#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:15:05 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/89/4088926.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_4088926
loop_
_publ_author_name
'Causero, Andrea'
'Ballmann, Gerd'
'Pahl, Jürgen'
'Zijlstra, Harmen'
'Färber, Christian'
'Harder, Sjoerd'
_publ_section_title
;
 Stabilization of Calcium Hydride Complexes by Fine Tuning of Amidinate
 Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3350
_journal_paper_doi               10.1021/acs.organomet.6b00566
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         '2(C45 H75 Ca N3 O Si2), C6 H6'
_chemical_formula_sum            'C96 H156 Ca2 N6 O2 Si4'
_chemical_formula_weight         1618.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.0355(13)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   31.2740(5)
_cell_length_b                   22.9849(2)
_cell_length_c                   21.3045(2)
_cell_measurement_reflns_used    23619
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.4730
_cell_measurement_theta_min      3.4960
_cell_volume                     14561.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   29.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909   77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega -112.00  -15.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -57.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   42.00   70.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -61.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   88.00  134.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -61.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega   84.00  176.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   61.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega  113.00  176.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   76.00  174.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00  130.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -77.0000  -30.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0063016000
_diffrn_orient_matrix_UB_12      0.0583255000
_diffrn_orient_matrix_UB_13      -0.0317066000
_diffrn_orient_matrix_UB_21      0.0231413000
_diffrn_orient_matrix_UB_22      0.0256002000
_diffrn_orient_matrix_UB_23      0.0690313000
_diffrn_orient_matrix_UB_31      0.0458878000
_diffrn_orient_matrix_UB_32      -0.0208399000
_diffrn_orient_matrix_UB_33      -0.0039801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53201
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.116
_diffrn_reflns_theta_min         2.908
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       block
_exptl_crystal_F_000             5316
_exptl_crystal_size_max          0.3257
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.0736
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         26403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+5.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22467
_reflns_number_total             26403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00566_si_012.cif
_cod_data_source_block           hasj160706b
_cod_database_code               4088926
_chemical_oxdiff_formula         'C H N O Si Ca'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C98(H98), C116(H116), C59(H59), C111(H111), C123(H123), C66(H66), C78(H78),
 C53(H53), C104(H104), C71(H71), C55(H55), C6(H6), C100(H100), C26(H26),
 C14(H14), C96(H96), C33(H33), C51(H51), C21(H21), C8(H8), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C48(H48A,H48B), C49(H49A,H49B), C45(H45A,H45B), C94(H94A,
 H94B), C135(H13A,H13B), C97(H97A,H97B), C95(H95A,H95B), C54(H54A,H54B),
 C42(H42A,H42B), C99(H99A,H99B), C87(H87A,H87B), C44(H44A,H44B), C134(H13C,
 H13D), C43(H43A,H43B), C50(H50A,H50B), C132(H13E,H13F), C56(H56A,H56B),
 C101(H10A,H10B), C52(H52A,H52B), C5(H5A,H5B), C4(H4A,H4B), C133(H13M,H13N),
 C7(H7A,H7B), C3(H3A,H3B), C88(H88A,H88B), C90(H90A,H90B), C9(H9A,H9B),
 C11(H11M,H11N), C89(H89A,H89B)
2.c Aromatic/amide H refined with riding coordinates:
 C109(H109), C121(H121), C120(H120), C64(H64), C76(H76), C62(H62), C107(H107),
 C119(H119), C108(H108), C31(H31), C75(H75), C29(H29), C63(H63), C74(H74),
 C30(H30), C138(H138), C17(H17), C137(H137), C141(H141), C140(H140), C143(H143),
  C139(H139), C136(H136), C19(H19), C144(H144), C18(H18), C142(H142)
2.d Idealised Me refined as rotating group:
 C126(H12A,H12B,H12C), C85(H85A,H85B,H85C), C67(H67A,H67B,H67C), C128(H12D,
 H12E,H12F), C124(H12G,H12H,H12I), C39(H39A,H39B,H39C), C80(H80A,H80B,H80C),
 C40(H40A,H40B,H40C), C118(H11A,H11B,H11C), C79(H79A,H79B,H79C), C125(H12J,H12K,
 H12L), C112(H11D,H11E,H11F), C28(H28A,H28B,H28C), C117(H11G,H11H,H11I),
 C113(H11J,H11K,H11L), C60(H60A,H60B,H60C), C84(H84A,H84B,H84C), C127(H12M,H12N,
 H12O), C131(H13G,H13H,H13I), C68(H68A,H68B,H68C), C130(H13J,H13K,H13L),
 C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C61(H61A,H61B,H61C), C72(H72A,H72B,
 H72C), C27(H27A,H27B,H27C), C105(H10C,H10D,H10E), C35(H35A,H35B,H35C),
 C86(H86A,H86B,H86C), C38(H38A,H38B,H38C), C15(H15A,H15B,H15C), C82(H82A,H82B,
 H82C), C73(H73A,H73B,H73C), C106(H10F,H10G,H10H), C37(H37A,H37B,H37C),
 C129(H12P,H12Q,H12R), C16(H16A,H16B,H16C), C83(H83A,H83B,H83C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C81(H81A,H81B,H81C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-06
_olex2_submission_original_sample_id hasj160706b
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ca3 Ca 0.89654(2) 0.19835(2) 0.76925(2) 0.01508(8) Uani 1 1 d .
Ca1 Ca 0.22451(2) 0.19183(2) 0.11621(2) 0.01612(8) Uani 1 1 d .
Ca2 Ca 0.56018(2) 0.18778(2) 0.43759(2) 0.01582(8) Uani 1 1 d .
Si6 Si 0.95973(2) 0.14736(2) 0.90408(2) 0.01764(10) Uani 1 1 d .
Si2 Si 0.29192(2) 0.14195(2) 0.24768(2) 0.01885(10) Uani 1 1 d .
Si5 Si 0.97571(2) 0.08044(2) 0.78994(2) 0.01941(10) Uani 1 1 d .
Si1 Si 0.29666(2) 0.06502(2) 0.13535(2) 0.02067(10) Uani 1 1 d .
Si4 Si 0.62984(2) 0.13628(2) 0.56873(2) 0.02059(10) Uani 1 1 d .
Si3 Si 0.63856(2) 0.07020(2) 0.45079(2) 0.02269(11) Uani 1 1 d .
O1 O 0.15772(4) 0.14220(5) 0.11303(6) 0.0221(3) Uani 1 1 d .
O3 O 0.83422(4) 0.13720(5) 0.75081(6) 0.0235(3) Uani 1 1 d .
O2 O 0.49436(4) 0.13956(6) 0.43934(7) 0.0285(3) Uani 1 1 d .
N5 N 0.54769(5) 0.29002(6) 0.41894(7) 0.0154(3) Uani 1 1 d .
N8 N 0.87610(4) 0.29927(6) 0.75185(6) 0.0147(3) Uani 1 1 d .
N7 N 0.89312(5) 0.24923(6) 0.67297(7) 0.0169(3) Uani 1 1 d .
N1 N 0.22322(5) 0.24174(6) 0.02107(7) 0.0190(3) Uani 1 1 d .
N4 N 0.54993(5) 0.23241(6) 0.33599(7) 0.0175(3) Uani 1 1 d .
N2 N 0.21416(5) 0.29497(6) 0.10287(7) 0.0168(3) Uani 1 1 d .
N9 N 0.95104(5) 0.13249(6) 0.82359(7) 0.0190(3) Uani 1 1 d .
N6 N 0.61490(5) 0.12103(6) 0.48735(7) 0.0203(3) Uani 1 1 d .
N3 N 0.27760(5) 0.12366(6) 0.16722(7) 0.0208(3) Uani 1 1 d .
C114 C 0.86028(6) 0.34354(7) 0.78577(8) 0.0161(3) Uani 1 1 d .
C91 C 0.87802(5) 0.29960(7) 0.68991(8) 0.0150(3) Uani 1 1 d .
C46 C 0.54137(5) 0.28611(7) 0.35386(8) 0.0151(3) Uani 1 1 d .
C115 C 0.89018(6) 0.38716(7) 0.82093(8) 0.0185(3) Uani 1 1 d .
C1 C 0.21162(5) 0.29404(7) 0.03923(8) 0.0159(3) Uani 1 1 d .
C98 C 0.85349(6) 0.45760(7) 0.61442(9) 0.0212(3) Uani 1 1 d .
H98 H 0.8661 0.4965 0.6318 0.025 Uiso 1 1 calc R
C69 C 0.54139(6) 0.33931(7) 0.45539(8) 0.0166(3) Uani 1 1 d .
C58 C 0.53049(6) 0.17623(7) 0.23411(8) 0.0193(3) Uani 1 1 d .
C12 C 0.20617(6) 0.34159(7) 0.14102(8) 0.0186(3) Uani 1 1 d .
C93 C 0.87703(6) 0.41027(7) 0.66367(8) 0.0181(3) Uani 1 1 d .
H93A H 0.8726 0.4181 0.7069 0.022 Uiso 1 1 calc R
H93B H 0.9097 0.4112 0.6698 0.022 Uiso 1 1 calc R
C92 C 0.85827(6) 0.34924(7) 0.63915(8) 0.0167(3) Uani 1 1 d .
C70 C 0.57719(6) 0.37869(7) 0.48118(8) 0.0205(3) Uani 1 1 d .
C65 C 0.60213(6) 0.22862(7) 0.27084(8) 0.0194(3) Uani 1 1 d .
C110 C 0.95923(6) 0.26275(7) 0.63554(8) 0.0193(3) Uani 1 1 d .
C57 C 0.56012(6) 0.21418(7) 0.27896(8) 0.0174(3) Uani 1 1 d .
C2 C 0.19154(6) 0.34330(7) -0.01221(8) 0.0181(3) Uani 1 1 d .
C47 C 0.52074(6) 0.33574(7) 0.30345(8) 0.0174(3) Uani 1 1 d .
C122 C 0.81663(6) 0.34021(7) 0.79194(8) 0.0183(3) Uani 1 1 d .
C116 C 0.93892(6) 0.38869(8) 0.82163(8) 0.0213(4) Uani 1 1 d .
H116 H 0.9411 0.3657 0.7829 0.026 Uiso 1 1 calc R
C109 C 0.98367(6) 0.24464(8) 0.59474(9) 0.0226(4) Uani 1 1 d .
H109 H 1.0127 0.2605 0.6009 0.027 Uiso 1 1 calc R
C103 C 0.89834(6) 0.19830(7) 0.57514(8) 0.0197(3) Uani 1 1 d .
C48 C 0.54720(6) 0.39320(8) 0.31980(9) 0.0220(4) Uani 1 1 d .
H48A H 0.5502 0.4048 0.3657 0.026 Uiso 1 1 calc R
H48B H 0.5778 0.3874 0.3165 0.026 Uiso 1 1 calc R
C49 C 0.47232(6) 0.34622(7) 0.30600(8) 0.0192(3) Uani 1 1 d .
H49A H 0.4547 0.3098 0.2941 0.023 Uiso 1 1 calc R
H49B H 0.4735 0.3568 0.3516 0.023 Uiso 1 1 calc R
C102 C 0.91611(6) 0.23875(7) 0.62654(8) 0.0177(3) Uani 1 1 d .
C77 C 0.50148(6) 0.34533(7) 0.47303(8) 0.0192(3) Uani 1 1 d .
C59 C 0.48493(6) 0.16163(8) 0.24134(8) 0.0211(3) Uani 1 1 d .
H59 H 0.4801 0.1880 0.2759 0.025 Uiso 1 1 calc R
C32 C 0.20510(7) 0.18656(7) -0.08141(9) 0.0228(4) Uani 1 1 d .
C111 C 0.97958(6) 0.30590(8) 0.69072(9) 0.0222(4) Uani 1 1 d .
H111 H 0.9540 0.3255 0.7012 0.027 Uiso 1 1 calc R
C121 C 0.80270(6) 0.38258(8) 0.82826(9) 0.0222(4) Uani 1 1 d .
H121 H 0.7731 0.3809 0.8313 0.027 Uiso 1 1 calc R
C45 C 0.15934(6) 0.09261(8) 0.15545(9) 0.0261(4) Uani 1 1 d .
H45A H 0.1483 0.1031 0.1928 0.031 Uiso 1 1 calc R
H45B H 0.1904 0.0773 0.1731 0.031 Uiso 1 1 calc R
C13 C 0.16605(6) 0.34307(8) 0.15803(8) 0.0231(4) Uani 1 1 d .
C120 C 0.83107(7) 0.42687(8) 0.85993(9) 0.0250(4) Uani 1 1 d .
H120 H 0.8208 0.4560 0.8834 0.030 Uiso 1 1 calc R
C94 C 0.80685(6) 0.34992(8) 0.62799(9) 0.0215(4) Uani 1 1 d .
