#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:43:30 +0200 (mar 06 de oct de 2020) $
#$Revision: 257526 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/49/7704905.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_7704905
loop_
_publ_author_name
'Morris, Louis J.'
'Rajabi, Nasir A.'
'Mahon, Mary F.'
'Manners, Ian'
'McMullin, Claire L.'
'Hill, Michael S.'
_publ_section_title
;
 Synthesis and reactivity of alkaline-earth stannanide complexes by
 hydride-mediated distannane metathesis and organostannane
 dehydrogenation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10523
_journal_page_last               10534
_journal_paper_doi               10.1039/d0dt02406f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C58 H78 Ca N4 O Sn'
_chemical_formula_sum            'C58 H78 Ca N4 O Sn'
_chemical_formula_weight         1006.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.881(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.2727(4)
_cell_length_b                   29.2030(4)
_cell_length_c                   29.1410(5)
_cell_measurement_reflns_used    17642
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8920
_cell_measurement_theta_min      3.4020
_cell_volume                     21956.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58687
_diffrn_reflns_point_group_measured_fraction_full 0.718
_diffrn_reflns_point_group_measured_fraction_max 0.717
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       plate
_exptl_crystal_F_000             8512
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 5802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2413
_refine_ls_number_reflns         28831
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0632
_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)+(0.0808P)²+11.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.442
_reflns_Friedel_fraction_full    0.442
_reflns_Friedel_fraction_max     0.440
_reflns_number_gt                23442
_reflns_number_total             28831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02406f2.cif
_cod_data_source_block           s20msh17-Cpd-13THF
_cod_depositor_comments
;Adding full bibliography for 7704902--7704908.cif.

 Adding full bibliography for 7704902--7704908.cif.
;
_cod_database_code               7704905
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'Colourless plate'
_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.
;
_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:
 C13(H13), C16(H16), C25(H25), C28(H28), C32(H32), C35(H35), C129(H129),
 C132(H132), C141(H141), C144(H144), C148(H148), C151(H151), C71(H71), C74(H74),
  C83(H83), C86(H86), C90(H90), C93(H93), C187(H187), C190(H190), C199(H199),
 C202(H202), C206(H206), C209(H209)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C171(H17D,
 H17E), C172(H17F,H17G), C173(H17H,H17I), C174(H17J,H17K), C113(H11A,H11B),
 C114(H11C,H11D), C115(H11E,H11F), C116(H11G,H11H), C03J(H03A,H03B), C05A(H05A,
 H05B), C06A(H06A,H06B), C020(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C124(H124), C125(H125),
 C126(H126), C136(H136), C137(H137), C138(H138), C154(H154), C155(H155),
 C156(H156), C157(H157), C158(H158), C160(H160), C161(H161), C162(H162),
 C163(H163), C164(H164), C166(H166), C167(H167), C168(H168), C169(H169),
 C170(H170), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80),
 C96(H96), C97(H97), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103),
 C104(H104), C105(H105), C106(H106), C108(H108), C109(H109), C110(H110),
 C111(H111), C112(H112), C182(H182), C183(H183), C184(H184), C194(H194),
 C195(H195), C196(H196), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C218(H218), C219(H219), C220(H220), C221(H221), C222(H222),
 C224(H224), C225(H225), C226(H226), C227(H227), C228(H228)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C117(H11I,H11J,H11K),
 C121(H12D,H12E,H12F), C128(H12G,H12H,H12I), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C133(H13G,H13H,H13I), C140(H14D,H14E,H14F), C142(H14G,H14H,H14I),
 C143(H14J,H14K,H14L), C145(H14M,H14N,H14O), C147(H14P,H14Q,H14R), C149(H14S,
 H14T,H14U), C150(H15D,H15E,H15F), C152(H15G,H15H,H15I), C59(H59A,H59B,H59C),
 C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C175(H17L,H17M,H17N), C179(H17O,H17P,
 H17Q), C186(H18A,H18B,H18C), C188(H18D,H18E,H18F), C189(H18G,H18H,H18I),
 C191(H19A,H19B,H19C), C198(H19D,H19E,H19F), C200(H20A,H20B,H20C), C201(H20D,
 H20E,H20F), C203(H20G,H20H,H20I), C205(H20J,H20K,H20L), C207(H20M,H20N,H20O),
 C208(H20P,H20Q,H20R), C210(H21A,H21B,H21C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.86191(3) 0.21704(3) 0.75290(3) 0.0484(2) Uani 1 1 d . . . . .
Ca1 Ca 0.86585(10) 0.27629(8) 0.91421(9) 0.0325(5) Uani 1 1 d . . . . .
O1 O 0.8574(4) 0.2306(3) 0.9799(4) 0.051(3) Uani 1 1 d . . . . .
N1 N 0.9413(4) 0.3178(3) 0.9492(4) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.8270(4) 0.3377(3) 0.9461(4) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.8532(4) 0.2143(4) 0.8607(4) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.8547(4) 0.2865(4) 0.8320(4) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.9879(6) 0.3866(4) 0.9331(6) 0.057(4) Uani 1 1 d . . . . .
H1A H 1.0142 0.3788 0.9596 0.085 Uiso 1 1 calc GR . . . .
H1B H 0.9816 0.4190 0.9330 0.085 Uiso 1 1 calc GR . . . .
H1C H 0.9992 0.3781 0.9049 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.9387(5) 0.3614(4) 0.9362(4) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.8924(5) 0.3865(4) 0.9236(5) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.894(4) 0.422(3) 0.910(3) 0.02(2) Uiso 1 1 d . . . . .
C4 C 0.8427(5) 0.3785(4) 0.9323(4) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.8047(6) 0.4188(5) 0.9250(6) 0.051(4) Uani 1 1 d . . . . .
H5A H 0.7840 0.4172 0.8941 0.077 Uiso 1 1 calc GR . . . .
H5B H 0.8237 0.4470 0.9286 0.077 Uiso 1 1 calc GR . . . .
H5C H 0.7825 0.4173 0.9476 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.9899(5) 0.2968(4) 0.9679(5) 0.037(3) Uani 1 1 d . . . . .
C7 C 1.0071(6) 0.2954(5) 1.0169(5) 0.053(4) Uani 1 1 d . . . . .
C8 C 1.0533(7) 0.2726(6) 1.0323(7) 0.070(5) Uani 1 1 d . . . . .
H8 H 1.0652 0.2707 1.0644 0.084 Uiso 1 1 calc R . . . .
C9 C 1.0830(7) 0.2525(6) 1.0039(6) 0.067(5) Uani 1 1 d . . . . .
H9 H 1.1146 0.2389 1.0161 0.080 Uiso 1 1 calc R . . . .
C10 C 1.0639(5) 0.2535(5) 0.9563(6) 0.053(4) Uani 1 1 d . . . . .
H10 H 1.0827 0.2390 0.9365 0.064 Uiso 1 1 calc R . . . .
C11 C 1.0181(5) 0.2750(4) 0.9370(5) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.9799(7) 0.3672(6) 1.0531(6) 0.080(5) Uani 1 1 d . . . . .
H12A H 1.0152 0.3751 1.0660 0.119 Uiso 1 1 calc GR . . . .
H12B H 0.9576 0.3784 1.0732 0.119 Uiso 1 1 calc GR . . . .
H12C H 0.9701 0.3808 1.0227 0.119 Uiso 1 1 calc GR . . . .
C13 C 0.9749(6) 0.3154(6) 1.0489(5) 0.060(4) Uani 1 1 d . . . . .
H13 H 0.9386 0.3087 1.0355 0.072 Uiso 1 1 calc R . . . .
C14 C 0.9867(8) 0.2935(8) 1.0980(6) 0.098(7) Uani 1 1 d . . . . .
H14A H 0.9863 0.2608 1.0950 0.147 Uiso 1 1 calc GR . . . .
H14B H 0.9608 0.3028 1.1153 0.147 Uiso 1 1 calc GR . . . .
H14C H 1.0202 0.3033 1.1140 0.147 Uiso 1 1 calc GR . . . .
C15 C 1.0403(6) 0.2965(6) 0.8585(7) 0.068(5) Uani 1 1 d . . . . .
H15A H 1.0472 0.3275 0.8688 0.102 Uiso 1 1 calc GR . . . .
H15B H 1.0264 0.2962 0.8256 0.102 Uiso 1 1 calc GR . . . .
H15C H 1.0720 0.2792 0.8645 0.102 Uiso 1 1 calc GR . . . .
C16 C 1.0014(6) 0.2751(5) 0.8849(5) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.9689 0.2924 0.8771 0.061 Uiso 1 1 calc R . . . .
C17 C 0.9908(6) 0.2255(5) 0.8667(6) 0.060(4) Uani 1 1 d . . . . .
H17A H 1.0225 0.2083 0.8727 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.9775 0.2261 0.8336 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.9659 0.2114 0.8823 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.7805(5) 0.3336(4) 0.9634(5) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.7820(5) 0.3413(5) 1.0121(5) 0.044(3) Uani 1 1 d . . . . .
C20 C 0.7377(6) 0.3317(5) 1.0302(6) 0.054(4) Uani 1 1 d . . . . .
H20 H 0.7384 0.3360 1.0619 0.065 Uiso 1 1 calc R . . . .
C21 C 0.6934(6) 0.3162(5) 1.0023(6) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.6643 0.3101 1.0152 0.068 Uiso 1 1 calc R . . . .
C22 C 0.6915(6) 0.3095(5) 0.9548(6) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.6611 0.2988 0.9362 0.060 Uiso 1 1 calc R . . . .
C23 C 0.7351(5) 0.3189(4) 0.9340(5) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.8261(7) 0.4071(6) 1.0595(7) 0.080(6) Uani 1 1 d . . . . .
H24A H 0.8003 0.4091 1.0787 0.119 Uiso 1 1 calc GR . . . .
H24B H 0.8163 0.4263 1.0325 0.119 Uiso 1 1 calc GR . . . .
H24C H 0.8589 0.4170 1.0770 0.119 Uiso 1 1 calc GR . . . .
C25 C 0.8304(6) 0.3579(6) 1.0439(5) 0.056(4) Uani 1 1 d . . . . .
H25 H 0.8586 0.3567 1.0262 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8455(8) 0.3270(8) 1.0857(7) 0.104(7) Uani 1 1 d . . . . .
