N1 Ca1 C17 C10 42.43(12) . .
O2 Ca1 C17 C10 134.50(11) . .
O1 Ca1 C17 C10 -140.33(11) . .
C11 Ca1 C17 C10 -31.49(11) . .
C36 Ca1 C17 C10 -5.18(18) . .
C12 Ca1 C17 C10 -62.41(11) . .
C37 Ca1 C17 C10 -36.00(13) . .
C1 Ca1 C17 C10 43.17(11) . .
Si1 Ca1 C17 C10 33.10(12) . .
C2 Ca1 C17 C10 32.67(10) . .
C22 C17 C18 C19 -0.7(3) . .
C10 C17 C18 C19 179.95(19) . .
Ca1 C17 C18 C19 109.06(19) . .
C17 C18 C19 C20 -0.7(3) . .
C18 C19 C20 C21 1.4(3) . .
C19 C20 C21 C22 -0.5(3) . .
C20 C21 C22 C17 -1.0(3) . .
C18 C17 C22 C21 1.6(3) . .
C10 C17 C22 C21 -179.06(19) . .
Ca1 C17 C22 C21 -121.17(19) . .
C5 C6 C23 C30 -33.0(2) . .
C1 C6 C23 C30 150.93(17) . .
C5 C6 C23 C24 92.3(2) . .
C1 C6 C23 C24 -83.7(2) . .
C30 C23 C24 C29 -81.0(2) . .
C6 C23 C24 C29 153.06(16) . .
C30 C23 C24 C25 95.4(2) . .
C6 C23 C24 C25 -30.6(2) . .
C29 C24 C25 C26 -0.6(3) . .
C23 C24 C25 C26 -177.01(17) . .
C24 C25 C26 C27 -0.6(3) . .
C25 C26 C27 C28 1.0(3) . .
C26 C27 C28 C29 -0.3(3) . .
C27 C28 C29 C24 -0.8(3) . .
C25 C24 C29 C28 1.3(3) . .
C23 C24 C29 C28 177.81(17) . .
C24 C23 C30 C31 -24.7(2) . .
C6 C23 C30 C31 101.3(2) . .
C24 C23 C30 C35 157.94(17) . .
C6 C23 C30 C35 -76.1(2) . .
C35 C30 C31 C32 0.8(3) . .
C23 C30 C31 C32 -176.65(18) . .
C30 C31 C32 C33 -0.4(3) . .
C31 C32 C33 C34 -0.2(3) . .
C32 C33 C34 C35 0.4(3) . .
C33 C34 C35 C30 0.0(3) . .
C31 C30 C35 C34 -0.6(3) . .
C23 C30 C35 C34 176.94(18) . .
N1 Si1 C36 C37 72.57(16) . .
C42 Si1 C36 C37 -50.28(16) . .
C48 Si1 C36 C37 -161.12(14) . .
Ca1 Si1 C36 C37 80.77(14) . .
N1 Si1 C36 C41 -116.61(17) . .
C42 Si1 C36 C41 120.54(18) . .
C48 Si1 C36 C41 9.71(19) . .
Ca1 Si1 C36 C41 -108.41(18) . .
N1 Si1 C36 Ca1 -8.20(7) . .
C42 Si1 C36 Ca1 -131.05(7) . .
C48 Si1 C36 Ca1 118.12(7) . .
N1 Ca1 C36 C37 -111.29(12) . .
O2 Ca1 C36 C37 163.64(11) . .
O1 Ca1 C36 C37 74.72(12) . .
C10 Ca1 C36 C37 -60.67(13) . .
C11 Ca1 C36 C37 -36.41(12) . .
C17 Ca1 C36 C37 -57.63(17) . .
C12 Ca1 C36 C37 -7.87(12) . .
C1 Ca1 C36 C37 -103.01(11) . .
Si1 Ca1 C36 C37 -117.53(14) . .
C2 Ca1 C36 C37 -86.27(12) . .
N1 Ca1 C36 C41 132.27(15) . .
O2 Ca1 C36 C41 47.21(14) . .
O1 Ca1 C36 C41 -41.71(14) . .
C10 Ca1 C36 C41 -177.10(13) . .
C11 Ca1 C36 C41 -152.84(13) . .
C17 Ca1 C36 C41 -174.06(12) . .
C12 Ca1 C36 C41 -124.30(14) . .
C37 Ca1 C36 C41 -116.43(19) . .
C1 Ca1 C36 C41 140.56(14) . .
Si1 Ca1 C36 C41 126.04(16) . .
C2 Ca1 C36 C41 157.30(13) . .
N1 Ca1 C36 Si1 6.24(6) . .
O2 Ca1 C36 Si1 -78.83(7) . .
O1 Ca1 C36 Si1 -167.75(6) . .
C10 Ca1 C36 Si1 56.86(9) . .
C11 Ca1 C36 Si1 81.12(7) . .
C17 Ca1 C36 Si1 59.90(13) . .