H94A H 0.7940 0.3115 0.6111 0.026 Uiso 1 1 calc R
H94B H 0.8012 0.3567 0.6707 0.026 Uiso 1 1 calc R
C25 C 0.27766(6) 0.23601(8) -0.04022(9) 0.0226(4) Uani 1 1 d .
C64 C 0.61318(6) 0.20419(8) 0.21783(9) 0.0239(4) Uani 1 1 d .
H64 H 0.6412 0.2136 0.2118 0.029 Uiso 1 1 calc R
C123 C 0.78571(6) 0.28916(7) 0.76373(9) 0.0209(3) Uani 1 1 d .
H123 H 0.7983 0.2678 0.7325 0.025 Uiso 1 1 calc R
C20 C 0.24003(7) 0.38362(8) 0.16747(8) 0.0252(4) Uani 1 1 d .
C66 C 0.63465(6) 0.26906(8) 0.31934(9) 0.0238(4) Uani 1 1 d .
H66 H 0.6165 0.2928 0.3412 0.029 Uiso 1 1 calc R
C126 C 0.91288(6) 0.19795(8) 0.91009(8) 0.0219(4) Uani 1 1 d .
H12A H 0.9144 0.2345 0.8872 0.033 Uiso 1 1 calc GR
H12B H 0.9165 0.2060 0.9566 0.033 Uiso 1 1 calc GR
H12C H 0.8837 0.1793 0.8895 0.033 Uiso 1 1 calc GR
C76 C 0.49671(7) 0.39405(8) 0.50939(9) 0.0243(4) Uani 1 1 d .
H76 H 0.4695 0.3993 0.5196 0.029 Uiso 1 1 calc R
C62 C 0.54322(6) 0.15284(8) 0.18241(8) 0.0230(4) Uani 1 1 d .
H62 H 0.5234 0.1269 0.1524 0.028 Uiso 1 1 calc R
C135 C 0.83478(6) 0.08769(8) 0.79288(9) 0.0248(4) Uani 1 1 d .
H13A H 0.8198 0.0970 0.8263 0.030 Uiso 1 1 calc R
H13B H 0.8660 0.0749 0.8157 0.030 Uiso 1 1 calc R
C24 C 0.23426(6) 0.22402(7) -0.03551(8) 0.0199(3) Uani 1 1 d .
C107 C 0.92427(6) 0.18141(8) 0.53542(8) 0.0232(4) Uani 1 1 d .
H107 H 0.9125 0.1540 0.5011 0.028 Uiso 1 1 calc R
C78 C 0.46609(6) 0.29782(8) 0.45783(9) 0.0212(3) Uani 1 1 d .
H78 H 0.4726 0.2705 0.4254 0.025 Uiso 1 1 calc R
C53 C 0.52339(6) 0.44198(8) 0.27228(10) 0.0266(4) Uani 1 1 d .
H53 H 0.5410 0.4789 0.2843 0.032 Uiso 1 1 calc R
C104 C 0.85109(7) 0.17430(8) 0.56135(9) 0.0263(4) Uani 1 1 d .
H104 H 0.8373 0.1936 0.5925 0.032 Uiso 1 1 calc R
C97 C 0.86087(7) 0.44698(8) 0.54754(9) 0.0262(4) Uani 1 1 d .
H97A H 0.8456 0.4776 0.5158 0.031 Uiso 1 1 calc R
H97B H 0.8934 0.4482 0.5525 0.031 Uiso 1 1 calc R
C95 C 0.86558(7) 0.34001(8) 0.57137(8) 0.0238(4) Uani 1 1 d .
H95A H 0.8982 0.3409 0.5769 0.029 Uiso 1 1 calc R
H95B H 0.8539 0.3013 0.5538 0.029 Uiso 1 1 calc R
C54 C 0.47612(6) 0.45111(8) 0.27748(9) 0.0257(4) Uani 1 1 d .
H54A H 0.4610 0.4831 0.2477 0.031 Uiso 1 1 calc R
H54B H 0.4782 0.4622 0.3232 0.031 Uiso 1 1 calc R
C42 C 0.11142(6) 0.14703(8) 0.07049(9) 0.0242(4) Uani 1 1 d .
H42A H 0.1105 0.1606 0.0260 0.029 Uiso 1 1 calc R
H42B H 0.0946 0.1750 0.0892 0.029 Uiso 1 1 calc R
C71 C 0.62294(6) 0.36801(8) 0.47200(9) 0.0244(4) Uani 1 1 d .
H71 H 0.6180 0.3450 0.4305 0.029 Uiso 1 1 calc R
C119 C 0.87477(6) 0.42823(8) 0.85701(8) 0.0231(4) Uani 1 1 d .
H119 H 0.8947 0.4578 0.8801 0.028 Uiso 1 1 calc R
C108 C 0.96678(6) 0.20394(8) 0.54525(9) 0.0246(4) Uani 1 1 d .
H108 H 0.9843 0.1916 0.5184 0.029 Uiso 1 1 calc R
C55 C 0.44871(6) 0.39504(8) 0.25844(9) 0.0229(4) Uani 1 1 d .
H55 H 0.4178 0.4012 0.2618 0.027 Uiso 1 1 calc R
C99 C 0.80297(6) 0.45668(8) 0.60555(9) 0.0245(4) Uani 1 1 d .
H99A H 0.7979 0.4641 0.6485 0.029 Uiso 1 1 calc R
H99B H 0.7877 0.4877 0.5745 0.029 Uiso 1 1 calc R
C87 C 0.44774(6) 0.14619(8) 0.39919(9) 0.0257(4) Uani 1 1 d .
H87A H 0.4458 0.1553 0.3530 0.031 Uiso 1 1 calc R
H87B H 0.4333 0.1781 0.4165 0.031 Uiso 1 1 calc R
C31 C 0.21915(7) 0.16245(8) -0.13224(9) 0.0273(4) Uani 1 1 d .
H31 H 0.1994 0.1374 -0.1636 0.033 Uiso 1 1 calc R
C6 C 0.15188(7) 0.44316(8) -0.03867(9) 0.0278(4) Uani 1 1 d .
H6 H 0.1418 0.4779 -0.0187 0.033 Uiso 1 1 calc R
C75 C 0.53056(7) 0.43478(8) 0.53083(9) 0.0277(4) Uani 1 1 d .
H75 H 0.5263 0.4683 0.5542 0.033 Uiso 1 1 calc R
C100 C 0.78330(6) 0.39745(8) 0.57877(9) 0.0256(4) Uani 1 1 d .
H100 H 0.7503 0.3970 0.5729 0.031 Uiso 1 1 calc R
C44 C 0.12872(7) 0.04863(9) 0.11096(10) 0.0308(4) Uani 1 1 d .
H44A H 0.1170 0.0205 0.1368 0.037 Uiso 1 1 calc R
H44B H 0.1446 0.0271 0.0846 0.037 Uiso 1 1 calc R
C134 C 0.80902(7) 0.04132(8) 0.74561(10) 0.0293(4) Uani 1 1 d .
H13C H 0.7963 0.0119 0.7687 0.035 Uiso 1 1 calc R
H13D H 0.8285 0.0216 0.7233 0.035 Uiso 1 1 calc R
C29 C 0.28988(7) 0.21069(9) -0.09180(9) 0.0274(4) Uani 1 1 d .
H29 H 0.3188 0.2186 -0.0956 0.033 Uiso 1 1 calc R
C26 C 0.31107(6) 0.27241(9) 0.01169(9) 0.0274(4) Uani 1 1 d .
H26 H 0.2935 0.2971 0.0335 0.033 Uiso 1 1 calc R
C63 C 0.58422(6) 0.16662(8) 0.17378(9) 0.0248(4) Uani 1 1 d .
H63 H 0.5924 0.1505 0.1380 0.030 Uiso 1 1 calc R
C74 C 0.57097(7) 0.42619(8) 0.51782(9) 0.0257(4) Uani 1 1 d .
H74 H 0.5948 0.4532 0.5343 0.031 Uiso 1 1 calc R
C85 C 0.58637(7) 0.18813(8) 0.58272(9) 0.0262(4) Uani 1 1 d .
H85A H 0.5863 0.2243 0.5583 0.039 Uiso 1 1 calc GR
H85B H 0.5938 0.1968 0.6299 0.039 Uiso 1 1 calc GR
H85C H 0.5566 0.1701 0.5671 0.039 Uiso 1 1 calc GR
C14 C 0.13084(6) 0.29582(9) 0.13547(9) 0.0267(4) Uani 1 1 d .
H14 H 0.1437 0.2653 0.1131 0.032 Uiso 1 1 calc R
C67 C 0.65857(7) 0.31152(9) 0.28660(10) 0.0306(4) Uani 1 1 d .
H67A H 0.6781 0.2899 0.2667 0.046 Uiso 1 1 calc GR
H67B H 0.6768 0.3385 0.3198 0.046 Uiso 1 1 calc GR
H67C H 0.6362 0.3334 0.2523 0.046 Uiso 1 1 calc GR
C43 C 0.09086(6) 0.08601(9) 0.06667(10) 0.0295(4) Uani 1 1 d .
H43A H 0.0645 0.0863 0.0831 0.035 Uiso 1 1 calc R
H43B H 0.0814 0.0713 0.0207 0.035 Uiso 1 1 calc R
C30 C 0.26097(7) 0.17428(9) -0.13762(9) 0.0302(4) Uani 1 1 d .
H30 H 0.2700 0.1577 -0.1724 0.036 Uiso 1 1 calc R
C128 C 0.95664(7) 0.08385(9) 0.95844(9) 0.0300(4) Uani 1 1 d .
H12D H 0.9275 0.0644 0.9406 0.045 Uiso 1 1 calc GR
H12E H 0.9600 0.0978 1.0032 0.045 Uiso 1 1 calc GR
H12F H 0.9808 0.0563 0.9599 0.045 Uiso 1 1 calc GR
C50 C 0.51653(6) 0.32024(8) 0.23111(8) 0.0243(4) Uani 1 1 d .
H50A H 0.5469 0.3138 0.2272 0.029 Uiso 1 1 calc R
H50B H 0.4993 0.2836 0.2188 0.029 Uiso 1 1 calc R
C96 C 0.84164(7) 0.38734(8) 0.52194(9) 0.0270(4) Uani 1 1 d .
H96 H 0.8467 0.3798 0.4786 0.032 Uiso 1 1 calc R
C138 C 0.62639(7) 0.48156(9) 0.68043(10) 0.0294(4) Uani 1 1 d .
H138 H 0.6023 0.4694 0.6958 0.035 Uiso 1 1 calc R
C132 C 0.79189(6) 0.13634(9) 0.69714(10) 0.0296(4) Uani 1 1 d .
H13E H 0.7972 0.1443 0.6545 0.035 Uiso 1 1 calc R
H13F H 0.7712 0.1663 0.7044 0.035 Uiso 1 1 calc R
C33 C 0.15976(7) 0.16888(8) -0.07521(9) 0.0268(4) Uani 1 1 d .
H33 H 0.1530 0.1953 -0.0422 0.032 Uiso 1 1 calc R
C51 C 0.49283(7) 0.36893(9) 0.18342(9) 0.0287(4) Uani 1 1 d .
H51 H 0.4908 0.3575 0.1373 0.034 Uiso 1 1 calc R
C17 C 0.15857(8) 0.38934(9) 0.19565(9) 0.0314(4) Uani 1 1 d .
H17 H 0.1310 0.3914 0.2057 0.038 Uiso 1 1 calc R
C137 C 0.62225(7) 0.53127(8) 0.64261(9) 0.0281(4) Uani 1 1 d .
H137 H 0.5953 0.5534 0.6321 0.034 Uiso 1 1 calc R
C124 C 0.78531(6) 0.24723(8) 0.81963(10) 0.0273(4) Uani 1 1 d .
H12G H 0.8162 0.2357 0.8437 0.041 Uiso 1 1 calc GR
H12H H 0.7676 0.2126 0.8009 0.041 Uiso 1 1 calc GR
H12I H 0.7718 0.2666 0.8499 0.041 Uiso 1 1 calc GR
C141 C 0.69661(7) 0.51670(9) 0.63541(10) 0.0307(4) Uani 1 1 d .
H141 H 0.7207 0.5289 0.6201 0.037 Uiso 1 1 calc R
C56 C 0.44546(6) 0.37815(9) 0.18777(9) 0.0276(4) Uani 1 1 d .
H56A H 0.4277 0.3419 0.1752 0.033 Uiso 1 1 calc R
H56B H 0.4301 0.4093 0.1570 0.033 Uiso 1 1 calc R
C39 C 0.24839(6) 0.19555(8) 0.25846(9) 0.0258(4) Uani 1 1 d .