H26A H 0.8771 0.3379 1.1046 0.156 Uiso 1 1 calc GR . . . .
H26B H 0.8504 0.2964 1.0754 0.156 Uiso 1 1 calc GR . . . .
H26C H 0.8185 0.3272 1.1038 0.156 Uiso 1 1 calc GR . . . .
C27 C 0.6887(6) 0.3421(6) 0.8539(6) 0.069(5) Uani 1 1 d . . . . .
H27A H 0.6554 0.3303 0.8568 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.6919 0.3418 0.8216 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.6921 0.3730 0.8654 0.104 Uiso 1 1 calc GR . . . .
C28 C 0.7312(5) 0.3124(5) 0.8823(5) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.7643 0.3219 0.8744 0.055 Uiso 1 1 calc R . . . .
C29 C 0.7223(7) 0.2623(5) 0.8681(6) 0.063(4) Uani 1 1 d . . . . .
H29A H 0.7270 0.2584 0.8364 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.6876 0.2536 0.8704 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.7466 0.2434 0.8884 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.8554(5) 0.2425(5) 0.8231(5) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.8721(7) 0.1399(5) 0.8983(6) 0.083(5) Uani 1 1 d . . . . .
H31A H 0.9074 0.1494 0.9083 0.125 Uiso 1 1 calc GR . . . .
H31B H 0.8710 0.1074 0.8930 0.125 Uiso 1 1 calc GR . . . .
H31C H 0.8525 0.1473 0.9220 0.125 Uiso 1 1 calc GR . . . .
C32 C 0.8488(6) 0.1646(5) 0.8529(5) 0.052(3) Uani 1 1 d . . . . .
H32 H 0.8675 0.1558 0.8282 0.063 Uiso 1 1 calc R . . . .
C33 C 0.7929(7) 0.1510(5) 0.8391(7) 0.098(7) Uani 1 1 d . . . . .
H33A H 0.7751 0.1578 0.8641 0.147 Uiso 1 1 calc GR . . . .
H33B H 0.7907 0.1187 0.8326 0.147 Uiso 1 1 calc GR . . . .
H33C H 0.7772 0.1677 0.8116 0.147 Uiso 1 1 calc GR . . . .
C34 C 0.9021(6) 0.3487(5) 0.8001(5) 0.054(4) Uani 1 1 d . . . . .
H34A H 0.9071 0.3645 0.8295 0.080 Uiso 1 1 calc GR . . . .
H34B H 0.8987 0.3706 0.7752 0.080 Uiso 1 1 calc GR . . . .
H34C H 0.9313 0.3293 0.7992 0.080 Uiso 1 1 calc GR . . . .
C35 C 0.8532(6) 0.3199(4) 0.7945(5) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.8498 0.3030 0.7650 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8048(6) 0.3497(5) 0.7919(5) 0.062(4) Uani 1 1 d . . . . .
H36A H 0.7746 0.3306 0.7877 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.8022 0.3705 0.7660 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.8073 0.3668 0.8204 0.093 Uiso 1 1 calc GR . . . .
C37 C 0.8839(5) 0.1468(4) 0.7432(5) 0.046(3) Uani 1 1 d . . . . .
C38 C 0.9266(6) 0.1244(5) 0.7714(6) 0.066(4) Uani 1 1 d . . . . .
H38 H 0.9446 0.1394 0.7977 0.079 Uiso 1 1 calc R . . . .
C39 C 0.9425(7) 0.0807(6) 0.7611(6) 0.081(5) Uani 1 1 d . . . . .
H39 H 0.9714 0.0670 0.7792 0.098 Uiso 1 1 calc R . . . .
C40 C 0.9130(8) 0.0582(6) 0.7222(7) 0.089(6) Uani 1 1 d . . . . .
H40 H 0.9233 0.0292 0.7142 0.107 Uiso 1 1 calc R . . . .
C41 C 0.8706(9) 0.0772(6) 0.6963(7) 0.081(6) Uani 1 1 d . . . . .
H41 H 0.8516 0.0615 0.6710 0.097 Uiso 1 1 calc R . . . .
C42 C 0.8556(6) 0.1203(5) 0.7076(5) 0.066(4) Uani 1 1 d . . . . .
H42 H 0.8250 0.1322 0.6905 0.080 Uiso 1 1 calc R . . . .
C43 C 0.9197(6) 0.2526(5) 0.7222(5) 0.057(4) Uani 1 1 d . . . . .
C44 C 0.9699(6) 0.2364(7) 0.7290(5) 0.089(6) Uani 1 1 d . . . . .
H44 H 0.9773 0.2095 0.7462 0.107 Uiso 1 1 calc R . . . .
C45 C 1.0108(7) 0.2574(9) 0.7119(6) 0.103(7) Uani 1 1 d . . . . .
H45 H 1.0436 0.2444 0.7154 0.124 Uiso 1 1 calc R . . . .
C46 C 0.9986(9) 0.2982(7) 0.6899(7) 0.095(7) Uani 1 1 d . . . . .
H46 H 1.0250 0.3150 0.6808 0.115 Uiso 1 1 calc R . . . .
C47 C 0.9493(9) 0.3158(6) 0.6805(7) 0.093(7) Uani 1 1 d . . . . .
H47 H 0.9427 0.3428 0.6636 0.112 Uiso 1 1 calc R . . . .
C48 C 0.9083(7) 0.2927(5) 0.6969(6) 0.077(5) Uani 1 1 d . . . . .
H48 H 0.8747 0.3043 0.6906 0.092 Uiso 1 1 calc R . . . .
C49 C 0.7899(6) 0.2270(4) 0.7090(4) 0.052(3) Uani 1 1 d . . . . .
C50 C 0.7824(6) 0.2306(4) 0.6611(5) 0.061(4) Uani 1 1 d . . . . .
H50 H 0.8120 0.2302 0.6480 0.074 Uiso 1 1 calc R . . . .
C51 C 0.7362(7) 0.2349(5) 0.6309(5) 0.070(5) Uani 1 1 d . . . . .
H51 H 0.7344 0.2367 0.5988 0.085 Uiso 1 1 calc R . . . .
C52 C 0.6927(8) 0.2363(6) 0.6502(7) 0.071(5) Uani 1 1 d . . . . .
H52 H 0.6606 0.2393 0.6305 0.085 Uiso 1 1 calc R . . . .
C53 C 0.6943(6) 0.2334(6) 0.6972(6) 0.083(5) Uani 1 1 d . . . . .
H53 H 0.6641 0.2348 0.7095 0.099 Uiso 1 1 calc R . . . .
C54 C 0.7429(6) 0.2282(6) 0.7262(6) 0.075(5) Uani 1 1 d . . . . .
H54 H 0.7444 0.2255 0.7583 0.090 Uiso 1 1 calc R . . . .
C55 C 0.9017(6) 0.2074(6) 1.0076(6) 0.067(5) Uani 1 1 d . . . . .
H55A H 0.9210 0.2284 1.0302 0.081 Uiso 1 1 calc R . . . .
H55B H 0.9245 0.1963 0.9875 0.081 Uiso 1 1 calc R . . . .
C56 C 0.8822(6) 0.1688(5) 1.0318(6) 0.069(5) Uani 1 1 d . . . . .
H56A H 0.9044 0.1629 1.0618 0.083 Uiso 1 1 calc R . . . .
H56B H 0.8792 0.1412 1.0130 0.083 Uiso 1 1 calc R . . . .
C57 C 0.8286(6) 0.1865(5) 1.0378(6) 0.058(4) Uani 1 1 d . . . . .
H57A H 0.8052 0.1613 1.0403 0.069 Uiso 1 1 calc R . . . .
H57B H 0.8314 0.2058 1.0653 0.069 Uiso 1 1 calc R . . . .
C58 C 0.8107(6) 0.2135(5) 0.9939(6) 0.055(4) Uani 1 1 d . . . . .
H58A H 0.7913 0.1942 0.9697 0.066 Uiso 1 1 calc R . . . .
H58B H 0.7888 0.2387 0.9998 0.066 Uiso 1 1 calc R . . . .
Sn3 Sn 1.34291(3) 0.22877(3) 0.74083(3) 0.0405(2) Uani 1 1 d . . . . .
Ca3 Ca 1.36423(9) 0.27695(8) 0.90959(9) 0.0317(5) Uani 1 1 d . . . . .
O3 O 1.3559(4) 0.2271(3) 0.9727(3) 0.048(2) Uani 1 1 d . . . . .
N9 N 1.3256(4) 0.3382(3) 0.9421(4) 0.030(2) Uani 1 1 d . . . . .
N10 N 1.4409(4) 0.3156(3) 0.9478(3) 0.030(2) Uani 1 1 d . . . . .
N11 N 1.3532(4) 0.2931(4) 0.8275(4) 0.038(2) Uani 1 1 d . . . . .
N12 N 1.3474(4) 0.2196(3) 0.8505(4) 0.038(2) Uani 1 1 d . . . . .
C117 C 1.3078(5) 0.4198(4) 0.9217(5) 0.045(3) Uani 1 1 d . . . . .
H11I H 1.2894 0.4227 0.9471 0.067 Uiso 1 1 calc GR . . . .
H11J H 1.2834 0.4163 0.8930 0.067 Uiso 1 1 calc GR . . . .
H11K H 1.3282 0.4468 0.9201 0.067 Uiso 1 1 calc GR . . . .
C118 C 1.3430(5) 0.3783(4) 0.9296(4) 0.030(2) Uani 1 1 d . . . . .
C119 C 1.3942(5) 0.3850(4) 0.9221(4) 0.035(3) Uani 1 1 d . . . . .
H119 H 1.404(3) 0.420(3) 0.908(3) 0.02(2) Uiso 1 1 d . . . . .
C120 C 1.4402(5) 0.3590(4) 0.9352(4) 0.033(2) Uani 1 1 d . . . . .
C121 C 1.4903(5) 0.3835(4) 0.9338(5) 0.048(3) Uani 1 1 d . . . . .
H12D H 1.5048 0.3720 0.9082 0.072 Uiso 1 1 calc GR . . . .
H12E H 1.5142 0.3784 0.9626 0.072 Uiso 1 1 calc GR . . . .
H12F H 1.4837 0.4157 0.9296 0.072 Uiso 1 1 calc GR . . . .