C12 Ca1 C36 Si1 109.66(7) . .
C37 Ca1 C36 Si1 117.53(14) . .
C1 Ca1 C36 Si1 14.52(6) . .
C2 Ca1 C36 Si1 31.26(7) . .
C41 C36 C37 C38 -1.0(3) . .
Si1 C36 C37 C38 170.74(15) . .
Ca1 C36 C37 C38 -110.72(18) . .
C41 C36 C37 Ca1 109.68(17) . .
Si1 C36 C37 Ca1 -78.53(11) . .
N1 Ca1 C37 C38 176.04(16) . .
O2 Ca1 C37 C38 94.82(16) . .
O1 Ca1 C37 C38 4.12(16) . .
C10 Ca1 C37 C38 -115.22(16) . .
C11 Ca1 C37 C38 -101.08(16) . .
C36 Ca1 C37 C38 115.5(2) . .
C17 Ca1 C37 C38 -97.37(16) . .
C12 Ca1 C37 C38 -72.63(16) . .
C1 Ca1 C37 C38 -166.99(15) . .
Si1 Ca1 C37 C38 156.22(17) . .
C2 Ca1 C37 C38 -142.97(15) . .
N1 Ca1 C37 C36 60.51(11) . .
O2 Ca1 C37 C36 -20.71(14) . .
O1 Ca1 C37 C36 -111.40(11) . .
C10 Ca1 C37 C36 129.25(12) . .
C11 Ca1 C37 C36 143.40(12) . .
C17 Ca1 C37 C36 147.10(11) . .
C12 Ca1 C37 C36 171.84(12) . .
C1 Ca1 C37 C36 77.49(12) . .
Si1 Ca1 C37 C36 40.70(10) . .
C2 Ca1 C37 C36 101.51(12) . .
C36 C37 C38 C39 1.0(3) . .
Ca1 C37 C38 C39 -79.3(2) . .
C37 C38 C39 C40 -0.2(3) . .
C38 C39 C40 C41 -0.6(3) . .
C39 C40 C41 C36 0.5(3) . .
C37 C36 C41 C40 0.3(3) . .
Si1 C36 C41 C40 -170.52(16) . .
Ca1 C36 C41 C40 95.1(2) . .
N1 Si1 C42 C43 10.17(19) . .
C48 Si1 C42 C43 -125.50(16) . .
C36 Si1 C42 C43 125.16(16) . .
Ca1 Si1 C42 C43 61.04(19) . .
N1 Si1 C42 C47 -168.92(14) . .
C48 Si1 C42 C47 55.40(17) . .
C36 Si1 C42 C47 -53.93(17) . .
Ca1 Si1 C42 C47 -118.05(14) . .
C47 C42 C43 C44 -1.9(3) . .
Si1 C42 C43 C44 178.94(16) . .
C42 C43 C44 C45 0.3(3) . .
C43 C44 C45 C46 1.6(3) . .
C44 C45 C46 C47 -1.8(3) . .
C45 C46 C47 C42 0.1(3) . .
C43 C42 C47 C46 1.7(3) . .
Si1 C42 C47 C46 -179.13(15) . .
N1 Si1 C48 C49 58.30(18) . .
C42 Si1 C48 C49 -167.42(15) . .
C36 Si1 C48 C49 -58.75(17) . .
Ca1 Si1 C48 C49 6.92(18) . .
N1 Si1 C48 C53 -123.65(16) . .
C42 Si1 C48 C53 10.63(18) . .
C36 Si1 C48 C53 119.30(16) . .
Ca1 Si1 C48 C53 -175.03(13) . .
C53 C48 C49 C50 -0.5(3) . .
Si1 C48 C49 C50 177.62(16) . .
C48 C49 C50 C52 0.7(3) . .
C53 C51 C52 C50 -0.5(3) . .
C49 C50 C52 C51 -0.2(3) . .
C52 C51 C53 C48 0.7(3) . .
C49 C48 C53 C51 -0.1(3) . .
Si1 C48 C53 C51 -178.26(16) . .
C57 O2 C54 C55 -11.3(2) . .
Ca1 O2 C54 C55 143.94(14) . .
O2 C54 C55 C56 31.7(2) . .
C54 C55 C56 C57 -39.5(2) . .
C54 O2 C57 C56 -14.0(2) . .
Ca1 O2 C57 C56 -168.30(14) . .
C55 C56 C57 O2 33.5(2) . .
C61 O1 C58 C59 16.9(2) . .
Ca1 O1 C58 C59 -167.01(14) . .
O1 C58 C59 C60 -33.8(2) . .
C58 C59 C60 C61 37.5(2) . .
C58 O1 C61 C60 7.2(2) . .
Ca1 O1 C61 C60 -169.03(13) . .
C59 C60 C61 O1 -27.9(2) . .
C64 C62 C63 C64 0.2(4) 3_666 .
C62 C63 C64 C62 -0.2(4) . 3_666