H39A H 0.2499 0.2315 0.2346 0.039 Uiso 1 1 calc GR
H39B H 0.2546 0.2042 0.3055 0.039 Uiso 1 1 calc GR
H39C H 0.2183 0.1785 0.2409 0.039 Uiso 1 1 calc GR
C80 C 0.47033(7) 0.26353(8) 0.52151(10) 0.0284(4) Uani 1 1 d .
H80A H 0.5011 0.2487 0.5397 0.043 Uiso 1 1 calc GR
H80B H 0.4492 0.2308 0.5115 0.043 Uiso 1 1 calc GR
H80C H 0.4634 0.2892 0.5538 0.043 Uiso 1 1 calc GR
C40 C 0.29269(7) 0.07960(9) 0.30538(9) 0.0286(4) Uani 1 1 d .
H40A H 0.2629 0.0613 0.2931 0.043 Uiso 1 1 calc GR
H40B H 0.3004 0.0942 0.3508 0.043 Uiso 1 1 calc GR
H40C H 0.3151 0.0509 0.3023 0.043 Uiso 1 1 calc GR
C118 C 0.95651(7) 0.44994(9) 0.81599(10) 0.0311(4) Uani 1 1 d .
H11A H 0.9361 0.4696 0.7774 0.047 Uiso 1 1 calc GR
H11B H 0.9866 0.4474 0.8110 0.047 Uiso 1 1 calc GR
H11C H 0.9581 0.4721 0.8559 0.047 Uiso 1 1 calc GR
C79 C 0.41780(6) 0.31936(9) 0.42844(10) 0.0308(4) Uani 1 1 d .
H79A H 0.4096 0.3432 0.4611 0.046 Uiso 1 1 calc GR
H79B H 0.3974 0.2859 0.4163 0.046 Uiso 1 1 calc GR
H79C H 0.4154 0.3428 0.3891 0.046 Uiso 1 1 calc GR
C21 C 0.28473(7) 0.37913(9) 0.15444(10) 0.0340(5) Uani 1 1 d .
H21 H 0.2789 0.3632 0.1089 0.041 Uiso 1 1 calc R
C125 C 0.73753(6) 0.30739(8) 0.72573(9) 0.0252(4) Uani 1 1 d .
H12J H 0.7235 0.3252 0.7562 0.038 Uiso 1 1 calc GR
H12K H 0.7202 0.2731 0.7052 0.038 Uiso 1 1 calc GR
H12L H 0.7381 0.3356 0.6914 0.038 Uiso 1 1 calc GR
C112 C 1.00760(7) 0.35375(9) 0.67238(11) 0.0339(4) Uani 1 1 d .
H11D H 1.0346 0.3366 0.6660 0.051 Uiso 1 1 calc GR
H11E H 1.0164 0.3826 0.7080 0.051 Uiso 1 1 calc GR
H11F H 0.9897 0.3727 0.6315 0.051 Uiso 1 1 calc GR
C140 C 0.70075(7) 0.46691(8) 0.67306(10) 0.0299(4) Uani 1 1 d .
H140 H 0.7276 0.4446 0.6833 0.036 Uiso 1 1 calc R
C28 C 0.33912(7) 0.31319(10) -0.01636(11) 0.0363(5) Uani 1 1 d .
H28A H 0.3595 0.2902 -0.0334 0.054 Uiso 1 1 calc GR
H28B H 0.3567 0.3392 0.0185 0.054 Uiso 1 1 calc GR
H28C H 0.3192 0.3363 -0.0522 0.054 Uiso 1 1 calc GR
C101 C 0.79111(7) 0.38624(9) 0.51231(9) 0.0316(4) Uani 1 1 d .
H10A H 0.7785 0.3479 0.4948 0.038 Uiso 1 1 calc R
H10B H 0.7758 0.4165 0.4802 0.038 Uiso 1 1 calc R
C117 C 0.96886(6) 0.35907(9) 0.88415(9) 0.0291(4) Uani 1 1 d .
H11G H 0.9666 0.3800 0.9231 0.044 Uiso 1 1 calc GR
H11H H 1.0001 0.3595 0.8839 0.044 Uiso 1 1 calc GR
H11I H 0.9590 0.3188 0.8855 0.044 Uiso 1 1 calc GR
C52 C 0.51968(7) 0.42530(9) 0.20112(10) 0.0328(5) Uani 1 1 d .
H52A H 0.5044 0.4567 0.1706 0.039 Uiso 1 1 calc R
H52B H 0.5501 0.4198 0.1969 0.039 Uiso 1 1 calc R
C113 C 1.00742(7) 0.27455(9) 0.75360(9) 0.0302(4) Uani 1 1 d .
H11J H 0.9884 0.2464 0.7670 0.045 Uiso 1 1 calc GR
H11K H 1.0191 0.3031 0.7890 0.045 Uiso 1 1 calc GR
H11L H 1.0326 0.2542 0.7450 0.045 Uiso 1 1 calc GR
C60 C 0.44622(7) 0.17189(10) 0.17760(10) 0.0337(5) Uani 1 1 d .
H60A H 0.4488 0.2109 0.1607 0.051 Uiso 1 1 calc GR
H60B H 0.4175 0.1684 0.1867 0.051 Uiso 1 1 calc GR
H60C H 0.4476 0.1428 0.1446 0.051 Uiso 1 1 calc GR
C84 C 0.63177(8) 0.07236(9) 0.62484(9) 0.0329(4) Uani 1 1 d .
H84A H 0.6023 0.0533 0.6123 0.049 Uiso 1 1 calc GR
H84B H 0.6395 0.0859 0.6706 0.049 Uiso 1 1 calc GR
H84C H 0.6545 0.0446 0.6208 0.049 Uiso 1 1 calc GR
C143 C 1.03527(7) 0.51750(10) 0.97824(11) 0.0364(5) Uani 1 1 d .
H143 H 1.0595 0.5295 0.9632 0.044 Uiso 1 1 calc R
C127 C 1.01403(6) 0.18614(9) 0.94463(9) 0.0272(4) Uani 1 1 d .
H12M H 1.0392 0.1618 0.9422 0.041 Uiso 1 1 calc GR
H12N H 1.0168 0.1938 0.9910 0.041 Uiso 1 1 calc GR
H12O H 1.0145 0.2231 0.9219 0.041 Uiso 1 1 calc GR
C139 C 0.66588(7) 0.44936(8) 0.69591(10) 0.0306(4) Uani 1 1 d .
H139 H 0.6690 0.4153 0.7222 0.037 Uiso 1 1 calc R
C131 C 1.02569(7) 0.04342(9) 0.84940(10) 0.0339(5) Uani 1 1 d .
H13G H 1.0485 0.0726 0.8704 0.051 Uiso 1 1 calc GR
H13H H 1.0384 0.0153 0.8255 0.051 Uiso 1 1 calc GR
H13I H 1.0162 0.0231 0.8833 0.051 Uiso 1 1 calc GR
C136 C 0.65711(7) 0.54899(9) 0.62000(10) 0.0302(4) Uani 1 1 d .
H136 H 0.6541 0.5832 0.5940 0.036 Uiso 1 1 calc R
C19 C 0.23093(8) 0.42857(8) 0.20541(9) 0.0351(5) Uani 1 1 d .
H19 H 0.2531 0.4575 0.2227 0.042 Uiso 1 1 calc R
C68 C 0.66859(7) 0.23427(10) 0.37364(10) 0.0340(5) Uani 1 1 d .
H68A H 0.6525 0.2105 0.3973 0.051 Uiso 1 1 calc GR
H68B H 0.6889 0.2611 0.4046 0.051 Uiso 1 1 calc GR
H68C H 0.6861 0.2089 0.3538 0.051 Uiso 1 1 calc GR
C130 C 0.93544(7) 0.01971(10) 0.75291(12) 0.0388(5) Uani 1 1 d .
H13J H 0.9260 0.0007 0.7876 0.058 Uiso 1 1 calc GR
H13K H 0.9503 -0.0087 0.7324 0.058 Uiso 1 1 calc GR
H13L H 0.9090 0.0356 0.7194 0.058 Uiso 1 1 calc GR
C8 C 0.12692(7) 0.36249(10) -0.11938(10) 0.0359(5) Uani 1 1 d .
H8 H 0.1003 0.3444 -0.1526 0.043 Uiso 1 1 calc R
C5 C 0.17549(7) 0.39856(8) 0.01601(9) 0.0282(4) Uani 1 1 d .
H5A H 0.2017 0.4174 0.0480 0.034 Uiso 1 1 calc R
H5B H 0.1544 0.3869 0.0400 0.034 Uiso 1 1 calc R
C144 C 1.04015(8) 0.46941(10) 1.01855(11) 0.0357(5) Uani 1 1 d .
H144 H 1.0677 0.4485 1.0313 0.043 Uiso 1 1 calc R
C18 C 0.19039(9) 0.43205(9) 0.21846(10) 0.0370(5) Uani 1 1 d .
H18 H 0.1845 0.4638 0.2431 0.044 Uiso 1 1 calc R
C34 C 0.12103(8) 0.17433(10) -0.14011(10) 0.0376(5) Uani 1 1 d .
H34A H 0.1215 0.2132 -0.1588 0.056 Uiso 1 1 calc GR
H34B H 0.0923 0.1685 -0.1315 0.056 Uiso 1 1 calc GR
H34C H 0.1245 0.1449 -0.1714 0.056 Uiso 1 1 calc GR
C41 C 0.34754(6) 0.18011(9) 0.27951(10) 0.0292(4) Uani 1 1 d .
H41A H 0.3715 0.1543 0.2754 0.044 Uiso 1 1 calc GR
H41B H 0.3531 0.1904 0.3260 0.044 Uiso 1 1 calc GR
H41C H 0.3470 0.2156 0.2537 0.044 Uiso 1 1 calc GR
C61 C 0.48385(7) 0.09917(9) 0.26516(11) 0.0338(4) Uani 1 1 d .
H61A H 0.4907 0.0723 0.2339 0.051 Uiso 1 1 calc GR
H61B H 0.4539 0.0905 0.2682 0.051 Uiso 1 1 calc GR
H61C H 0.5062 0.0946 0.3087 0.051 Uiso 1 1 calc GR
C72 C 0.64810(7) 0.42358(9) 0.46528(11) 0.0363(5) Uani 1 1 d .
H72A H 0.6281 0.4489 0.4319 0.054 Uiso 1 1 calc GR
H72B H 0.6744 0.4135 0.4518 0.054 Uiso 1 1 calc GR
H72C H 0.6579 0.4439 0.5078 0.054 Uiso 1 1 calc GR
C4 C 0.22430(7) 0.36396(9) -0.04859(11) 0.0331(4) Uani 1 1 d .
H4A H 0.2347 0.3301 -0.0686 0.040 Uiso 1 1 calc R
H4B H 0.2509 0.3822 -0.0166 0.040 Uiso 1 1 calc R
C27 C 0.34198(7) 0.23334(10) 0.06515(11) 0.0382(5) Uani 1 1 d .
H27A H 0.3237 0.2087 0.0844 0.057 Uiso 1 1 calc GR
H27B H 0.3620 0.2576 0.0997 0.057 Uiso 1 1 calc GR
H27C H 0.3600 0.2087 0.0454 0.057 Uiso 1 1 calc GR
C133 C 0.77200(7) 0.07630(9) 0.69666(11) 0.0373(5) Uani 1 1 d .
H13M H 0.7641 0.0589 0.6520 0.045 Uiso 1 1 calc R
H13N H 0.7447 0.0779 0.7108 0.045 Uiso 1 1 calc R
C7 C 0.11200(7) 0.41419(10) -0.08774(11) 0.0363(5) Uani 1 1 d .
H7A H 0.0905 0.4013 -0.0649 0.044 Uiso 1 1 calc R
H7B H 0.0965 0.4425 -0.1223 0.044 Uiso 1 1 calc R
C105 C 0.82124(7) 0.18767(10) 0.49083(10) 0.0368(5) Uani 1 1 d .
H10C H 0.8202 0.2298 0.4836 0.055 Uiso 1 1 calc GR
H10D H 0.7908 0.1730 0.4847 0.055 Uiso 1 1 calc GR
H10E H 0.8337 0.1687 0.4592 0.055 Uiso 1 1 calc GR
C35 C 0.16173(9) 0.10667(9) -0.04903(11) 0.0393(5) Uani 1 1 d .
H35A H 0.1711 0.0802 -0.0784 0.059 Uiso 1 1 calc GR
H35B H 0.1319 0.0952 -0.0473 0.059 Uiso 1 1 calc GR
H35C H 0.1835 0.1047 -0.0046 0.059 Uiso 1 1 calc GR
C3 C 0.14961(7) 0.31729(9) -0.06434(10) 0.0300(4) Uani 1 1 d .