C122 C 1.2796(5) 0.3377(4) 0.9608(5) 0.039(3) Uani 1 1 d . . . . .
C123 C 1.2816(5) 0.3481(5) 1.0087(5) 0.042(3) Uani 1 1 d . . . . .
C124 C 1.2372(6) 0.3425(5) 1.0267(5) 0.053(4) Uani 1 1 d . . . . .
H124 H 1.2381 0.3495 1.0580 0.063 Uiso 1 1 calc R . . . .
C125 C 1.1913(6) 0.3267(5) 0.9999(6) 0.055(4) Uani 1 1 d . . . . .
H125 H 1.1622 0.3219 1.0133 0.066 Uiso 1 1 calc R . . . .
C126 C 1.1894(6) 0.3183(5) 0.9538(6) 0.050(3) Uani 1 1 d . . . . .
H126 H 1.1584 0.3083 0.9357 0.060 Uiso 1 1 calc R . . . .
C127 C 1.2329(5) 0.3240(4) 0.9325(5) 0.041(3) Uani 1 1 d . . . . .
C128 C 1.3273(6) 0.4134(6) 1.0554(5) 0.061(4) Uani 1 1 d . . . . .
H12G H 1.3597 0.4221 1.0747 0.091 Uiso 1 1 calc GR . . . .
H12H H 1.3002 0.4156 1.0732 0.091 Uiso 1 1 calc GR . . . .
H12I H 1.3197 0.4336 1.0290 0.091 Uiso 1 1 calc GR . . . .
C129 C 1.3309(6) 0.3646(5) 1.0387(5) 0.053(4) Uani 1 1 d . . . . .
H129 H 1.3582 0.3635 1.0200 0.064 Uiso 1 1 calc R . . . .
C130 C 1.3471(7) 0.3336(5) 1.0807(6) 0.067(4) Uani 1 1 d . . . . .
H13A H 1.3208 0.3338 1.0994 0.101 Uiso 1 1 calc GR . . . .
H13B H 1.3791 0.3445 1.0989 0.101 Uiso 1 1 calc GR . . . .
H13C H 1.3517 0.3030 1.0702 0.101 Uiso 1 1 calc GR . . . .
C131 C 1.1865(6) 0.3453(6) 0.8505(6) 0.065(4) Uani 1 1 d . . . . .
H13D H 1.1957 0.3767 0.8572 0.098 Uiso 1 1 calc GR . . . .
H13E H 1.1531 0.3393 0.8582 0.098 Uiso 1 1 calc GR . . . .
H13F H 1.1851 0.3394 0.8179 0.098 Uiso 1 1 calc GR . . . .
C132 C 1.2274(5) 0.3138(5) 0.8799(5) 0.045(3) Uani 1 1 d . . . . .
H132 H 1.2608 0.3208 0.8712 0.055 Uiso 1 1 calc R . . . .
C133 C 1.2159(7) 0.2643(5) 0.8687(6) 0.067(5) Uani 1 1 d . . . . .
H13G H 1.1824 0.2568 0.8750 0.100 Uiso 1 1 calc GR . . . .
H13H H 1.2417 0.2456 0.8876 0.100 Uiso 1 1 calc GR . . . .
H13I H 1.2163 0.2589 0.8363 0.100 Uiso 1 1 calc GR . . . .
C134 C 1.4892(5) 0.2935(4) 0.9665(5) 0.038(3) Uani 1 1 d . . . . .
C135 C 1.5058(6) 0.2889(5) 1.0143(5) 0.050(3) Uani 1 1 d . . . . .
C136 C 1.5512(6) 0.2637(6) 1.0297(6) 0.061(4) Uani 1 1 d . . . . .
H136 H 1.5630 0.2608 1.0617 0.074 Uiso 1 1 calc R . . . .
C137 C 1.5790(7) 0.2432(6) 1.0002(7) 0.066(4) Uani 1 1 d . . . . .
H137 H 1.6088 0.2264 1.0116 0.080 Uiso 1 1 calc R . . . .
C138 C 1.5614(5) 0.2485(5) 0.9533(6) 0.058(4) Uani 1 1 d . . . . .
H138 H 1.5804 0.2353 0.9329 0.070 Uiso 1 1 calc R . . . .
C139 C 1.5171(5) 0.2721(4) 0.9348(5) 0.042(3) Uani 1 1 d . . . . .
C140 C 1.4832(7) 0.3625(5) 1.0535(6) 0.069(4) Uani 1 1 d . . . . .
H14D H 1.4656 0.3781 1.0260 0.104 Uiso 1 1 calc GR . . . .
H14E H 1.5196 0.3691 1.0581 0.104 Uiso 1 1 calc GR . . . .
H14F H 1.4698 0.3728 1.0801 0.104 Uiso 1 1 calc GR . . . .
C141 C 1.4745(6) 0.3100(5) 1.0473(5) 0.057(4) Uani 1 1 d . . . . .
H141 H 1.4379 0.3054 1.0335 0.069 Uiso 1 1 calc R . . . .
C142 C 1.4841(7) 0.2871(6) 1.0959(5) 0.072(5) Uani 1 1 d . . . . .
H14G H 1.5185 0.2941 1.1121 0.107 Uiso 1 1 calc GR . . . .
H14H H 1.4803 0.2545 1.0922 0.107 Uiso 1 1 calc GR . . . .
H14I H 1.4593 0.2983 1.1135 0.107 Uiso 1 1 calc GR . . . .
C143 C 1.5421(6) 0.2947(5) 0.8577(6) 0.063(4) Uani 1 1 d . . . . .
H14J H 1.5713 0.2744 0.8616 0.095 Uiso 1 1 calc GR . . . .
H14K H 1.5529 0.3240 0.8711 0.095 Uiso 1 1 calc GR . . . .
H14L H 1.5280 0.2983 0.8250 0.095 Uiso 1 1 calc GR . . . .
C144 C 1.5005(6) 0.2747(5) 0.8824(5) 0.051(3) Uani 1 1 d . . . . .
H144 H 1.4696 0.2941 0.8753 0.061 Uiso 1 1 calc R . . . .
C145 C 1.4865(7) 0.2267(5) 0.8616(7) 0.069(5) Uani 1 1 d . . . . .
H14M H 1.4635 0.2118 0.8787 0.103 Uiso 1 1 calc GR . . . .
H14N H 1.5175 0.2088 0.8635 0.103 Uiso 1 1 calc GR . . . .
H14O H 1.4698 0.2296 0.8294 0.103 Uiso 1 1 calc GR . . . .
C146 C 1.3493(5) 0.2495(4) 0.8151(4) 0.036(3) Uani 1 1 d . . . . .
C147 C 1.4057(6) 0.3510(5) 0.7960(4) 0.048(3) Uani 1 1 d . . . . .
H14P H 1.4308 0.3278 0.7935 0.071 Uiso 1 1 calc GR . . . .
H14Q H 1.4152 0.3665 0.8254 0.071 Uiso 1 1 calc GR . . . .
H14R H 1.4045 0.3726 0.7710 0.071 Uiso 1 1 calc GR . . . .
C148 C 1.3522(5) 0.3289(4) 0.7929(5) 0.038(3) Uani 1 1 d . . . . .
H148 H 1.3417 0.3154 0.7617 0.046 Uiso 1 1 calc R . . . .
C149 C 1.3130(5) 0.3663(4) 0.7992(5) 0.050(3) Uani 1 1 d . . . . .
H14S H 1.3219 0.3788 0.8302 0.075 Uiso 1 1 calc GR . . . .
H14T H 1.2789 0.3532 0.7948 0.075 Uiso 1 1 calc GR . . . .
H14U H 1.3136 0.3901 0.7767 0.075 Uiso 1 1 calc GR . . . .
C150 C 1.3851(6) 0.1429(6) 0.8443(8) 0.115(8) Uani 1 1 d . . . . .
H15D H 1.3994 0.1408 0.8771 0.173 Uiso 1 1 calc GR . . . .
H15E H 1.4100 0.1567 0.8284 0.173 Uiso 1 1 calc GR . . . .
H15F H 1.3767 0.1127 0.8320 0.173 Uiso 1 1 calc GR . . . .
C151 C 1.3372(5) 0.1714(4) 0.8373(4) 0.042(3) Uani 1 1 d . . . . .
H151 H 1.3208 0.1702 0.8042 0.050 Uiso 1 1 calc R . . . .
C152 C 1.2999(7) 0.1529(5) 0.8653(6) 0.081(6) Uani 1 1 d . . . . .
H15G H 1.2689 0.1711 0.8599 0.122 Uiso 1 1 calc GR . . . .
H15H H 1.3153 0.1539 0.8979 0.122 Uiso 1 1 calc GR . . . .
H15I H 1.2914 0.1218 0.8563 0.122 Uiso 1 1 calc GR . . . .
C153 C 1.2628(4) 0.2421(4) 0.7076(4) 0.043(3) Uani 1 1 d . . . . .
C154 C 1.2308(5) 0.2672(4) 0.7306(5) 0.052(3) Uani 1 1 d . . . . .
H154 H 1.2446 0.2806 0.7592 0.063 Uiso 1 1 calc R . . . .
C155 C 1.1789(5) 0.2729(5) 0.7122(5) 0.061(4) Uani 1 1 d . . . . .
H155 H 1.1583 0.2904 0.7282 0.073 Uiso 1 1 calc R . . . .
C156 C 1.1575(5) 0.2531(5) 0.6704(5) 0.060(4) Uani 1 1 d . . . . .
H156 H 1.1223 0.2563 0.6583 0.072 Uiso 1 1 calc R . . . .
C157 C 1.1895(7) 0.2280(5) 0.6463(6) 0.060(4) Uani 1 1 d . . . . .
H157 H 1.1755 0.2142 0.6179 0.071 Uiso 1 1 calc R . . . .
C158 C 1.2410(6) 0.2236(4) 0.6643(5) 0.052(3) Uani 1 1 d . . . . .
H158 H 1.2621 0.2079 0.6473 0.062 Uiso 1 1 calc R . . . .
C159 C 1.3988(5) 0.2672(4) 0.7105(4) 0.038(3) Uani 1 1 d . . . . .
C160 C 1.3814(5) 0.3015(4) 0.6771(5) 0.050(3) Uani 1 1 d . . . . .