H3A H 0.1276 0.3047 -0.0422 0.036 Uiso 1 1 calc R
H3B H 0.1587 0.2826 -0.0847 0.036 Uiso 1 1 calc R
C86 C 0.68532(7) 0.17411(9) 0.60162(11) 0.0363(5) Uani 1 1 d .
H86A H 0.7089 0.1500 0.5936 0.054 Uiso 1 1 calc GR
H86B H 0.6920 0.1805 0.6492 0.054 Uiso 1 1 calc GR
H86C H 0.6840 0.2116 0.5793 0.054 Uiso 1 1 calc GR
C88 C 0.42491(7) 0.08887(10) 0.40280(13) 0.0431(6) Uani 1 1 d .
H88A H 0.4091 0.0739 0.3580 0.052 Uiso 1 1 calc R
H88B H 0.4029 0.0932 0.4273 0.052 Uiso 1 1 calc R
C38 C 0.35657(7) 0.04513(10) 0.17985(12) 0.0405(5) Uani 1 1 d .
H38A H 0.3764 0.0769 0.1757 0.061 Uiso 1 1 calc GR
H38B H 0.3645 0.0096 0.1605 0.061 Uiso 1 1 calc GR
H38C H 0.3601 0.0385 0.2266 0.061 Uiso 1 1 calc GR
C90 C 0.49671(8) 0.08894(10) 0.48070(12) 0.0438(6) Uani 1 1 d .
H90A H 0.4893 0.0993 0.5212 0.053 Uiso 1 1 calc R
H90B H 0.5271 0.0715 0.4934 0.053 Uiso 1 1 calc R
C15 C 0.12114(8) 0.26665(10) 0.19398(11) 0.0382(5) Uani 1 1 d .
H15A H 0.1495 0.2542 0.2261 0.057 Uiso 1 1 calc GR
H15B H 0.1018 0.2327 0.1785 0.057 Uiso 1 1 calc GR
H15C H 0.1059 0.2943 0.2148 0.057 Uiso 1 1 calc GR
C82 C 0.61557(8) 0.07447(9) 0.35876(10) 0.0356(5) Uani 1 1 d .
H82A H 0.5832 0.0668 0.3449 0.053 Uiso 1 1 calc GR
H82B H 0.6305 0.0454 0.3391 0.053 Uiso 1 1 calc GR
H82C H 0.6210 0.1134 0.3441 0.053 Uiso 1 1 calc GR
C142 C 0.99528(8) 0.54847(9) 0.95951(11) 0.0354(5) Uani 1 1 d .
H142 H 0.9921 0.5817 0.9319 0.043 Uiso 1 1 calc R
C10 C 0.20127(8) 0.40860(11) -0.10352(11) 0.0418(5) Uani 1 1 d .
H10 H 0.2231 0.4209 -0.1267 0.050 Uiso 1 1 calc R
C9 C 0.16145(9) 0.37982(10) -0.15215(11) 0.0436(6) Uani 1 1 d .
H9A H 0.1716 0.3449 -0.1707 0.052 Uiso 1 1 calc R
H9B H 0.1476 0.4070 -0.1889 0.052 Uiso 1 1 calc R
C73 C 0.65203(7) 0.33143(10) 0.52909(11) 0.0360(5) Uani 1 1 d .
H73A H 0.6583 0.3535 0.5703 0.054 Uiso 1 1 calc GR
H73B H 0.6804 0.3218 0.5210 0.054 Uiso 1 1 calc GR
H73C H 0.6361 0.2955 0.5326 0.054 Uiso 1 1 calc GR
C11 C 0.18658(8) 0.46134(10) -0.07319(13) 0.0412(5) Uani 1 1 d .
H11M H 0.1730 0.4904 -0.1080 0.049 Uiso 1 1 calc R
H11N H 0.2130 0.4794 -0.0407 0.049 Uiso 1 1 calc R
C89 C 0.46292(8) 0.04846(10) 0.43907(13) 0.0439(6) Uani 1 1 d .
H89A H 0.4528 0.0200 0.4664 0.053 Uiso 1 1 calc R
H89B H 0.4750 0.0272 0.4078 0.053 Uiso 1 1 calc R
C106 C 0.85163(9) 0.10910(10) 0.57397(14) 0.0486(6) Uani 1 1 d .
H10F H 0.8657 0.0891 0.5448 0.073 Uiso 1 1 calc GR
H10G H 0.8207 0.0951 0.5652 0.073 Uiso 1 1 calc GR
H10H H 0.8688 0.1012 0.6201 0.073 Uiso 1 1 calc GR
C37 C 0.26386(8) -0.00293(10) 0.13944(13) 0.0428(5) Uani 1 1 d .
H37A H 0.2665 -0.0114 0.1856 0.064 Uiso 1 1 calc GR
H37B H 0.2759 -0.0356 0.1207 0.064 Uiso 1 1 calc GR
H37C H 0.2322 0.0029 0.1142 0.064 Uiso 1 1 calc GR
C129 C 0.99540(9) 0.11002(10) 0.72164(11) 0.0426(5) Uani 1 1 d .
H12P H 0.9703 0.1292 0.6889 0.064 Uiso 1 1 calc GR
H12Q H 1.0066 0.0781 0.7006 0.064 Uiso 1 1 calc GR
H12R H 1.0196 0.1382 0.7398 0.064 Uiso 1 1 calc GR
C16 C 0.08755(8) 0.31710(12) 0.08546(12) 0.0451(6) Uani 1 1 d .
H16A H 0.0729 0.3453 0.1065 0.068 Uiso 1 1 calc GR
H16B H 0.0674 0.2840 0.0692 0.068 Uiso 1 1 calc GR
H16C H 0.0945 0.3357 0.0484 0.068 Uiso 1 1 calc GR
C83 C 0.70120(8) 0.07695(14) 0.47303(13) 0.0581(8) Uani 1 1 d .
H83A H 0.7092 0.1175 0.4680 0.087 Uiso 1 1 calc GR
H83B H 0.7121 0.0521 0.4438 0.087 Uiso 1 1 calc GR
H83C H 0.7151 0.0647 0.5189 0.087 Uiso 1 1 calc GR
C22 C 0.30929(10) 0.43689(12) 0.15784(13) 0.0541(7) Uani 1 1 d .
H22A H 0.2890 0.4654 0.1295 0.081 Uiso 1 1 calc GR
H22B H 0.3356 0.4313 0.1428 0.081 Uiso 1 1 calc GR
H22C H 0.3190 0.4510 0.2035 0.081 Uiso 1 1 calc GR
C23 C 0.31529(9) 0.33650(12) 0.20212(16) 0.0548(7) Uani 1 1 d .
H23A H 0.3232 0.3521 0.2471 0.082 Uiso 1 1 calc GR
H23B H 0.3427 0.3306 0.1899 0.082 Uiso 1 1 calc GR
H23C H 0.2997 0.2992 0.2001 0.082 Uiso 1 1 calc GR
C36 C 0.29183(11) 0.07547(11) 0.04641(11) 0.0552(8) Uani 1 1 d .
H36A H 0.2614 0.0887 0.0222 0.083 Uiso 1 1 calc GR
H36B H 0.2979 0.0385 0.0278 0.083 Uiso 1 1 calc GR
H36C H 0.3137 0.1047 0.0426 0.083 Uiso 1 1 calc GR
C81 C 0.62662(13) -0.00642(10) 0.47178(14) 0.0636(9) Uani 1 1 d .
H81A H 0.6387 -0.0122 0.5196 0.095 Uiso 1 1 calc GR
H81B H 0.6409 -0.0339 0.4493 0.095 Uiso 1 1 calc GR
H81C H 0.5941 -0.0130 0.4573 0.095 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10 9 10 0.0834 -9.9652 9.0136 9.9718 0.1468 0.6885 -0.6848
-19 0 0 0.1445 -18.9923 0.0107 -0.0000 -0.1191 -0.4392 -0.8717
5 -10 -10 0.0663 4.9653 -10.0114 -9.9695 -0.2365 -0.8296 0.4762
20 -1 -1 0.1117 19.9887 -1.0121 -0.9970 0.0985 0.3678 0.9423
-9 -10 10 0.0750 -9.0019 -9.9996 10.0155 -0.9575 0.2271 -0.2446
15 -9 0 0.1016 14.9767 -9.0144 0.0207 -0.4321 0.1172 0.8750
3 12 -9 0.0599 3.0095 12.0045 -9.0209 1.0052 -0.2458 -0.0762
-16 8 1 0.1189 -15.9769 8.0145 0.9809 0.3357 -0.0968 -0.9041
0 15 1 0.0358 0.0300 15.0102 0.9648 0.8451 0.4516 -0.3153
1 -15 -1 0.0318 0.9696 -15.0107 -0.9648 -0.8388 -0.4284 0.3612
-13 -12 2 0.0911 -13.0150 -12.0002 2.0261 -0.8462 -0.4685 -0.3552
6 1 -14 0.0730 5.9805 0.9945 -13.9918 0.5393 -0.8020 0.3094
-3 -14 4 0.0278 -3.0201 -14.0068 4.0292 -0.9637 -0.1503 0.1373
1 15 -3 0.0446 1.0242 15.0088 -3.0322 0.9780 0.1986 -0.2537
4 -14 -6 0.0499 3.9635 -14.0127 -5.9633 -0.6032 -0.6787 0.4976
-7 13 6 0.0605 -6.9642 13.0138 5.9656 0.5260 0.5838 -0.6145
2 5 -13 0.0837 1.9911 4.9996 -13.0018 0.7164 -0.7235 0.0389
6 4 -13 0.0665 5.9876 3.9967 -12.9995 0.6830 -0.6565 0.2432
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
O3 Ca3 N8 112.74(5) . .
N7 Ca3 O3 110.17(5) . .
N7 Ca3 N8 56.19(5) . .
N9 Ca3 O3 97.93(5) . .
N9 Ca3 N8 146.20(5) . .
N9 Ca3 N7 126.56(5) . .
O1 Ca1 N2 112.85(5) . .
N1 Ca1 O1 115.98(5) . .
N1 Ca1 N2 56.09(5) . .
N3 Ca1 O1 100.80(5) . .
N3 Ca1 N1 124.43(5) . .
N3 Ca1 N2 141.43(5) . .
O2 Ca2 N5 111.53(5) . .
N4 Ca2 O2 110.74(5) . .
N4 Ca2 N5 56.26(5) . .
N6 Ca2 O2 102.05(5) . .
N6 Ca2 N5 142.31(5) . .
N6 Ca2 N4 126.29(5) . .
N9 Si6 C126 107.86(7) . .
N9 Si6 C128 116.44(8) . .
N9 Si6 C127 113.76(8) . .
C128 Si6 C126 104.15(9) . .
C127 Si6 C126 106.53(8) . .
C127 Si6 C128 107.26(9) . .
N3 Si2 C39 108.04(8) . .
N3 Si2 C40 114.81(8) . .
N3 Si2 C41 114.13(9) . .
C40 Si2 C39 106.20(9) . .
C41 Si2 C39 105.76(9) . .
C41 Si2 C40 107.26(9) . .
N9 Si5 C131 115.18(8) . .
N9 Si5 C130 111.53(9) . .
N9 Si5 C129 111.94(9) . .
C130 Si5 C131 104.78(10) . .
C129 Si5 C131 106.40(11) . .
C129 Si5 C130 106.36(11) . .
N3 Si1 C38 114.25(9) . .
N3 Si1 C37 112.07(9) . .
N3 Si1 C36 112.04(9) . .
C38 Si1 C37 104.31(11) . .
C36 Si1 C38 107.35(13) . .
C36 Si1 C37 106.19(13) . .
N6 Si4 C85 107.92(8) . .
N6 Si4 C84 115.76(8) . .
N6 Si4 C86 114.25(10) . .
C84 Si4 C85 105.90(9) . .
C86 Si4 C85 105.98(9) . .
C86 Si4 C84 106.31(10) . .
N6 Si3 C82 111.38(8) . .
N6 Si3 C83 113.42(10) . .
N6 Si3 C81 112.86(10) . .
C82 Si3 C83 107.06(12) . .
C82 Si3 C81 104.95(12) . .
C83 Si3 C81 106.62(16) . .
C45 O1 Ca1 120.22(10) . .
C45 O1 C42 106.55(13) . .
C42 O1 Ca1 132.95(10) . .
C135 O3 Ca3 121.36(10) . .
C135 O3 C132 108.02(13) . .
C132 O3 Ca3 130.42(10) . .
C87 O2 Ca2 131.78(11) . .
C90 O2 Ca2 120.64(11) . .
C90 O2 C87 107.18(14) . .
C46 N5 Ca2 94.02(10) . .
C46 N5 C69 128.09(14) . .
C69 N5 Ca2 137.27(10) . .
C114 N8 Ca3 136.84(10) . .
C91 N8 Ca3 93.81(10) . .
C91 N8 C114 128.69(14) . .
C91 N7 Ca3 96.89(10) . .
C91 N7 C102 129.35(14) . .
C102 N7 Ca3 129.44(10) . .
C1 N1 Ca1 97.11(10) . .
C1 N1 C24 131.39(14) . .
C24 N1 Ca1 131.35(11) . .
C46 N4 Ca2 97.10(10) . .
C46 N4 C57 129.40(14) . .
C57 N4 Ca2 131.86(11) . .
C1 N2 Ca1 93.90(10) . .
C1 N2 C12 129.16(14) . .
C12 N2 Ca1 136.30(10) . .
Si6 N9 Ca3 103.83(7) . .
Si6 N9 Si5 128.38(9) . .
Si5 N9 Ca3 127.78(7) . .
Si4 N6 Ca2 105.37(7) . .
Si4 N6 Si3 126.43(9) . .
Si3 N6 Ca2 128.06(8) . .
Si2 N3 Ca1 103.68(7) . .
Si2 N3 Si1 126.09(9) . .
Si1 N3 Ca1 130.10(8) . .
C115 C114 N8 119.87(15) . .
C122 C114 N8 120.43(15) . .
C122 C114 C115 119.19(15) . .
N8 C91 N7 112.79(14) . .
N8 C91 C92 123.89(14) . .
N7 C91 C92 122.74(14) . .
N5 C46 N4 112.08(14) . .
N5 C46 C47 123.98(14) . .
N4 C46 C47 123.52(14) . .
C114 C115 C116 121.16(15) . .
C119 C115 C114 119.10(16) . .
C119 C115 C116 119.71(15) . .
N1 C1 C2 122.00(14) . .
N2 C1 N1 111.71(14) . .
N2 C1 C2 125.79(15) . .
C93 C98 H98 109.3 . .
C97 C98 H98 109.3 . .
C97 C98 C93 110.17(14) . .
C97 C98 C99 109.24(15) . .
C99 C98 H98 109.3 . .
C99 C98 C93 109.45(14) . .
C70 C69 N5 119.75(15) . .
C70 C69 C77 119.44(15) . .
C77 C69 N5 120.34(15) . .
C57 C58 C59 120.61(15) . .
C62 C58 C57 119.17(17) . .
C62 C58 C59 120.21(16) . .
N2 C12 C20 120.18(16) . .
C13 C12 N2 119.73(15) . .
C13 C12 C20 119.80(16) . .
C98 C93 H93A 109.4 . .
C98 C93 H93B 109.4 . .
C98 C93 C92 111.16(13) . .
H93A C93 H93B 108.0 . .
C92 C93 H93A 109.4 . .
C92 C93 H93B 109.4 . .
C93 C92 C91 113.66(13) . .
C93 C92 C94 108.02(13) . .
C94 C92 C91 106.41(13) . .
C95 C92 C91 113.93(14) . .
C95 C92 C93 106.83(14) . .
C95 C92 C94 107.72(14) . .
C69 C70 C71 120.67(15) . .
C74 C70 C69 119.32(17) . .
C74 C70 C71 119.95(16) . .
C57 C65 C66 120.69(15) . .
C64 C65 C57 118.39(16) . .
C64 C65 C66 120.92(16) . .
C109 C110 C102 119.03(16) . .
C109 C110 C111 120.05(16) . .
C102 C110 C111 120.87(15) . .
N4 C57 C65 120.04(15) . .
C58 C57 N4 119.43(15) . .
C58 C57 C65 120.15(15) . .
C5 C2 C1 115.35(14) . .
C4 C2 C1 112.98(14) . .
C4 C2 C5 106.72(15) . .
C4 C2 C3 107.78(15) . .
C3 C2 C1 106.82(14) . .
C3 C2 C5 106.81(15) . .
C48 C47 C46 113.07(13) . .
C48 C47 C49 108.72(14) . .
C48 C47 C50 107.25(14) . .
C49 C47 C46 106.81(13) . .
C50 C47 C46 113.97(14) . .
C50 C47 C49 106.73(14) . .
C114 C122 C123 121.29(15) . .
C121 C122 C114 119.36(16) . .
C121 C122 C123 119.22(16) . .
C115 C116 H116 107.7 . .
C115 C116 C118 113.85(16) . .
C115 C116 C117 109.86(14) . .
C118 C116 H116 107.7 . .
C118 C116 C117 109.87(15) . .
C117 C116 H116 107.7 . .
C110 C109 H109 119.2 . .
C108 C109 C110 121.68(17) . .
C108 C109 H109 119.2 . .
C102 C103 C104 120.98(16) . .
C107 C103 C102 119.33(17) . .
C107 C103 C104 119.66(16) . .
C47 C48 H48A 109.4 . .
C47 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C53 C48 C47 111.05(14) . .
C53 C48 H48A 109.4 . .
C53 C48 H48B 109.4 . .
C47 C49 H49A 109.3 . .
C47 C49 H49B 109.3 . .
H49A C49 H49B 108.0 . .
C55 C49 C47 111.41(14) . .
C55 C49 H49A 109.3 . .
C55 C49 H49B 109.3 . .
N7 C102 C110 120.63(15) . .
N7 C102 C103 119.47(15) . .
C103 C102 C110 119.45(16) . .
C69 C77 C78 121.15(15) . .
C76 C77 C69 118.66(16) . .
C76 C77 C78 120.01(16) . .
C58 C59 H59 107.5 . .
C58 C59 C60 112.65(15) . .
C58 C59 C61 111.10(15) . .
C60 C59 H59 107.5 . .
C61 C59 H59 107.5 . .
C61 C59 C60 110.28(16) . .
C24 C32 C33 121.67(16) . .
C31 C32 C24 119.23(18) . .
C31 C32 C33 119.02(17) . .
C110 C111 H111 107.1 . .
C110 C111 C112 114.04(15) . .
C110 C111 C113 110.97(15) . .
C112 C111 H111 107.1 . .
C112 C111 C113 110.24(16) . .
C113 C111 H111 107.1 . .
C122 C121 H121 119.3 . .
C120 C121 C122 121.46(17) . .
C120 C121 H121 119.3 . .
O1 C45 H45A 110.9 . .
O1 C45 H45B 110.9 . .
O1 C45 C44 104.07(14) . .
H45A C45 H45B 109.0 . .
C44 C45 H45A 110.9 . .
C44 C45 H45B 110.9 . .
C12 C13 C14 121.22(16) . .
C17 C13 C12 119.15(18) . .
C17 C13 C14 119.62(18) . .
C121 C120 H120 120.4 . .
C121 C120 C119 119.16(16) . .
C119 C120 H120 120.4 . .
C92 C94 H94A 109.3 . .
C92 C94 H94B 109.3 . .
H94A C94 H94B 108.0 . .
C100 C94 C92 111.54(14) . .
C100 C94 H94A 109.3 . .
C100 C94 H94B 109.3 . .
C24 C25 C26 120.92(16) . .
C29 C25 C24 118.39(17) . .
C29 C25 C26 120.59(17) . .
C65 C64 H64 119.2 . .
C63 C64 C65 121.63(17) . .
C63 C64 H64 119.2 . .
C122 C123 H123 107.9 . .
C122 C123 C124 109.56(14) . .
C122 C123 C125 113.51(14) . .
C124 C123 H123 107.9 . .
C125 C123 H123 107.9 . .
C125 C123 C124 109.81(15) . .
C12 C20 C21 120.08(16) . .
C19 C20 C12 118.33(19) . .
C19 C20 C21 121.58(18) . .
C65 C66 H66 107.1 . .
C65 C66 C67 113.58(15) . .
C65 C66 C68 110.81(15) . .
C67 C66 H66 107.1 . .
C67 C66 C68 110.90(16) . .
C68 C66 H66 107.1 . .
Si6 C126 H12A 109.5 . .
Si6 C126 H12B 109.5 . .
Si6 C126 H12C 109.5 . .
H12A C126 H12B 109.5 . .
H12A C126 H12C 109.5 . .
H12B C126 H12C 109.5 . .
C77 C76 H76 119.2 . .
C75 C76 C77 121.67(17) . .
C75 C76 H76 119.2 . .
C58 C62 H62 119.3 . .
C63 C62 C58 121.33(17) . .
C63 C62 H62 119.3 . .
O3 C135 H13A 111.0 . .
O3 C135 H13B 111.0 . .
O3 C135 C134 103.88(14) . .
H13A C135 H13B 109.0 . .
C134 C135 H13A 111.0 . .
C134 C135 H13B 111.0 . .
N1 C24 C25 119.76(16) . .
C32 C24 N1 119.52(16) . .
C32 C24 C25 119.89(16) . .
C103 C107 H107 119.4 . .
C108 C107 C103 121.10(16) . .
C108 C107 H107 119.4 . .
C77 C78 H78 107.9 . .
C77 C78 C80 108.81(15) . .
C77 C78 C79 114.69(15) . .
C80 C78 H78 107.9 . .
C79 C78 H78 107.9 . .
C79 C78 C80 109.38(15) . .
C48 C53 H53 109.4 . .
C54 C53 C48 109.50(15) . .
C54 C53 H53 109.4 . .
C54 C53 C52 109.08(16) . .
C52 C53 C48 109.95(15) . .
C52 C53 H53 109.4 . .
C103 C104 H104 107.7 . .
C103 C104 C105 112.17(16) . .
C103 C104 C106 111.50(17) . .
C105 C104 H104 107.7 . .
C106 C104 H104 107.7 . .
C106 C104 C105 109.89(18) . .
C98 C97 H97A 110.0 . .
C98 C97 H97B 110.0 . .
H97A C97 H97B 108.3 . .
C96 C97 C98 108.60(15) . .
C96 C97 H97A 110.0 . .
C96 C97 H97B 110.0 . .
C92 C95 H95A 109.4 . .
C92 C95 H95B 109.4 . .
H95A C95 H95B 108.0 . .
C96 C95 C92 111.19(14) . .
C96 C95 H95A 109.4 . .
C96 C95 H95B 109.4 . .
C53 C54 H54A 109.7 . .
C53 C54 H54B 109.7 . .
C53 C54 C55 109.84(15) . .
H54A C54 H54B 108.2 . .
C55 C54 H54A 109.7 . .
C55 C54 H54B 109.7 . .
O1 C42 H42A 110.4 . .
O1 C42 H42B 110.4 . .
O1 C42 C43 106.45(14) . .
H42A C42 H42B 108.6 . .
C43 C42 H42A 110.4 . .
C43 C42 H42B 110.4 . .
C70 C71 H71 107.7 . .
C70 C71 C72 114.10(17) . .
C70 C71 C73 109.78(15) . .
C72 C71 H71 107.7 . .
C73 C71 H71 107.7 . .
C73 C71 C72 109.73(16) . .
C115 C119 H119 119.2 . .
C120 C119 C115 121.53(17) . .
C120 C119 H119 119.2 . .
C109 C108 H108 120.3 . .
C107 C108 C109 119.37(17) . .
C107 C108 H108 120.3 . .
C49 C55 H55 109.6 . .
C54 C55 C49 108.92(14) . .
C54 C55 H55 109.6 . .
C56 C55 C49 109.62(15) . .
C56 C55 C54 109.62(16) . .
C56 C55 H55 109.6 . .
C98 C99 H99A 109.7 . .
C98 C99 H99B 109.7 . .
H99A C99 H99B 108.2 . .
C100 C99 C98 109.79(15) . .
C100 C99 H99A 109.7 . .
C100 C99 H99B 109.7 . .
O2 C87 H87A 110.4 . .
O2 C87 H87B 110.4 . .
O2 C87 C88 106.41(15) . .
H87A C87 H87B 108.6 . .
C88 C87 H87A 110.4 . .
C88 C87 H87B 110.4 . .
C32 C31 H31 119.3 . .
C30 C31 C32 121.30(18) . .
C30 C31 H31 119.3 . .
C5 C6 H6 110.2 . .
C7 C6 H6 110.2 . .
C7 C6 C5 109.05(16) . .
C7 C6 C11 109.92(17) . .
C11 C6 H6 110.2 . .
C11 C6 C5 107.09(17) . .
C76 C75 H75 120.4 . .
C76 C75 C74 119.29(16) . .
C74 C75 H75 120.4 . .
C94 C100 H100 109.6 . .
C99 C100 C94 109.03(14) . .
C99 C100 H100 109.6 . .
C99 C100 C101 109.51(16) . .
C101 C100 C94 109.37(16) . .
C101 C100 H100 109.6 . .
C45 C44 H44A 111.1 . .
C45 C44 H44B 111.1 . .
C45 C44 C43 103.34(15) . .
H44A C44 H44B 109.1 . .
C43 C44 H44A 111.1 . .
C43 C44 H44B 111.1 . .
C135 C134 H13C 111.2 . .
C135 C134 H13D 111.2 . .
C135 C134 C133 102.61(15) . .