H160 H 1.3460 0.3052 0.6664 0.059 Uiso 1 1 calc R . . . .
C161 C 1.4157(6) 0.3297(5) 0.6599(6) 0.062(4) Uani 1 1 d . . . . .
H161 H 1.4036 0.3531 0.6390 0.074 Uiso 1 1 calc R . . . .
C162 C 1.4673(6) 0.3226(5) 0.6742(6) 0.062(4) Uani 1 1 d . . . . .
H162 H 1.4906 0.3413 0.6625 0.074 Uiso 1 1 calc R . . . .
C163 C 1.4861(5) 0.2887(5) 0.7055(5) 0.061(4) Uani 1 1 d . . . . .
H163 H 1.5216 0.2840 0.7147 0.074 Uiso 1 1 calc R . . . .
C164 C 1.4500(5) 0.2610(5) 0.7233(4) 0.053(3) Uani 1 1 d . . . . .
H164 H 1.4623 0.2380 0.7446 0.064 Uiso 1 1 calc R . . . .
C165 C 1.3577(5) 0.1593(4) 0.7244(5) 0.049(3) Uani 1 1 d . . . . .
C166 C 1.3186(6) 0.1266(5) 0.7191(4) 0.058(3) Uani 1 1 d . . . . .
H166 H 1.2855 0.1356 0.7223 0.070 Uiso 1 1 calc R . . . .
C167 C 1.3270(6) 0.0809(5) 0.7091(5) 0.065(4) Uani 1 1 d . . . . .
H167 H 1.3005 0.0595 0.7073 0.078 Uiso 1 1 calc R . . . .
C168 C 1.3751(8) 0.0682(6) 0.7021(6) 0.074(5) Uani 1 1 d . . . . .
H168 H 1.3812 0.0380 0.6946 0.089 Uiso 1 1 calc R . . . .
C169 C 1.4137(7) 0.0995(6) 0.7060(6) 0.087(6) Uani 1 1 d . . . . .
H169 H 1.4466 0.0905 0.7020 0.105 Uiso 1 1 calc R . . . .
C170 C 1.4046(6) 0.1446(5) 0.7158(5) 0.066(4) Uani 1 1 d . . . . .
H170 H 1.4312 0.1658 0.7167 0.079 Uiso 1 1 calc R . . . .
C171 C 1.3961(6) 0.1957(6) 0.9961(6) 0.068(5) Uani 1 1 d . . . . .
H17D H 1.4304 0.2085 0.9976 0.081 Uiso 1 1 calc R . . . .
H17E H 1.3941 0.1664 0.9801 0.081 Uiso 1 1 calc R . . . .
C172 C 1.3838(7) 0.1904(8) 1.0441(6) 0.095(7) Uani 1 1 d . . . . .
H17F H 1.4017 0.2135 1.0651 0.114 Uiso 1 1 calc R . . . .
H17G H 1.3941 0.1604 1.0568 0.114 Uiso 1 1 calc R . . . .
C173 C 1.3257(6) 0.1964(6) 1.0381(6) 0.057(4) Uani 1 1 d . . . . .
H17H H 1.3088 0.1670 1.0388 0.068 Uiso 1 1 calc R . . . .
H17I H 1.3171 0.2154 1.0629 0.068 Uiso 1 1 calc R . . . .
C174 C 1.3092(6) 0.2191(6) 0.9915(6) 0.064(5) Uani 1 1 d . . . . .
H17J H 1.2855 0.1994 0.9707 0.076 Uiso 1 1 calc R . . . .
H17K H 1.2919 0.2478 0.9950 0.076 Uiso 1 1 calc R . . . .
Sn2 Sn 0.65691(3) 0.51789(3) 0.74909(2) 0.0416(2) Uani 1 1 d . . . . .
Ca2 Ca 0.63660(9) 0.47088(8) 0.58030(9) 0.0314(5) Uani 1 1 d . . . . .
O2 O 0.6454(4) 0.5248(3) 0.5209(3) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.6765(4) 0.4117(4) 0.5452(4) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.5621(4) 0.4346(4) 0.5383(4) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.6456(4) 0.4541(3) 0.6618(4) 0.037(2) Uani 1 1 d . . . . .
N8 N 0.6529(4) 0.5284(3) 0.6417(3) 0.034(2) Uani 1 1 d . . . . .
C59 C 0.6938(5) 0.3314(4) 0.5638(5) 0.049(3) Uani 1 1 d . . . . .
H59A H 0.7263 0.3401 0.5827 0.073 Uiso 1 1 calc GR . . . .
H59B H 0.6995 0.3202 0.5342 0.073 Uiso 1 1 calc GR . . . .
H59C H 0.6781 0.3078 0.5793 0.073 Uiso 1 1 calc GR . . . .
C60 C 0.6588(5) 0.3719(4) 0.5562(5) 0.041(3) Uani 1 1 d . . . . .
C61 C 0.6074(5) 0.3639(5) 0.5626(5) 0.041(3) Uani 1 1 d . . . . .
H61 H 0.600(4) 0.336(3) 0.567(4) 0.03(3) Uiso 1 1 d . . . . .
C62 C 0.5620(5) 0.3904(4) 0.5489(5) 0.044(3) Uani 1 1 d . . . . .
C63 C 0.5128(5) 0.3637(5) 0.5486(5) 0.054(4) Uani 1 1 d . . . . .
H63A H 0.5057 0.3624 0.5797 0.081 Uiso 1 1 calc GR . . . .
H63B H 0.5168 0.3332 0.5375 0.081 Uiso 1 1 calc GR . . . .
H63C H 0.4845 0.3785 0.5284 0.081 Uiso 1 1 calc GR . . . .
C64 C 0.7243(5) 0.4130(4) 0.5279(5) 0.038(3) Uani 1 1 d . . . . .
C65 C 0.7219(6) 0.4064(5) 0.4799(5) 0.046(3) Uani 1 1 d . . . . .
C66 C 0.7673(6) 0.4126(5) 0.4617(5) 0.053(4) Uani 1 1 d . . . . .
H66 H 0.7665 0.4080 0.4300 0.063 Uiso 1 1 calc R . . . .
C67 C 0.8128(6) 0.4252(5) 0.4901(6) 0.060(4) Uani 1 1 d . . . . .
H67 H 0.8425 0.4293 0.4776 0.072 Uiso 1 1 calc R . . . .
C68 C 0.8146(6) 0.4318(5) 0.5371(6) 0.052(4) Uani 1 1 d . . . . .
H68 H 0.8458 0.4400 0.5561 0.062 Uiso 1 1 calc R . . . .
C69 C 0.7710(5) 0.4266(4) 0.5566(5) 0.035(3) Uani 1 1 d . . . . .
C70 C 0.6710(7) 0.3425(6) 0.4332(7) 0.081(6) Uani 1 1 d . . . . .
H70A H 0.6382 0.3349 0.4140 0.122 Uiso 1 1 calc GR . . . .
H70B H 0.6761 0.3242 0.4611 0.122 Uiso 1 1 calc GR . . . .
H70C H 0.6983 0.3364 0.4164 0.122 Uiso 1 1 calc GR . . . .
C71 C 0.6714(6) 0.3936(5) 0.4463(5) 0.050(4) Uani 1 1 d . . . . .
H71 H 0.6424 0.3992 0.4624 0.060 Uiso 1 1 calc R . . . .
C72 C 0.6630(8) 0.4225(7) 0.4020(5) 0.090(6) Uani 1 1 d . . . . .
H72A H 0.6686 0.4542 0.4102 0.135 Uiso 1 1 calc GR . . . .
H72B H 0.6282 0.4184 0.3852 0.135 Uiso 1 1 calc GR . . . .
H72C H 0.6870 0.4132 0.3827 0.135 Uiso 1 1 calc GR . . . .
C73 C 0.8146(6) 0.4015(6) 0.6373(5) 0.061(4) Uani 1 1 d . . . . .
H73A H 0.8045 0.3703 0.6304 0.091 Uiso 1 1 calc GR . . . .
H73B H 0.8164 0.4073 0.6700 0.091 Uiso 1 1 calc GR . . . .
H73C H 0.8479 0.4069 0.6294 0.091 Uiso 1 1 calc GR . . . .
C74 C 0.7746(5) 0.4336(5) 0.6086(5) 0.046(3) Uani 1 1 d . . . . .
H74 H 0.7407 0.4262 0.6160 0.055 Uiso 1 1 calc R . . . .
C75 C 0.7858(7) 0.4834(5) 0.6215(6) 0.066(5) Uani 1 1 d . . . . .
H75A H 0.7855 0.4878 0.6541 0.099 Uiso 1 1 calc GR . . . .
H75B H 0.7598 0.5025 0.6032 0.099 Uiso 1 1 calc GR . . . .
H75C H 0.8193 0.4916 0.6153 0.099 Uiso 1 1 calc GR . . . .
C76 C 0.5135(5) 0.4561(5) 0.5209(5) 0.047(3) Uani 1 1 d . . . . .
C77 C 0.4985(5) 0.4618(5) 0.4719(6) 0.050(4) Uani 1 1 d . . . . .
C78 C 0.4510(6) 0.4838(5) 0.4533(6) 0.059(4) Uani 1 1 d . . . . .
H78 H 0.4404 0.4869 0.4212 0.071 Uiso 1 1 calc R . . . .
C79 C 0.4210(6) 0.5004(6) 0.4832(7) 0.071(5) Uani 1 1 d . . . . .
H79 H 0.3900 0.5150 0.4707 0.085 Uiso 1 1 calc R . . . .
C80 C 0.4349(6) 0.4963(5) 0.5303(6) 0.060(4) Uani 1 1 d . . . . .
H80 H 0.4137 0.5082 0.5496 0.072 Uiso 1 1 calc R . . . .
C81 C 0.4822(5) 0.4737(5) 0.5499(6) 0.049(4) Uani 1 1 d . . . . .
C82 C 0.5247(7) 0.3939(6) 0.4268(7) 0.088(6) Uani 1 1 d . . . . .
H82A H 0.5318 0.3765 0.4553 0.132 Uiso 1 1 calc GR . . . .
H82B H 0.5478 0.3844 0.4068 0.132 Uiso 1 1 calc GR . . . .
H82C H 0.4895 0.3887 0.4114 0.132 Uiso 1 1 calc GR . . . .
C83 C 0.5327(6) 0.4450(5) 0.4381(5) 0.054(4) Uani 1 1 d . . . . .
H83 H 0.5689 0.4492 0.4536 0.065 Uiso 1 1 calc R . . . .
C84 C 0.5248(7) 0.4719(7) 0.3913(6) 0.087(6) Uani 1 1 d . . . . .
H84A H 0.4903 0.4669 0.3742 0.130 Uiso 1 1 calc GR . . . .
H84B H 0.5493 0.4615 0.3730 0.130 Uiso 1 1 calc GR . . . .
H84C H 0.5300 0.5040 0.3976 0.130 Uiso 1 1 calc GR . . . .
C85 C 0.4557(6) 0.4518(5) 0.6258(6) 0.062(4) Uani 1 1 d . . . . .
H85A H 0.4684 0.4479 0.6586 0.093 Uiso 1 1 calc GR . . . .
H85B H 0.4452 0.4227 0.6119 0.093 Uiso 1 1 calc GR . . . .
H85C H 0.4266 0.4723 0.6211 0.093 Uiso 1 1 calc GR . . . .
C86 C 0.4991(5) 0.4721(5) 0.6027(6) 0.051(4) Uani 1 1 d . . . . .
H86 H 0.5293 0.4519 0.6100 0.061 Uiso 1 1 calc R . . . .
C87 C 0.5146(7) 0.5182(5) 0.6236(6) 0.065(4) Uani 1 1 d . . . . .
H87A H 0.5420 0.5306 0.6096 0.098 Uiso 1 1 calc GR . . . .
H87B H 0.5265 0.5151 0.6567 0.098 Uiso 1 1 calc GR . . . .
H87C H 0.4853 0.5384 0.6178 0.098 Uiso 1 1 calc GR . . . .
C88 C 0.6516(5) 0.4980(4) 0.6736(4) 0.036(3) Uani 1 1 d . . . . .
C89 C 0.5936(6) 0.3947(5) 0.6908(5) 0.056(4) Uani 1 1 d . . . . .
H89A H 0.5689 0.4172 0.6967 0.084 Uiso 1 1 calc GR . . . .
H89B H 0.5951 0.3702 0.7129 0.084 Uiso 1 1 calc GR . . . .
H89C H 0.5833 0.3829 0.6597 0.084 Uiso 1 1 calc GR . . . .
C90 C 0.6471(6) 0.4170(4) 0.6959(4) 0.043(3) Uani 1 1 d . . . . .
H90 H 0.6569 0.4297 0.7274 0.052 Uiso 1 1 calc R . . . .
C91 C 0.6868(5) 0.3806(4) 0.6887(5) 0.051(3) Uani 1 1 d . . . . .
H91A H 0.6792 0.3699 0.6570 0.077 Uiso 1 1 calc GR . . . .
H91B H 0.6852 0.3554 0.7095 0.077 Uiso 1 1 calc GR . . . .
H91C H 0.7209 0.3936 0.6951 0.077 Uiso 1 1 calc GR . . . .
C92 C 0.6155(5) 0.6047(4) 0.6480(5) 0.058(3) Uani 1 1 d . . . . .
H92A H 0.5996 0.6060 0.6155 0.087 Uiso 1 1 calc GR . . . .
H92B H 0.6242 0.6351 0.6593 0.087 Uiso 1 1 calc GR . . . .
H92C H 0.5918 0.5912 0.6654 0.087 Uiso 1 1 calc GR . . . .
C93 C 0.6638(5) 0.5762(4) 0.6536(5) 0.044(3) Uani 1 1 d . . . . .
H93 H 0.6811 0.5777 0.6865 0.053 Uiso 1 1 calc R . . . .
C94 C 0.7009(6) 0.5947(4) 0.6239(5) 0.056(4) Uani 1 1 d . . . . .
H94A H 0.7307 0.5750 0.6271 0.084 Uiso 1 1 calc GR . . . .
H94B H 0.7117 0.6250 0.6342 0.084 Uiso 1 1 calc GR . . . .
H94C H 0.6838 0.5956 0.5918 0.084 Uiso 1 1 calc GR . . . .
C95 C 0.7361(5) 0.5047(4) 0.7842(4) 0.044(3) Uani 1 1 d . . . . .
C96 C 0.7691(5) 0.4799(5) 0.7605(5) 0.057(3) Uani 1 1 d . . . . .
H96 H 0.7558 0.4669 0.7316 0.069 Uiso 1 1 calc R . . . .
C97 C 0.8209(6) 0.4747(5) 0.7795(5) 0.068(4) Uani 1 1 d . . . . .
H97 H 0.8427 0.4587 0.7635 0.081 Uiso 1 1 calc R . . . .
C98 C 0.8403(6) 0.4938(5) 0.8233(5) 0.068(4) Uani 1 1 d . . . . .
H98 H 0.8752 0.4901 0.8365 0.082 Uiso 1 1 calc R . . . .
C99 C 0.8095(7) 0.5175(5) 0.8469(6) 0.066(5) Uani 1 1 d . . . . .
H99 H 0.8232 0.5302 0.8759 0.079 Uiso 1 1 calc R . . . .
C100 C 0.7570(6) 0.5231(4) 0.8278(5) 0.057(3) Uani 1 1 d . . . . .
H100 H 0.7358 0.5392 0.8443 0.068 Uiso 1 1 calc R . . . .
C101 C 0.6017(5) 0.4792(4) 0.7791(5) 0.045(3) Uani 1 1 d . . . . .
C102 C 0.6161(5) 0.4469(4) 0.8148(5) 0.051(3) Uani 1 1 d . . . . .
H102 H 0.6508 0.4431 0.8283 0.061 Uiso 1 1 calc R . . . .
C103 C 0.5792(6) 0.4212(5) 0.8297(5) 0.060(4) Uani 1 1 d . . . . .
H103 H 0.5896 0.3995 0.8530 0.072 Uiso 1 1 calc R . . . .
C104 C 0.5275(6) 0.4259(5) 0.8119(5) 0.062(4) Uani 1 1 d . . . . .
H104 H 0.5031 0.4080 0.8230 0.074 Uiso 1 1 calc R . . . .
C105 C 0.5125(5) 0.4576(5) 0.7774(5) 0.062(4) Uani 1 1 d . . . . .
H105 H 0.4775 0.4609 0.7645 0.075 Uiso 1 1 calc R . . . .
C106 C 0.5490(5) 0.4850(5) 0.7612(5) 0.057(3) Uani 1 1 d . . . . .
H106 H 0.5381 0.5072 0.7386 0.068 Uiso 1 1 calc R . . . .
C107 C 0.6420(5) 0.5860(4) 0.7666(4) 0.044(3) Uani 1 1 d . . . . .
C108 C 0.6790(7) 0.6205(4) 0.7713(5) 0.071(4) Uani 1 1 d . . . . .
H108 H 0.7121 0.6128 0.7668 0.086 Uiso 1 1 calc R . . . .
C109 C 0.6699(9) 0.6662(5) 0.7823(6) 0.088(6) Uani 1 1 d . . . . .
H109 H 0.6956 0.6884 0.7839 0.106 Uiso 1 1 calc R . . . .
C110 C 0.6218(9) 0.6769(7) 0.7907(6) 0.080(6) Uani 1 1 d . . . . .
H110 H 0.6150 0.7068 0.7989 0.096 Uiso 1 1 calc R . . . .
C111 C 0.5838(7) 0.6448(6) 0.7873(6) 0.084(5) Uani 1 1 d . . . . .
H111 H 0.5509 0.6529 0.7918 0.101 Uiso 1 1 calc R . . . .
C112 C 0.5945(6) 0.5999(5) 0.7771(5) 0.066(4) Uani 1 1 d . . . . .
H112 H 0.5689 0.5779 0.7773 0.079 Uiso 1 1 calc R . . . .
C113 C 0.6066(6) 0.5571(6) 0.5036(6) 0.072(5) Uani 1 1 d . . . . .
H11A H 0.6076 0.5824 0.5254 0.087 Uiso 1 1 calc R . . . .
H11B H 0.5727 0.5430 0.4993 0.087 Uiso 1 1 calc R . . . .
C114 C 0.6172(7) 0.5736(8) 0.4587(7) 0.098(7) Uani 1 1 d . . . . .
H11C H 0.6131 0.6066 0.4564 0.118 Uiso 1 1 calc R . . . .
H11D H 0.5937 0.5595 0.4330 0.118 Uiso 1 1 calc R . . . .
C115 C 0.6713(7) 0.5606(6) 0.4577(6) 0.074(5) Uani 1 1 d . . . . .
H11E H 0.6933 0.5874 0.4600 0.088 Uiso 1 1 calc R . . . .
H11F H 0.6734 0.5445 0.4290 0.088 Uiso 1 1 calc R . . . .
C116 C 0.6868(7) 0.5303(6) 0.4987(6) 0.079(6) Uani 1 1 d . . . . .
H11G H 0.6976 0.5008 0.4886 0.095 Uiso 1 1 calc R . . . .
H11H H 0.7158 0.5437 0.5200 0.095 Uiso 1 1 calc R . . . .
Sn4 Sn 0.64127(3) 0.03382(3) 0.74227(3) 0.0497(2) Uani 1 1 d . . . . .
Ca4 Ca 0.63407(9) -0.02519(8) 0.58011(8) 0.0309(5) Uani 1 1 d . . . . .
O4 O 0.6420(4) 0.0198(3) 0.5126(3) 0.050(2) Uani 1 1 d . . . . .
N13 N 0.5587(4) -0.0666(4) 0.5495(4) 0.038(2) Uani 1 1 d . . . . .
N14 N 0.6718(4) -0.0896(3) 0.5514(4) 0.035(2) Uani 1 1 d . . . . .
N15 N 0.6472(5) -0.0359(4) 0.6626(3) 0.039(2) Uani 1 1 d . . . . .
N16 N 0.6487(4) 0.0367(3) 0.6359(4) 0.038(2) Uani 1 1 d . . . . .
C03J C 0.6726(7) 0.0523(6) 0.4496(6) 0.067(5) Uani 1 1 d . . . . .
H03A H 0.6913 0.0804 0.4466 0.080 Uiso 1 1 calc R . . . .