H13C C134 H13D 109.2 . .
C133 C134 H13C 111.2 . .
C133 C134 H13D 111.2 . .
C25 C29 H29 119.1 . .
C30 C29 C25 121.81(18) . .
C30 C29 H29 119.1 . .
C25 C26 H26 107.4 . .
C25 C26 C28 113.76(16) . .
C25 C26 C27 110.60(16) . .
C28 C26 H26 107.4 . .
C28 C26 C27 110.10(17) . .
C27 C26 H26 107.4 . .
C64 C63 C62 119.32(16) . .
C64 C63 H63 120.3 . .
C62 C63 H63 120.3 . .
C70 C74 H74 119.4 . .
C75 C74 C70 121.19(17) . .
C75 C74 H74 119.4 . .
Si4 C85 H85A 109.5 . .
Si4 C85 H85B 109.5 . .
Si4 C85 H85C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C13 C14 H14 107.1 . .
C13 C14 C15 111.38(16) . .
C13 C14 C16 113.18(17) . .
C15 C14 H14 107.1 . .
C16 C14 H14 107.1 . .
C16 C14 C15 110.75(17) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C42 C43 H43A 110.9 . .
C42 C43 H43B 110.9 . .
C44 C43 C42 104.42(15) . .
C44 C43 H43A 110.9 . .
C44 C43 H43B 110.9 . .
H43A C43 H43B 108.9 . .
C31 C30 C29 119.37(17) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
Si6 C128 H12D 109.5 . .
Si6 C128 H12E 109.5 . .
Si6 C128 H12F 109.5 . .
H12D C128 H12E 109.5 . .
H12D C128 H12F 109.5 . .
H12E C128 H12F 109.5 . .
C47 C50 H50A 109.3 . .
C47 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
C51 C50 C47 111.42(15) . .
C51 C50 H50A 109.3 . .
C51 C50 H50B 109.3 . .
C97 C96 C95 109.63(15) . .
C97 C96 H96 109.1 . .
C97 C96 C101 109.80(16) . .
C95 C96 H96 109.1 . .
C101 C96 C95 110.11(16) . .
C101 C96 H96 109.1 . .
C137 C138 H138 120.1 . .
C137 C138 C139 119.70(19) . .
C139 C138 H138 120.1 . .
O3 C132 H13E 110.4 . .
O3 C132 H13F 110.4 . .
O3 C132 C133 106.83(15) . .
H13E C132 H13F 108.6 . .
C133 C132 H13E 110.4 . .
C133 C132 H13F 110.4 . .
C32 C33 H33 107.7 . .
C32 C33 C34 113.39(16) . .
C32 C33 C35 110.39(17) . .
C34 C33 H33 107.7 . .
C35 C33 H33 107.7 . .
C35 C33 C34 109.66(17) . .
C50 C51 H51 109.2 . .
C56 C51 C50 109.81(15) . .
C56 C51 H51 109.2 . .
C52 C51 C50 109.78(16) . .
C52 C51 H51 109.2 . .
C52 C51 C56 109.71(16) . .
C13 C17 H17 119.5 . .
C18 C17 C13 121.1(2) . .
C18 C17 H17 119.5 . .
C138 C137 H137 119.8 . .
C138 C137 C136 120.35(19) . .
C136 C137 H137 119.8 . .
C123 C124 H12G 109.5 . .
C123 C124 H12H 109.5 . .
C123 C124 H12I 109.5 . .
H12G C124 H12H 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C140 C141 H141 120.1 . .
C140 C141 C136 119.74(19) . .
C136 C141 H141 120.1 . .
C55 C56 H56A 109.9 . .
C55 C56 H56B 109.9 . .
C51 C56 C55 108.97(15) . .
C51 C56 H56A 109.9 . .
C51 C56 H56B 109.9 . .
H56A C56 H56B 108.3 . .
Si2 C39 H39A 109.5 . .
Si2 C39 H39B 109.5 . .
Si2 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
Si2 C40 H40A 109.5 . .
Si2 C40 H40B 109.5 . .
Si2 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C116 C118 H11A 109.5 . .
C116 C118 H11B 109.5 . .
C116 C118 H11C 109.5 . .
H11A C118 H11B 109.5 . .
H11A C118 H11C 109.5 . .
H11B C118 H11C 109.5 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C20 C21 H21 107.6 . .
C20 C21 C22 114.4(2) . .
C20 C21 C23 110.37(17) . .
C22 C21 H21 107.6 . .
C23 C21 H21 107.6 . .
C23 C21 C22 109.1(2) . .
C123 C125 H12J 109.5 . .
C123 C125 H12K 109.5 . .
C123 C125 H12L 109.5 . .
H12J C125 H12K 109.5 . .
H12J C125 H12L 109.5 . .
H12K C125 H12L 109.5 . .
C111 C112 H11D 109.5 . .
C111 C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11D C112 H11E 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C141 C140 H140 119.9 . .
C141 C140 C139 120.24(19) . .
C139 C140 H140 119.9 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C100 C101 H10A 109.9 . .
C100 C101 H10B 109.9 . .
C96 C101 C100 109.10(15) . .
C96 C101 H10A 109.9 . .
C96 C101 H10B 109.9 . .
H10A C101 H10B 108.3 . .
C116 C117 H11G 109.5 . .
C116 C117 H11H 109.5 . .
C116 C117 H11I 109.5 . .
H11G C117 H11H 109.5 . .
H11G C117 H11I 109.5 . .
H11H C117 H11I 109.5 . .
C53 C52 H52A 109.9 . .
C53 C52 H52B 109.9 . .
C51 C52 C53 108.90(15) . .
C51 C52 H52A 109.9 . .
C51 C52 H52B 109.9 . .
H52A C52 H52B 108.3 . .
C111 C113 H11J 109.5 . .
C111 C113 H11K 109.5 . .
C111 C113 H11L 109.5 . .
H11J C113 H11K 109.5 . .
H11J C113 H11L 109.5 . .
H11K C113 H11L 109.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
Si4 C84 H84A 109.5 . .
Si4 C84 H84B 109.5 . .
Si4 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C144 C143 H143 119.8 . .
C144 C143 C142 120.5(2) . .
C142 C143 H143 119.8 . .
Si6 C127 H12M 109.5 . .
Si6 C127 H12N 109.5 . .
Si6 C127 H12O 109.5 . .
H12M C127 H12N 109.5 . .
H12M C127 H12O 109.5 . .
H12N C127 H12O 109.5 . .
C138 C139 H139 120.0 . .
C140 C139 C138 120.01(19) . .
C140 C139 H139 120.0 . .
Si5 C131 H13G 109.5 . .
Si5 C131 H13H 109.5 . .
Si5 C131 H13I 109.5 . .
H13G C131 H13H 109.5 . .
H13G C131 H13I 109.5 . .
H13H C131 H13I 109.5 . .
C137 C136 C141 119.96(19) . .
C137 C136 H136 120.0 . .
C141 C136 H136 120.0 . .
C20 C19 H19 119.2 . .
C18 C19 C20 121.62(19) . .
C18 C19 H19 119.2 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
Si5 C130 H13J 109.5 . .
Si5 C130 H13K 109.5 . .
Si5 C130 H13L 109.5 . .
H13J C130 H13K 109.5 . .
H13J C130 H13L 109.5 . .
H13K C130 H13L 109.5 . .
C7 C8 H8 109.8 . .
C7 C8 C3 108.63(17) . .
C7 C8 C9 111.29(19) . .
C3 C8 H8 109.8 . .
C9 C8 H8 109.8 . .
C9 C8 C3 107.39(18) . .
C2 C5 C6 112.60(15) . .
C2 C5 H5A 109.1 . .
C2 C5 H5B 109.1 . .
C6 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C143 C144 H144 120.0 . .
C143 C144 C142 120.0(2) . 3_767
C142 C144 H144 120.0 3_767 .
C17 C18 C19 119.75(18) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si2 C41 H41A 109.5 . .
Si2 C41 H41B 109.5 . .
Si2 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 C10 110.93(16) . .
H4A C4 H4B 108.0 . .
C10 C4 H4A 109.5 . .
C10 C4 H4B 109.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C134 C133 H13M 110.8 . .
C134 C133 H13N 110.8 . .
C132 C133 C134 104.65(15) . .
C132 C133 H13M 110.8 . .
C132 C133 H13N 110.8 . .
H13M C133 H13N 108.9 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C8 C7 C6 110.65(18) . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C104 C105 H10C 109.5 . .
C104 C105 H10D 109.5 . .
C104 C105 H10E 109.5 . .
H10C C105 H10D 109.5 . .
H10C C105 H10E 109.5 . .
H10D C105 H10E 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C2 C3 C8 111.57(16) . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C8 C3 H3A 109.3 . .
C8 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
Si4 C86 H86A 109.5 . .
Si4 C86 H86B 109.5 . .
Si4 C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C87 C88 H88A 110.8 . .
C87 C88 H88B 110.8 . .
C87 C88 C89 104.56(17) . .
H88A C88 H88B 108.9 . .
C89 C88 H88A 110.8 . .
C89 C88 H88B 110.8 . .
Si1 C38 H38A 109.5 . .
Si1 C38 H38B 109.5 . .
Si1 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O2 C90 H90A 110.9 . .
O2 C90 H90B 110.9 . .
O2 C90 C89 104.38(17) . .
H90A C90 H90B 108.9 . .
C89 C90 H90A 110.9 . .
C89 C90 H90B 110.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si3 C82 H82A 109.5 . .
Si3 C82 H82B 109.5 . .
Si3 C82 H82C 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C143 C142 C144 119.5(2) . 3_767
C143 C142 H142 120.2 . .
C144 C142 H142 120.2 3_767 .
C4 C10 H10 109.3 . .
C9 C10 C4 108.66(19) . .
C9 C10 H10 109.3 . .
C9 C10 C11 110.5(2) . .
C11 C10 C4 109.80(19) . .
C11 C10 H10 109.3 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C10 C9 C8 110.84(18) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C6 C11 H11M 109.7 . .
C6 C11 H11N 109.7 . .
C10 C11 C6 109.76(18) . .
C10 C11 H11M 109.7 . .
C10 C11 H11N 109.7 . .
H11M C11 H11N 108.2 . .
C88 C89 H89A 111.2 . .
C88 C89 H89B 111.2 . .
C90 C89 C88 102.82(18) . .
C90 C89 H89A 111.2 . .
C90 C89 H89B 111.2 . .
H89A C89 H89B 109.1 . .
C104 C106 H10F 109.5 . .
C104 C106 H10G 109.5 . .
C104 C106 H10H 109.5 . .
H10F C106 H10G 109.5 . .
H10F C106 H10H 109.5 . .
H10G C106 H10H 109.5 . .
Si1 C37 H37A 109.5 . .
Si1 C37 H37B 109.5 . .
Si1 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si5 C129 H12P 109.5 . .
Si5 C129 H12Q 109.5 . .
Si5 C129 H12R 109.5 . .
H12P C129 H12Q 109.5 . .
H12P C129 H12R 109.5 . .
H12Q C129 H12R 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si3 C83 H83A 109.5 . .
Si3 C83 H83B 109.5 . .
Si3 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si1 C36 H36A 109.5 . .
Si1 C36 H36B 109.5 . .
Si1 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si3 C81 H81A 109.5 . .
Si3 C81 H81B 109.5 . .
Si3 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca3 O3 2.3354(12) .
Ca3 N8 2.4042(13) .
Ca3 N7 2.3347(14) .
Ca3 N9 2.3052(14) .
Ca1 O1 2.3623(12) .
Ca1 N1 2.3186(14) .
Ca1 N2 2.3977(14) .
Ca1 N3 2.2970(14) .
Ca2 O2 2.3482(13) .
Ca2 N5 2.3950(14) .
Ca2 N4 2.3260(14) .
Ca2 N6 2.2985(14) .
Si6 N9 1.6861(14) .
Si6 C126 1.9056(18) .
Si6 C128 1.8845(19) .
Si6 C127 1.8749(19) .
Si2 N3 1.6855(15) .
Si2 C39 1.9019(19) .
Si2 C40 1.8834(19) .
Si2 C41 1.8772(19) .
Si5 N9 1.6979(15) .
Si5 C131 1.883(2) .
Si5 C130 1.882(2) .
Si5 C129 1.874(2) .
Si1 N3 1.6979(15) .
Si1 C38 1.876(2) .
Si1 C37 1.885(2) .
Si1 C36 1.869(2) .
Si4 N6 1.6869(15) .
Si4 C85 1.8994(19) .
Si4 C84 1.883(2) .
Si4 C86 1.872(2) .
Si3 N6 1.6961(15) .
Si3 C82 1.870(2) .
Si3 C83 1.874(2) .
Si3 C81 1.883(2) .
O1 C45 1.446(2) .