H03B H 0.6794 0.0306 0.4262 0.080 Uiso 1 1 calc R . . . .
C05A C 0.6879(6) 0.0325(5) 0.4982(6) 0.054(4) Uani 1 1 d . . . . .
H05A H 0.7101 0.0060 0.4978 0.065 Uiso 1 1 calc R . . . .
H05B H 0.7064 0.0551 0.5194 0.065 Uiso 1 1 calc R . . . .
C06A C 0.6172(7) 0.0609(8) 0.4449(8) 0.117(9) Uani 1 1 d . . . . .
H06A H 0.6106 0.0935 0.4425 0.140 Uiso 1 1 calc R . . . .
H06B H 0.5987 0.0464 0.4167 0.140 Uiso 1 1 calc R . . . .
C020 C 0.5999(6) 0.0433(6) 0.4837(6) 0.066(4) Uani 1 1 d . . . . .
H02A H 0.5713 0.0224 0.4737 0.079 Uiso 1 1 calc R . . . .
H02B H 0.5878 0.0681 0.5012 0.079 Uiso 1 1 calc R . . . .
C175 C 0.5110(5) -0.1362(5) 0.5670(5) 0.046(3) Uani 1 1 d . . . . .
H17L H 0.4812 -0.1196 0.5514 0.069 Uiso 1 1 calc GR . . . .
H17M H 0.5094 -0.1396 0.5994 0.069 Uiso 1 1 calc GR . . . .
H17N H 0.5117 -0.1659 0.5530 0.069 Uiso 1 1 calc GR . . . .
C176 C 0.5604(5) -0.1097(5) 0.5624(4) 0.040(3) Uani 1 1 d . . . . .
C177 C 0.6054(5) -0.1366(4) 0.5740(4) 0.036(3) Uani 1 1 d . . . . .
H177 H 0.601(5) -0.159(4) 0.584(4) 0.04(4) Uiso 1 1 d . . . . .
C178 C 0.6556(5) -0.1293(4) 0.5651(4) 0.037(3) Uani 1 1 d . . . . .
C179 C 0.6921(5) -0.1696(4) 0.5720(5) 0.044(3) Uani 1 1 d . . . . .
H17O H 0.6801 -0.1917 0.5919 0.067 Uiso 1 1 calc GR . . . .
H17P H 0.7262 -0.1594 0.5862 0.067 Uiso 1 1 calc GR . . . .
H17Q H 0.6932 -0.1833 0.5423 0.067 Uiso 1 1 calc GR . . . .
C180 C 0.5105(5) -0.0439(4) 0.5333(5) 0.041(3) Uani 1 1 d . . . . .
C181 C 0.4825(5) -0.0227(5) 0.5627(5) 0.046(3) Uani 1 1 d . . . . .
C182 C 0.4370(6) 0.0019(5) 0.5436(6) 0.057(4) Uani 1 1 d . . . . .
H182 H 0.4183 0.0171 0.5631 0.068 Uiso 1 1 calc R . . . .
C183 C 0.4205(6) 0.0029(6) 0.4956(7) 0.067(5) Uani 1 1 d . . . . .
H183 H 0.3905 0.0189 0.4831 0.081 Uiso 1 1 calc R . . . .
C184 C 0.4467(6) -0.0185(6) 0.4668(6) 0.061(4) Uani 1 1 d . . . . .
H184 H 0.4341 -0.0175 0.4348 0.073 Uiso 1 1 calc R . . . .
C185 C 0.4923(5) -0.0423(5) 0.4834(5) 0.045(3) Uani 1 1 d . . . . .
C186 C 0.5133(6) 0.0259(5) 0.6339(5) 0.058(4) Uani 1 1 d . . . . .
H18A H 0.4827 0.0445 0.6262 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.5403 0.0386 0.6197 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.5245 0.0252 0.6672 0.087 Uiso 1 1 calc GR . . . .
C187 C 0.5012(5) -0.0224(5) 0.6159(5) 0.045(3) Uani 1 1 d . . . . .
H187 H 0.5332 -0.0404 0.6231 0.054 Uiso 1 1 calc R . . . .
C188 C 0.4607(6) -0.0452(5) 0.6400(6) 0.061(4) Uani 1 1 d . . . . .
H18D H 0.4295 -0.0272 0.6347 0.092 Uiso 1 1 calc GR . . . .
H18E H 0.4740 -0.0473 0.6729 0.092 Uiso 1 1 calc GR . . . .
H18F H 0.4532 -0.0754 0.6274 0.092 Uiso 1 1 calc GR . . . .
C189 C 0.5094(7) -0.0455(7) 0.4008(5) 0.080(5) Uani 1 1 d . . . . .
H18G H 0.4745 -0.0530 0.3862 0.119 Uiso 1 1 calc GR . . . .
H18H H 0.5331 -0.0577 0.3826 0.119 Uiso 1 1 calc GR . . . .
H18I H 0.5132 -0.0129 0.4029 0.119 Uiso 1 1 calc GR . . . .
C190 C 0.5214(6) -0.0664(6) 0.4504(5) 0.064(4) Uani 1 1 d . . . . .
H190 H 0.5584 -0.0618 0.4625 0.077 Uiso 1 1 calc R . . . .
C191 C 0.5121(7) -0.1176(6) 0.4475(5) 0.082(5) Uani 1 1 d . . . . .
H19A H 0.4756 -0.1236 0.4434 0.122 Uiso 1 1 calc GR . . . .
H19B H 0.5296 -0.1318 0.4758 0.122 Uiso 1 1 calc GR . . . .
H19C H 0.5252 -0.1298 0.4214 0.122 Uiso 1 1 calc GR . . . .
C192 C 0.7183(5) -0.0872(4) 0.5319(4) 0.035(3) Uani 1 1 d . . . . .
C193 C 0.7640(5) -0.0687(4) 0.5587(5) 0.039(3) Uani 1 1 d . . . . .
C194 C 0.8059(5) -0.0600(4) 0.5376(6) 0.048(3) Uani 1 1 d . . . . .
H194 H 0.8359 -0.0474 0.5550 0.058 Uiso 1 1 calc R . . . .
C195 C 0.8035(6) -0.0699(5) 0.4906(6) 0.059(4) Uani 1 1 d . . . . .
H195 H 0.8318 -0.0640 0.4766 0.071 Uiso 1 1 calc R . . . .
C196 C 0.7589(6) -0.0886(5) 0.4648(5) 0.052(4) Uani 1 1 d . . . . .
H196 H 0.7576 -0.0953 0.4334 0.062 Uiso 1 1 calc R . . . .
C197 C 0.7156(6) -0.0977(5) 0.4849(5) 0.047(3) Uani 1 1 d . . . . .
C198 C 0.7786(7) -0.0085(6) 0.6219(6) 0.066(4) Uani 1 1 d . . . . .
H19D H 0.7522 0.0098 0.6032 0.098 Uiso 1 1 calc GR . . . .
H19E H 0.8119 -0.0001 0.6154 0.098 Uiso 1 1 calc GR . . . .
H19F H 0.7783 -0.0034 0.6544 0.098 Uiso 1 1 calc GR . . . .
C199 C 0.7680(5) -0.0602(4) 0.6100(5) 0.044(3) Uani 1 1 d . . . . .
H199 H 0.7345 -0.0680 0.6181 0.053 Uiso 1 1 calc R . . . .
C200 C 0.8091(6) -0.0896(6) 0.6399(5) 0.059(4) Uani 1 1 d . . . . .
H20A H 0.8415 -0.0858 0.6297 0.089 Uiso 1 1 calc GR . . . .
H20B H 0.7989 -0.1211 0.6369 0.089 Uiso 1 1 calc GR . . . .
H20C H 0.8130 -0.0804 0.6720 0.089 Uiso 1 1 calc GR . . . .
C201 C 0.6461(6) -0.0854(6) 0.4129(6) 0.066(4) Uani 1 1 d . . . . .
H20D H 0.6721 -0.0820 0.3940 0.099 Uiso 1 1 calc GR . . . .
H20E H 0.6383 -0.0560 0.4246 0.099 Uiso 1 1 calc GR . . . .
H20F H 0.6153 -0.0983 0.3945 0.099 Uiso 1 1 calc GR . . . .
C202 C 0.6663(5) -0.1172(5) 0.4539(5) 0.044(3) Uani 1 1 d . . . . .
H202 H 0.6394 -0.1195 0.4730 0.053 Uiso 1 1 calc R . . . .
C203 C 0.6763(7) -0.1648(6) 0.4369(6) 0.073(5) Uani 1 1 d . . . . .
H20G H 0.6899 -0.1838 0.4632 0.109 Uiso 1 1 calc GR . . . .
H20H H 0.7008 -0.1631 0.4164 0.109 Uiso 1 1 calc GR . . . .
H20I H 0.6444 -0.1776 0.4204 0.109 Uiso 1 1 calc GR . . . .
C204 C 0.6487(5) 0.0083(5) 0.6712(4) 0.037(3) Uani 1 1 d . . . . .
C205 C 0.6953(5) -0.1000(4) 0.7016(5) 0.057(4) Uani 1 1 d . . . . .
H20J H 0.6906 -0.1171 0.6730 0.085 Uiso 1 1 calc GR . . . .
H20K H 0.6983 -0.1208 0.7275 0.085 Uiso 1 1 calc GR . . . .
H20L H 0.7263 -0.0820 0.7047 0.085 Uiso 1 1 calc GR . . . .
C206 C 0.6492(5) -0.0688(4) 0.7011(4) 0.041(3) Uani 1 1 d . . . . .
H206 H 0.6542 -0.0519 0.7307 0.050 Uiso 1 1 calc R . . . .
C207 C 0.5997(6) -0.0964(5) 0.6962(5) 0.052(4) Uani 1 1 d . . . . .
H20M H 0.5933 -0.1116 0.6664 0.078 Uiso 1 1 calc GR . . . .
H20N H 0.5713 -0.0764 0.6983 0.078 Uiso 1 1 calc GR . . . .
H20O H 0.6031 -0.1188 0.7207 0.078 Uiso 1 1 calc GR . . . .
C208 C 0.7099(7) 0.1005(5) 0.6580(6) 0.089(6) Uani 1 1 d . . . . .
H20P H 0.7224 0.0887 0.6888 0.134 Uiso 1 1 calc GR . . . .
H20Q H 0.7118 0.1333 0.6585 0.134 Uiso 1 1 calc GR . . . .
H20R H 0.7308 0.0887 0.6370 0.134 Uiso 1 1 calc GR . . . .
C209 C 0.6552(6) 0.0860(4) 0.6419(5) 0.050(3) Uani 1 1 d . . . . .
H209 H 0.6356 0.0956 0.6658 0.060 Uiso 1 1 calc R . . . .
C210 C 0.6321(5) 0.1100(4) 0.5971(6) 0.068(4) Uani 1 1 d . . . . .
H21A H 0.5958 0.1028 0.5889 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.6493 0.1000 0.5727 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.6363 0.1425 0.6013 0.103 Uiso 1 1 calc GR . . . .
C211 C 0.7150(6) 0.0239(4) 0.7850(4) 0.050(3) Uani 1 1 d . . . . .
C212 C 0.7608(7) 0.0229(6) 0.7671(6) 0.082(5) Uani 1 1 d . . . . .
H212 H 0.7591 0.0249 0.7350 0.098 Uiso 1 1 calc R . . . .
C213 C 0.8083(7) 0.0190(7) 0.7962(7) 0.100(7) Uani 1 1 d . . . . .
H213 H 0.8380 0.0185 0.7832 0.120 Uiso 1 1 calc R . . . .
C214 C 0.8130(8) 0.0160(6) 0.8426(7) 0.082(7) Uani 1 1 d . . . . .
H214 H 0.8455 0.0132 0.8616 0.098 Uiso 1 1 calc R . . . .
C215 C 0.7701(8) 0.0171(5) 0.8612(6) 0.076(5) Uani 1 1 d . . . . .
H215 H 0.7730 0.0144 0.8934 0.091 Uiso 1 1 calc R . . . .
C216 C 0.7221(7) 0.0221(4) 0.8336(5) 0.061(4) Uani 1 1 d . . . . .
H216 H 0.6933 0.0244 0.8478 0.073 Uiso 1 1 calc R . . . .
C217 C 0.6194(5) 0.1039(4) 0.7507(5) 0.047(3) Uani 1 1 d . . . . .
C218 C 0.6465(6) 0.1309(4) 0.7864(5) 0.062(4) Uani 1 1 d . . . . .
H218 H 0.6763 0.1193 0.8051 0.074 Uiso 1 1 calc R . . . .
C219 C 0.6309(9) 0.1735(5) 0.7944(6) 0.077(6) Uani 1 1 d . . . . .
H219 H 0.6499 0.1899 0.8191 0.093 Uiso 1 1 calc R . . . .
C220 C 0.5890(6) 0.1934(5) 0.7685(5) 0.066(4) Uani 1 1 d . . . . .
H220 H 0.5795 0.2230 0.7752 0.079 Uiso 1 1 calc R . . . .
C221 C 0.5600(5) 0.1693(5) 0.7316(5) 0.061(4) Uani 1 1 d . . . . .
H221 H 0.5309 0.1824 0.7132 0.074 Uiso 1 1 calc R . . . .
C222 C 0.5754(5) 0.1257(5) 0.7229(5) 0.062(4) Uani 1 1 d . . . . .
H222 H 0.5563 0.1097 0.6979 0.074 Uiso 1 1 calc R . . . .
C223 C 0.5848(6) -0.0014(6) 0.7740(6) 0.067(4) Uani 1 1 d . . . . .
C224 C 0.5343(6) 0.0174(6) 0.7699(5) 0.069(4) Uani 1 1 d . . . . .
H224 H 0.5274 0.0463 0.7567 0.082 Uiso 1 1 calc R . . . .
C225 C 0.4954(7) -0.0062(7) 0.7850(6) 0.095(7) Uani 1 1 d . . . . .
H225 H 0.4617 0.0050 0.7796 0.114 Uiso 1 1 calc R . . . .
C226 C 0.5079(9) -0.0484(8) 0.8094(6) 0.104(9) Uani 1 1 d . . . . .
H226 H 0.4823 -0.0642 0.8211 0.125 Uiso 1 1 calc R . . . .
C227 C 0.5563(10) -0.0655(7) 0.8155(7) 0.102(9) Uani 1 1 d . . . . .
H227 H 0.5640 -0.0931 0.8313 0.122 Uiso 1 1 calc R . . . .
C228 C 0.5949(7) -0.0423(6) 0.7985(5) 0.074(5) Uani 1 1 d . . . . .
H228 H 0.6282 -0.0544 0.8036 0.089 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 0.0181 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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Sn1 C30 120.5(5) . . ?
C37 Sn1 C43 100.1(5) . . ?
C43 Sn1 C30 113.7(5) . . ?
C49 Sn1 C30 107.4(5) . . ?
C49 Sn1 C37 106.5(5) . . ?
C49 Sn1 C43 107.7(6) . . ?
O1 Ca1 N1 97.9(4) . . ?
N2 Ca1 O1 89.8(4) . . ?
N2 Ca1 N1 80.2(4) . . ?
N2 Ca1 N3 146.0(4) . . ?
N2 Ca1 N4 108.9(4) . . ?
N3 Ca1 O1 94.5(4) . . ?
N3 Ca1 N1 132.2(4) . . ?
N3 Ca1 N4 57.1(4) . . ?
N4 Ca1 O1 150.4(4) . . ?
N4 Ca1 N1 107.6(4) . . ?
C55 O1 Ca1 121.5(8) . . ?
C55 O1 C58 108.2(11) . . ?
C58 O1 Ca1 129.2(9) . . ?
C2 N1 Ca1 111.9(8) . . ?
C2 N1 C6 120.9(10) . . ?
C6 N1 Ca1 123.9(7) . . ?
C4 N2 Ca1 112.3(7) . . ?
C4 N2 C18 121.1(10) . . ?
C18 N2 Ca1 123.2(7) . . ?
C30 N3 Ca1 92.5(8) . . ?
C30 N3 C32 118.8(11) . . ?
C32 N3 Ca1 148.5(9) . . ?
C30 N4 Ca1 94.2(8) . . ?
C30 N4 C35 120.5(11) . . ?
C35 N4 Ca1 144.9(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.3(11) . . ?
N1 C2 C3 124.5(12) . . ?
C3 C2 C1 116.1(12) . . ?
C2 C3 H3 119(5) . . ?
C4 C3 C2 131.2(12) . . ?
C4 C3 H3 109(5) . . ?
N2 C4 C3 123.5(11) . . ?
N2 C4 C5 119.6(11) . . ?
C3 C4 C5 117.0(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.4(12) . . ?
C7 C6 C11 121.4(13) . . ?
C11 C6 N1 119.1(12) . . ?
C6 C7 C13 120.6(14) . . ?
C8 C7 C6 115.8(16) . . ?
C8 C7 C13 123.5(15) . . ?
C7 C8 H8 117.5 . . ?
C9 C8 C7 125.0(17) . . ?
C9 C8 H8 117.5 . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.2(16) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.8(16) . . ?
C11 C10 H10 118.6 . . ?
C6 C11 C16 123.6(12) . . ?
C10 C11 C6 117.7(14) . . ?
C10 C11 C16 118.7(14) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 112.9(13) . . ?
C7 C13 H13 107.2 . . ?
C7 C13 C14 112.3(15) . . ?
C12 C13 H13 107.2 . . ?
C12 C13 C14 109.9(15) . . ?
C14 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 C15 114.5(14) . . ?
C11 C16 H16 108.1 . . ?
C11 C16 C17 110.1(12) . . ?
C15 C16 H16 108.1 . . ?
C15 C16 C17 107.7(13) . . ?
C17 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 118.6(12) . . ?
C23 C18 N2 120.2(12) . . ?
C23 C18 C19 121.0(12) . . ?
C18 C19 C25 121.5(12) . . ?
C20 C19 C18 118.5(13) . . ?
C20 C19 C25 120.0(14) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(15) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(14) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(15) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 117.6(14) . . ?
C18 C23 C28 122.7(12) . . ?
C22 C23 C28 119.7(13) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 C24 112.7(14) . . ?
C19 C25 H25 107.3 . . ?
C24 C25 H25 107.3 . . ?
C26 C25 C19 111.5(14) . . ?
C26 C25 C24 110.4(16) . . ?
C26 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 C27 112.1(12) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 111.7(12) . . ?
C27 C28 H28 107.7 . . ?
C29 C28 C27 109.7(13) . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Sn1 123.7(9) . . ?
N4 C30 Sn1 121.2(9) . . ?
N4 C30 N3 115.1(11) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N3 C32 C31 109.0(12) . . ?
N3 C32 H32 109.6 . . ?
N3 C32 C33 110.4(12) . . ?
C31 C32 H32 109.6 . . ?
C33 C32 C31 108.6(12) . . ?
C33 C32 H32 109.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N4 C35 C34 112.8(11) . . ?
N4 C35 H35 107.8 . . ?
N4 C35 C36 108.8(11) . . ?
C34 C35 H35 107.8 . . ?
C34 C35 C36 111.5(12) . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Sn1 124.1(10) . . ?
C42 C37 Sn1 120.5(10) . . ?
C42 C37 C38 115.3(12) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(15) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 121.3 . . ?
C38 C39 C40 117.4(18) . . ?
C40 C39 H39 121.3 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(17) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(16) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 H42 118.3 . . ?
C41 C42 C37 123.4(15) . . ?
C41 C42 H42 118.3 . . ?
C44 C43 Sn1 120.0(12) . . ?
C44 C43 C48 118.1(14) . . ?
C48 C43 Sn1 121.9(12) . . ?
C43 C44 H44 117.6 . . ?
C43 C44 C45 124.8(19) . . ?
C45 C44 H44 117.6 . . ?
C44 C45 H45 122.5 . . ?
C46 C45 C44 115(2) . . ?
C46 C45 H45 122.5 . . ?
C45 C46 H46 118.3 . . ?
C45 C46 C47 123(2) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120(2) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 118.5(19) . . ?
C43 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C50 C49 Sn1 124.7(12) . . ?
C50 C49 C54 112.9(14) . . ?
C54 C49 Sn1 122.3(10) . . ?
C49 C50 H50 116.5 . . ?
C51 C50 C49 127.0(17) . . ?
C51 C50 H50 116.5 . . ?
C50 C51 H51 121.6 . . ?