O1 C42 1.455(2) .
O3 C135 1.445(2) .
O3 C132 1.457(2) .
O2 C87 1.452(2) .
O2 C90 1.448(2) .
N5 C46 1.342(2) .
N5 C69 1.421(2) .
N8 C114 1.423(2) .
N8 C91 1.339(2) .
N7 C91 1.341(2) .
N7 C102 1.412(2) .
N1 C1 1.347(2) .
N1 C24 1.413(2) .
N4 C46 1.343(2) .
N4 C57 1.412(2) .
N2 C1 1.334(2) .
N2 C12 1.413(2) .
C114 C115 1.417(2) .
C114 C122 1.413(2) .
C91 C92 1.562(2) .
C46 C47 1.563(2) .
C115 C116 1.520(2) .
C115 C119 1.394(3) .
C1 C2 1.565(2) .
C98 H98 1.0000 .
C98 C93 1.532(2) .
C98 C97 1.532(2) .
C98 C99 1.532(3) .
C69 C70 1.412(2) .
C69 C77 1.417(2) .
C58 C57 1.409(2) .
C58 C59 1.518(3) .
C58 C62 1.390(2) .
C12 C13 1.410(3) .
C12 C20 1.415(3) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C93 C92 1.548(2) .
C92 C94 1.551(2) .
C92 C95 1.545(2) .
C70 C71 1.523(3) .
C70 C74 1.390(3) .
C65 C57 1.417(2) .
C65 C64 1.397(3) .
C65 C66 1.522(2) .
C110 C109 1.387(3) .
C110 C102 1.414(2) .
C110 C111 1.519(2) .
C2 C5 1.554(2) .
C2 C4 1.539(3) .
C2 C3 1.552(2) .
C47 C48 1.540(2) .
C47 C49 1.551(2) .
C47 C50 1.547(2) .
C122 C121 1.395(2) .
C122 C123 1.521(2) .
C116 H116 1.0000 .
C116 C118 1.530(2) .
C116 C117 1.530(3) .
C109 H109 0.9500 .
C109 C108 1.386(3) .
C103 C102 1.413(2) .
C103 C107 1.396(3) .
C103 C104 1.518(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C53 1.539(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 C55 1.539(2) .
C77 C76 1.396(3) .
C77 C78 1.517(2) .
C59 H59 1.0000 .
C59 C60 1.532(2) .
C59 C61 1.526(3) .
C32 C24 1.406(3) .
C32 C31 1.403(3) .
C32 C33 1.520(3) .
C111 H111 1.0000 .
C111 C112 1.530(3) .
C111 C113 1.533(3) .
C121 H121 0.9500 .
C121 C120 1.381(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C44 1.508(3) .
C13 C14 1.515(3) .
C13 C17 1.394(3) .
C120 H120 0.9500 .
C120 C119 1.388(3) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C94 C100 1.535(2) .
C25 C24 1.419(3) .
C25 C29 1.397(3) .
C25 C26 1.516(3) .
C64 H64 0.9500 .
C64 C63 1.386(3) .
C123 H123 1.0000 .
C123 C124 1.535(2) .
C123 C125 1.532(2) .
C20 C21 1.511(3) .
C20 C19 1.394(3) .
C66 H66 1.0000 .
C66 C67 1.524(3) .
C66 C68 1.531(3) .
C126 H12A 0.9800 .
C126 H12B 0.9800 .
C126 H12C 0.9800 .
C76 H76 0.9500 .
C76 C75 1.381(3) .
C62 H62 0.9500 .
C62 C63 1.387(3) .
C135 H13A 0.9900 .
C135 H13B 0.9900 .
C135 C134 1.515(3) .
C107 H107 0.9500 .
C107 C108 1.381(3) .
C78 H78 1.0000 .
C78 C80 1.539(2) .
C78 C79 1.527(2) .
C53 H53 1.0000 .
C53 C54 1.531(3) .
C53 C52 1.533(3) .
C104 H104 1.0000 .
C104 C105 1.534(3) .
C104 C106 1.522(3) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C97 C96 1.528(3) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C95 C96 1.538(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 C55 1.532(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.534(3) .
C71 H71 1.0000 .
C71 C72 1.530(3) .
C71 C73 1.526(3) .
C119 H119 0.9500 .
C108 H108 0.9500 .
C55 H55 1.0000 .
C55 C56 1.528(3) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C99 C100 1.530(3) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C87 C88 1.512(3) .
C31 H31 0.9500 .
C31 C30 1.375(3) .
C6 H6 1.0000 .
C6 C5 1.556(3) .
C6 C7 1.511(3) .
C6 C11 1.545(3) .
C75 H75 0.9500 .
C75 C74 1.389(3) .
C100 H100 1.0000 .
C100 C101 1.531(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C43 1.529(3) .
C134 H13C 0.9900 .
C134 H13D 0.9900 .
C134 C133 1.525(3) .
C29 H29 0.9500 .
C29 C30 1.387(3) .
C26 H26 1.0000 .
C26 C28 1.527(3) .
C26 C27 1.535(3) .
C63 H63 0.9500 .
C74 H74 0.9500 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C14 H14 1.0000 .
C14 C15 1.526(3) .
C14 C16 1.521(3) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C30 H30 0.9500 .
C128 H12D 0.9800 .
C128 H12E 0.9800 .
C128 H12F 0.9800 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.539(2) .
C96 H96 1.0000 .
C96 C101 1.530(3) .
C138 H138 0.9500 .
C138 C137 1.381(3) .
C138 C139 1.389(3) .
C132 H13E 0.9900 .
C132 H13F 0.9900 .
C132 C133 1.512(3) .
C33 H33 1.0000 .
C33 C34 1.535(3) .
C33 C35 1.529(3) .
C51 H51 1.0000 .
C51 C56 1.527(3) .
C51 C52 1.527(3) .
C17 H17 0.9500 .
C17 C18 1.375(3) .
C137 H137 0.9500 .
C137 C136 1.383(3) .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C141 H141 0.9500 .
C141 C140 1.381(3) .
C141 C136 1.391(3) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C118 H11A 0.9800 .
C118 H11B 0.9800 .
C118 H11C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C21 H21 1.0000 .
C21 C22 1.524(3) .
C21 C23 1.518(4) .
C125 H12J 0.9800 .
C125 H12K 0.9800 .
C125 H12L 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C140 H140 0.9500 .
C140 C139 1.385(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C117 H11G 0.9800 .
C117 H11H 0.9800 .
C117 H11I 0.9800 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C113 H11J 0.9800 .
C113 H11K 0.9800 .
C113 H11L 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C143 H143 0.9500 .
C143 C144 1.379(3) .
C143 C142 1.386(3) .
C127 H12M 0.9800 .
C127 H12N 0.9800 .
C127 H12O 0.9800 .
C139 H139 0.9500 .
C131 H13G 0.9800 .
C131 H13H 0.9800 .
C131 H13I 0.9800 .
C136 H136 0.9500 .
C19 H19 0.9500 .
C19 C18 1.382(4) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C130 H13J 0.9800 .
C130 H13K 0.9800 .
C130 H13L 0.9800 .
C8 H8 1.0000 .
C8 C7 1.510(3) .
C8 C3 1.563(3) .
C8 C9 1.510(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C144 H144 0.9500 .
C144 C142 1.391(3) 3_767
C18 H18 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C10 1.555(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C133 H13M 0.9900 .
C133 H13N 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C105 H10C 0.9800 .
C105 H10D 0.9800 .
C105 H10E 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C88 C89 1.518(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C90 C89 1.480(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C142 C144 1.391(3) 3_767
C142 H142 0.9500 .
C10 H10 1.0000 .
C10 C9 1.504(4) .
C10 C11 1.510(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C11 H11M 0.9900 .
C11 H11N 0.9900 .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C106 H10F 0.9800 .
C106 H10G 0.9800 .
C106 H10H 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C129 H12P 0.9800 .
C129 H12Q 0.9800 .
C129 H12R 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
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_4
Ca3 O3 C135 C134 -142.13(12) .
Ca3 O3 C132 C133 159.50(14) .
Ca3 N8 C114 C115 103.39(17) .
Ca3 N8 C114 C122 -68.3(2) .
Ca3 N8 C91 N7 -5.37(14) .
Ca3 N8 C91 C92 166.05(13) .
Ca3 N7 C91 N8 5.56(14) .
Ca3 N7 C91 C92 -165.98(13) .
Ca3 N7 C102 C110 -87.44(18) .
Ca3 N7 C102 C103 84.78(18) .
Ca1 O1 C45 C44 -136.00(13) .
Ca1 O1 C42 C43 149.08(12) .
Ca1 N1 C1 N2 10.61(14) .
Ca1 N1 C1 C2 -161.65(13) .
Ca1 N1 C24 C32 73.2(2) .
Ca1 N1 C24 C25 -96.34(18) .
Ca1 N2 C1 N1 -10.20(14) .
Ca1 N2 C1 C2 161.70(14) .
Ca1 N2 C12 C13 -63.6(2) .
Ca1 N2 C12 C20 110.31(17) .
Ca2 O2 C87 C88 156.11(15) .
Ca2 O2 C90 C89 -138.86(16) .
Ca2 N5 C46 N4 -6.85(14) .
Ca2 N5 C46 C47 165.94(13) .
Ca2 N5 C69 C70 102.83(18) .
Ca2 N5 C69 C77 -69.2(2) .
Ca2 N4 C46 N5 7.10(14) .
Ca2 N4 C46 C47 -165.74(13) .
Ca2 N4 C57 C58 81.37(19) .
Ca2 N4 C57 C65 -91.53(18) .
O1 C45 C44 C43 -36.9(2) .
O1 C42 C43 C44 1.2(2) .
O3 C135 C134 C133 -37.4(2) .
O3 C132 C133 C134 -8.7(2) .
O2 C87 C88 C89 -7.6(2) .
O2 C90 C89 C88 -38.3(3) .
N5 C46 C47 C48 57.8(2) .
N5 C46 C47 C49 -61.79(19) .
N5 C46 C47 C50 -179.40(15) .
N5 C69 C70 C71 -1.7(2) .
N5 C69 C70 C74 -178.80(15) .
N5 C69 C77 C76 179.37(15) .
N5 C69 C77 C78 4.2(2) .
N8 C114 C115 C116 1.7(2) .
N8 C114 C115 C119 -176.33(15) .
N8 C114 C122 C121 176.77(15) .
N8 C114 C122 C123 1.0(2) .
N8 C91 C92 C93 56.2(2) .
N8 C91 C92 C94 -62.57(19) .
N8 C91 C92 C95 178.87(15) .
N7 C91 C92 C93 -133.23(16) .
N7 C91 C92 C94 108.02(17) .
N7 C91 C92 C95 -10.5(2) .
N1 C1 C2 C5 174.04(16) .
N1 C1 C2 C4 -62.8(2) .
N1 C1 C2 C3 55.5(2) .
N4 C46 C47 C48 -130.24(16) .
N4 C46 C47 C49 110.20(17) .
N4 C46 C47 C50 -7.4(2) .
N2 C1 C2 C5 2.9(2) .
N2 C1 C2 C4 126.05(18) .
N2 C1 C2 C3 -115.61(18) .
N2 C12 C13 C14 -0.7(2) .
N2 C12 C13 C17 -179.94(16) .
N2 C12 C20 C21 0.6(2) .
N2 C12 C20 C19 -179.34(16) .
C114 N8 C91 N7 -177.26(15) .
C114 N8 C91 C92 -5.8(3) .
C114 C115 C116 C118 139.50(16) .
C114 C115 C116 C117 -96.81(18) .
C114 C115 C119 C120 0.8(3) .
C114 C122 C121 C120 -1.8(3) .
C114 C122 C123 C124 102.36(18) .
C114 C122 C123 C125 -134.50(16) .
C91 N8 C114 C115 -88.5(2) .
C91 N8 C114 C122 99.8(2) .
C91 N7 C102 C110 63.6(2) .
C91 N7 C102 C103 -124.14(18) .
C91 C92 C94 C100 179.79(14) .
C91 C92 C95 C96 174.78(15) .
C46 N5 C69 C70 -88.7(2) .
C46 N5 C69 C77 99.2(2) .
C46 N4 C57 C58 -116.72(19) .
C46 N4 C57 C65 70.4(2) .
C46 C47 C48 C53 -175.22(14) .
C46 C47 C49 C55 179.43(13) .
C46 C47 C50 C51 175.76(15) .
C115 C114 C122 C121 5.0(2) .
C115 C114 C122 C123 -170.81(15) .
C1 N1 C24 C32 -112.2(2) .
C1 N1 C24 C25 78.3(2) .
C1 N2 C12 C13 104.7(2) .
C1 N2 C12 C20 -81.4(2) .
C1 C2 C5 C6 -174.60(15) .
C1 C2 C4 C10 174.71(16) .
C1 C2 C3 C8 -179.09(15) .
C98 C93 C92 C91 -175.11(14) .
C98 C93 C92 C94 -57.28(18) .
C98 C93 C92 C95 58.37(18) .
C98 C97 C96 C95 -59.7(2) .
C98 C97 C96 C101 61.34(19) .
C98 C99 C100 C94 60.13(19) .
C98 C99 C100 C101 -59.50(19) .
C69 N5 C46 N4 -179.05(15) .
C69 N5 C46 C47 -6.2(3) .
C69 C70 C71 C72 147.10(17) .
C69 C70 C71 C73 -89.3(2) .
C69 C70 C74 C75 1.6(3) .
C69 C77 C76 C75 -2.9(3) .
C69 C77 C78 C80 102.43(18) .
C69 C77 C78 C79 -134.71(17) .
C58 C62 C63 C64 0.4(3) .
C12 N2 C1 N1 177.89(16) .
C12 N2 C1 C2 -10.2(3) .
C12 C13 C14 C15 122.52(18) .
C12 C13 C14 C16 -111.9(2) .
C12 C13 C17 C18 -2.6(3) .
C12 C20 C21 C22 154.35(18) .
C12 C20 C21 C23 -82.2(2) .
C12 C20 C19 C18 1.3(3) .
C93 C98 C97 C96 59.61(19) .
C93 C98 C99 C100 -60.51(18) .
C93 C92 C94 C100 57.40(18) .
C93 C92 C95 C96 -58.86(19) .
C92 C94 C100 C99 -59.53(19) .
C92 C94 C100 C101 60.19(19) .
C92 C95 C96 C97 61.3(2) .
C92 C95 C96 C101 -59.7(2) .
C70 C69 C77 C76 7.3(2) .
C70 C69 C77 C78 -167.86(15) .
C65 C64 C63 C62 0.0(3) .
C110 C109 C108 C107 1.1(3) .
C57 N4 C46 N5 -159.43(16) .
C57 N4 C46 C47 27.7(3) .
C57 C58 C59 C60 127.47(18) .
C57 C58 C59 C61 -108.23(18) .
C57 C58 C62 C63 -0.7(3) .
C57 C65 C64 C63 -0.1(3) .
C57 C65 C66 C67 -140.39(17) .
C57 C65 C66 C68 94.01(19) .
C2 C4 C10 C9 -60.1(2) .
C2 C4 C10 C11 60.9(2) .
C47 C48 C53 C54 59.3(2) .
C47 C48 C53 C52 -60.5(2) .
C47 C49 C55 C54 -59.21(18) .
C47 C49 C55 C56 60.72(19) .
C47 C50 C51 C56 -60.5(2) .
C47 C50 C51 C52 60.2(2) .
C122 C114 C115 C116 173.58(15) .
C122 C114 C115 C119 -4.5(2) .
C122 C121 C120 C119 -1.8(3) .
C116 C115 C119 C120 -177.26(16) .
C109 C110 C102 N7 170.35(15) .
C109 C110 C102 C103 -1.9(2) .
C109 C110 C111 C112 38.5(2) .
C109 C110 C111 C113 -86.7(2) .
C103 C107 C108 C109 -1.0(3) .
C48 C47 C49 C55 57.11(18) .
C48 C47 C50 C51 -58.28(19) .
C48 C53 C54 C55 -60.6(2) .
C48 C53 C52 C51 59.7(2) .
C49 C47 C48 C53 -56.78(18) .
C49 C47 C50 C51 58.10(19) .
C49 C55 C56 C51 -59.9(2) .
C102 N7 C91 N8 -152.34(16) .
C102 N7 C91 C92 36.1(2) .
C102 C110 C109 C108 0.4(3) .
C102 C110 C111 C112 -143.98(17) .
C102 C110 C111 C113 90.80(19) .
C102 C103 C107 C108 -0.5(3) .
C102 C103 C104 C105 120.85(18) .
C102 C103 C104 C106 -115.4(2) .
C77 C69 C70 C71 170.45(15) .
C77 C69 C70 C74 -6.6(2) .
C77 C76 C75 C74 -2.1(3) .
C59 C58 C57 N4 8.6(2) .
C59 C58 C57 C65 -178.48(15) .
C59 C58 C62 C63 178.42(16) .
C32 C31 C30 C29 0.1(3) .
C111 C110 C109 C108 177.90(16) .
C111 C110 C102 N7 -7.2(2) .
C111 C110 C102 C103 -179.38(15) .
C121 C122 C123 C124 -73.4(2) .
C121 C122 C123 C125 49.7(2) .
C121 C120 C119 C115 2.3(3) .
C45 O1 C42 C43 -24.71(19) .
C45 C44 C43 C42 21.4(2) .
C13 C12 C20 C21 174.48(16) .
C13 C12 C20 C19 -5.5(2) .
C13 C17 C18 C19 -1.6(3) .
C94 C92 C95 C96 56.98(19) .
C94 C100 C101 C96 -60.0(2) .
C25 C29 C30 C31 -0.3(3) .
C64 C65 C57 N4 172.58(15) .
C64 C65 C57 C58 -0.3(2) .
C64 C65 C66 C67 40.5(2) .
C64 C65 C66 C68 -85.1(2) .
C123 C122 C121 C120 174.05(16) .
C20 C12 C13 C14 -174.65(16) .
C20 C12 C13 C17 6.2(2) .
C20 C19 C18 C17 2.3(3) .
C66 C65 C57 N4 -6.5(2) .
C66 C65 C57 C58 -179.36(15) .
C66 C65 C64 C63 179.04(16) .
C126 Si6 N9 Ca3 11.86(9) .
C126 Si6 N9 Si5 -167.07(11) .
C76 C77 C78 C80 -72.6(2) .
C76 C77 C78 C79 50.2(2) .
C76 C75 C74 C70 2.8(3) .
C62 C58 C57 N4 -172.26(15) .
C62 C58 C57 C65 0.6(2) .
C62 C58 C59 C60 -51.6(2) .
C62 C58 C59 C61 72.7(2) .
C135 O3 C132 C133 -15.3(2) .
C135 C134 C133 C132 27.9(2) .
C24 N1 C1 N2 -165.32(17) .
C24 N1 C1 C2 22.4(3) .
C24 C32 C31 C30 0.6(3) .
C24 C32 C33 C34 132.60(18) .
C24 C32 C33 C35 -103.90(19) .
C24 C25 C29 C30 -0.4(3) .
C24 C25 C26 C28 -141.95(17) .
C24 C25 C26 C27 93.5(2) .
C107 C103 C102 N7 -170.36(15) .
C107 C103 C102 C110 2.0(2) .
C107 C103 C104 C105 -57.4(2) .
C107 C103 C104 C106 66.3(2) .
C78 C77 C76 C75 172.28(16) .
C53 C54 C55 C49 60.39(19) .
C53 C54 C55 C56 -59.54(19) .
C104 C103 C102 N7 11.3(2) .
C104 C103 C102 C110 -176.35(15) .
C104 C103 C107 C108 177.80(16) .
C97 C98 C93 C92 -60.41(19) .
C97 C98 C99 C100 60.20(18) .
C97 C96 C101 C100 -60.78(19) .
C95 C92 C94 C100 -57.66(18) .
C95 C96 C101 C100 60.0(2) .
C54 C53 C52 C51 -60.41(19) .
C54 C55 C56 C51 59.63(19) .
C42 O1 C45 C44 38.75(19) .
C71 C70 C74 C75 -175.53(16) .
C119 C115 C116 C118 -42.4(2) .
C119 C115 C116 C117 81.3(2) .
C99 C98 C93 C92 59.73(18) .
C99 C98 C97 C96 -60.66(18) .
C99 C100 C101 C96 59.41(19) .
C87 O2 C90 C89 34.7(2) .
C87 C88 C89 C90 27.9(3) .
C31 C32 C24 N1 -170.86(16) .
C31 C32 C24 C25 -1.3(2) .
C31 C32 C33 C34 -50.8(2) .
C31 C32 C33 C35 72.7(2) .
C29 C25 C24 N1 170.72(15) .
C29 C25 C24 C32 1.2(2) .
C29 C25 C26 C28 41.8(2) .
C29 C25 C26 C27 -82.7(2) .
C26 C25 C24 N1 -5.6(2) .
C26 C25 C24 C32 -175.17(16) .
C26 C25 C29 C30 175.95(17) .
C74 C70 C71 C72 -35.8(2) .
C74 C70 C71 C73 87.8(2) .
C85 Si4 N6 Ca2 12.74(10) .
C85 Si4 N6 Si3 -171.33(11) .
C14 C13 C17 C18 178.16(17) .
C128 Si6 N9 Ca3 128.41(8) .
C128 Si6 N9 Si5 -50.52(14) .
C50 C47 C48 C53 58.29(18) .
C50 C47 C49 C55 -58.29(18) .
C50 C51 C56 C55 59.8(2) .
C50 C51 C52 C53 -59.3(2) .
C138 C137 C136 C141 -0.1(3) .
C132 O3 C135 C134 33.24(19) .
C33 C32 C24 N1 5.7(2) .
C33 C32 C24 C25 175.28(16) .
C33 C32 C31 C30 -176.03(17) .
C17 C13 C14 C15 -58.3(2) .
C17 C13 C14 C16 67.3(2) .
C137 C138 C139 C140 -0.5(3) .
C141 C140 C139 C138 0.6(3) .
C56 C51 C52 C53 61.42(19) .
C39 Si2 N3 Ca1 13.70(10) .
C39 Si2 N3 Si1 -162.55(11) .
C40 Si2 N3 Ca1 131.97(8) .
C40 Si2 N3 Si1 -44.27(14) .
C21 C20 C19 C18 -178.67(18) .
C140 C141 C136 C137 0.2(3) .
C52 C53 C54 C55 59.74(19) .
C52 C51 C56 C55 -60.94(19) .
C84 Si4 N6 Ca2 131.14(9) .
C84 Si4 N6 Si3 -52.93(15) .
C127 Si6 N9 Ca3 -106.08(8) .
C127 Si6 N9 Si5 74.99(13) .
C139 C138 C137 C136 0.2(3) .
C131 Si5 N9 Ca3 170.05(10) .
C131 Si5 N9 Si6 -11.26(16) .
C136 C141 C140 C139 -0.5(3) .
C19 C20 C21 C22 -25.7(3) .
C19 C20 C21 C23 97.7(2) .
C130 Si5 N9 Ca3 -70.70(13) .
C130 Si5 N9 Si6 107.98(13) .
C5 C2 C4 C10 -57.5(2) .
C5 C2 C3 C8 57.0(2) .
C5 C6 C7 C8 -60.2(2) .
C5 C6 C11 C10 60.4(2) .
C144 C143 C142 C144 -0.3(3) 3_767
C41 Si2 N3 Ca1 -103.62(9) .
C41 Si2 N3 Si1 80.14(13) .
C4 C2 C5 C6 59.0(2) .
C4 C2 C3 C8 -57.4(2) .
C4 C10 C9 C8 62.8(2) .
C4 C10 C11 C6 -61.6(2) .
C7 C6 C5 C2 58.4(2) .
C7 C6 C11 C10 -57.9(2) .
C7 C8 C3 C2 -60.8(2) .
C7 C8 C9 C10 56.7(2) .
C3 C2 C5 C6 -56.1(2) .
C3 C2 C4 C10 56.9(2) .
C3 C8 C7 C6 61.4(2) .
C3 C8 C9 C10 -62.1(2) .
C86 Si4 N6 Ca2 -104.84(9) .
C86 Si4 N6 Si3 71.09(14) .
C38 Si1 N3 Ca1 149.92(12) .
C38 Si1 N3 Si2 -34.86(16) .
C90 O2 C87 C88 -16.4(2) .
C82 Si3 N6 Ca2 1.55(14) .
C82 Si3 N6 Si4 -173.47(12) .
C142 C143 C144 C142 0.3(3) 3_767
C9 C8 C7 C6 -56.6(2) .
C9 C8 C3 C2 59.7(2) .
C9 C10 C11 C6 58.3(2) .
C11 C6 C5 C2 -60.5(2) .
C11 C6 C7 C8 57.0(2) .
C11 C10 C9 C8 -57.8(2) .
C37 Si1 N3 Ca1 -91.71(13) .
C37 Si1 N3 Si2 83.52(14) .
C129 Si5 N9 Ca3 48.33(14) .
C129 Si5 N9 Si6 -132.98(13) .
C83 Si3 N6 Ca2 122.40(14) .
C83 Si3 N6 Si4 -52.61(17) .
C36 Si1 N3 Ca1 27.55(16) .
C36 Si1 N3 Si2 -157.22(14) .
C81 Si3 N6 Ca2 -116.21(15) .
C81 Si3 N6 Si4 68.78(17) .