C50 C51 C52 116.7(16) . . ?
C52 C51 H51 121.6 . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.7(17) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 121.1 . . ?
C52 C53 C54 117.7(17) . . ?
C54 C53 H53 121.1 . . ?
C49 C54 H54 118.5 . . ?
C53 C54 C49 123.0(15) . . ?
C53 C54 H54 118.5 . . ?
O1 C55 H55A 110.1 . . ?
O1 C55 H55B 110.1 . . ?
O1 C55 C56 108.1(12) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
C55 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
C55 C56 C57 101.9(13) . . ?
H56A C56 H56B 109.3 . . ?
C57 C56 H56A 111.4 . . ?
C57 C56 H56B 111.4 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 C56 103.0(13) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O1 C58 C57 106.0(12) . . ?
O1 C58 H58A 110.5 . . ?
O1 C58 H58B 110.5 . . ?
C57 C58 H58A 110.5 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
C153 Sn3 C146 105.8(5) . . ?
C159 Sn3 C146 108.9(4) . . ?
C159 Sn3 C153 113.5(5) . . ?
C165 Sn3 C146 119.6(5) . . ?
C165 Sn3 C153 105.7(5) . . ?
C165 Sn3 C159 103.5(5) . . ?
O3 Ca3 N10 96.9(3) . . ?
O3 Ca3 N11 151.1(4) . . ?
N9 Ca3 O3 92.6(4) . . ?
N9 Ca3 N10 81.0(4) . . ?
N9 Ca3 N11 105.8(4) . . ?
N9 Ca3 N12 142.5(4) . . ?
N10 Ca3 N11 107.6(4) . . ?
N12 Ca3 O3 95.5(4) . . ?
N12 Ca3 N10 133.9(4) . . ?
N12 Ca3 N11 56.5(3) . . ?
C171 O3 Ca3 125.4(8) . . ?
C174 O3 Ca3 126.5(9) . . ?
C174 O3 C171 107.9(11) . . ?
C118 N9 Ca3 111.3(7) . . ?
C118 N9 C122 118.5(10) . . ?
C122 N9 Ca3 127.8(8) . . ?
C120 N10 Ca3 110.9(8) . . ?
C120 N10 C134 120.2(10) . . ?
C134 N10 Ca3 124.8(7) . . ?
C146 N11 Ca3 94.0(8) . . ?
C146 N11 C148 121.0(11) . . ?
C148 N11 Ca3 144.9(8) . . ?
C146 N12 Ca3 94.0(7) . . ?
C146 N12 C151 116.5(10) . . ?
C151 N12 Ca3 149.5(8) . . ?
H11I C117 H11J 109.5 . . ?
H11I C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C118 C117 H11I 109.5 . . ?
C118 C117 H11J 109.5 . . ?
C118 C117 H11K 109.5 . . ?
N9 C118 C117 120.9(11) . . ?
N9 C118 C119 123.3(11) . . ?
C119 C118 C117 115.8(10) . . ?
C118 C119 H119 117(5) . . ?
C120 C119 C118 132.0(11) . . ?
C120 C119 H119 110(5) . . ?
N10 C120 C119 123.9(11) . . ?
N10 C120 C121 119.8(11) . . ?
C119 C120 C121 116.3(11) . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N9 C122 C123 120.1(12) . . ?
C127 C122 N9 119.5(12) . . ?
C127 C122 C123 120.3(12) . . ?
C122 C123 C129 120.6(12) . . ?
C124 C123 C122 118.3(13) . . ?
C124 C123 C129 121.0(13) . . ?
C123 C124 H124 118.8 . . ?
C123 C124 C125 122.3(14) . . ?
C125 C124 H124 118.8 . . ?
C124 C125 H125 120.6 . . ?
C126 C125 C124 118.8(13) . . ?
C126 C125 H125 120.6 . . ?
C125 C126 H126 118.9 . . ?
C125 C126 C127 122.3(14) . . ?
C127 C126 H126 118.9 . . ?
C122 C127 C126 117.8(13) . . ?
C122 C127 C132 123.2(11) . . ?
C126 C127 C132 118.9(12) . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C129 C128 H12G 109.5 . . ?
C129 C128 H12H 109.5 . . ?
C129 C128 H12I 109.5 . . ?
C123 C129 C128 113.1(13) . . ?
C123 C129 H129 107.8 . . ?
C123 C129 C130 111.0(13) . . ?
C128 C129 H129 107.8 . . ?
C128 C129 C130 109.1(13) . . ?
C130 C129 H129 107.8 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C132 C131 H13D 109.5 . . ?
C132 C131 H13E 109.5 . . ?
C132 C131 H13F 109.5 . . ?
C127 C132 C131 111.2(11) . . ?
C127 C132 H132 107.3 . . ?
C131 C132 H132 107.3 . . ?
C133 C132 C127 112.3(12) . . ?
C133 C132 C131 111.2(13) . . ?
C133 C132 H132 107.3 . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C135 C134 N10 120.8(13) . . ?
C135 C134 C139 120.3(13) . . ?
C139 C134 N10 118.5(12) . . ?
C134 C135 C136 117.3(15) . . ?
C134 C135 C141 119.7(13) . . ?
C136 C135 C141 123.0(14) . . ?
C135 C136 H136 118.2 . . ?
C137 C136 C135 123.7(16) . . ?
C137 C136 H136 118.2 . . ?
C136 C137 H137 121.4 . . ?
C138 C137 C136 117.2(16) . . ?
C138 C137 H137 121.4 . . ?
C137 C138 H138 118.2 . . ?
C137 C138 C139 123.6(17) . . ?
C139 C138 H138 118.2 . . ?
C134 C139 C144 123.1(12) . . ?
C138 C139 C134 117.8(14) . . ?
C138 C139 C144 119.1(14) . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C141 C140 H14D 109.5 . . ?
C141 C140 H14E 109.5 . . ?
C141 C140 H14F 109.5 . . ?
C135 C141 C140 112.9(13) . . ?
C135 C141 H141 107.1 . . ?
C135 C141 C142 113.2(14) . . ?
C140 C141 H141 107.1 . . ?
C142 C141 C140 109.0(13) . . ?
C142 C141 H141 107.1 . . ?
C141 C142 H14G 109.5 . . ?
C141 C142 H14H 109.5 . . ?
C141 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C144 C143 H14J 109.5 . . ?
C144 C143 H14K 109.5 . . ?
C144 C143 H14L 109.5 . . ?
C139 C144 C143 113.6(14) . . ?
C139 C144 H144 108.4 . . ?
C139 C144 C145 110.7(13) . . ?
C143 C144 H144 108.4 . . ?
C143 C144 C145 107.4(13) . . ?
C145 C144 H144 108.4 . . ?
C144 C145 H14M 109.5 . . ?
C144 C145 H14N 109.5 . . ?
C144 C145 H14O 109.5 . . ?
H14M C145 H14N 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
N11 C146 Sn3 121.0(9) . . ?
N11 C146 N12 115.0(11) . . ?
N12 C146 Sn3 123.9(9) . . ?
H14P C147 H14Q 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
C148 C147 H14P 109.5 . . ?
C148 C147 H14Q 109.5 . . ?
C148 C147 H14R 109.5 . . ?
N11 C148 C147 111.5(11) . . ?
N11 C148 H148 108.6 . . ?
N11 C148 C149 110.6(11) . . ?
C147 C148 H148 108.6 . . ?
C147 C148 C149 108.8(11) . . ?
C149 C148 H148 108.6 . . ?
C148 C149 H14S 109.5 . . ?
C148 C149 H14T 109.5 . . ?
C148 C149 H14U 109.5 . . ?
H14S C149 H14T 109.5 . . ?
H14S C149 H14U 109.5 . . ?
H14T C149 H14U 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C151 C150 H15D 109.5 . . ?
C151 C150 H15E 109.5 . . ?
C151 C150 H15F 109.5 . . ?
N12 C151 C150 113.1(11) . . ?
N12 C151 H151 108.4 . . ?
N12 C151 C152 108.0(10) . . ?
C150 C151 H151 108.4 . . ?
C152 C151 C150 110.3(14) . . ?
C152 C151 H151 108.4 . . ?
C151 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C154 C153 Sn3 120.3(9) . . ?
C154 C153 C158 117.5(11) . . ?
C158 C153 Sn3 122.0(10) . . ?
C153 C154 H154 119.2 . . ?
C155 C154 C153 121.6(13) . . ?
C155 C154 H154 119.2 . . ?
C154 C155 H155 119.8 . . ?
C156 C155 C154 120.4(13) . . ?
C156 C155 H155 119.8 . . ?
C155 C156 H156 120.5 . . ?
C155 C156 C157 118.9(14) . . ?
C157 C156 H156 120.5 . . ?
C156 C157 H157 119.9 . . ?
C158 C157 C156 120.1(15) . . ?
C158 C157 H157 119.9 . . ?
C153 C158 H158 119.3 . . ?
C157 C158 C153 121.4(14) . . ?
C157 C158 H158 119.3 . . ?
C160 C159 Sn3 119.6(9) . . ?
C164 C159 Sn3 122.6(10) . . ?
C164 C159 C160 117.7(11) . . ?
C159 C160 H160 119.2 . . ?
C161 C160 C159 121.7(13) . . ?
C161 C160 H160 119.2 . . ?
C160 C161 H161 120.6 . . ?
C162 C161 C160 118.7(14) . . ?
C162 C161 H161 120.6 . . ?
C161 C162 H162 119.2 . . ?
C161 C162 C163 121.7(14) . . ?
C163 C162 H162 119.2 . . ?
C162 C163 H163 120.9 . . ?
C162 C163 C164 118.3(14) . . ?
C164 C163 H163 120.9 . . ?
C159 C164 C163 121.9(14) . . ?
C159 C164 H164 119.1 . . ?
C163 C164 H164 119.1 . . ?
C166 C165 Sn3 121.0(10) . . ?
C170 C165 Sn3 123.0(10) . . ?
C170 C165 C166 115.9(13) . . ?
C165 C166 H166 118.7 . . ?
C165 C166 C167 122.5(14) . . ?
C167 C166 H166 118.7 . . ?
C166 C167 H167 120.7 . . ?
C168 C167 C166 118.7(14) . . ?
C168 C167 H167 120.7 . . ?
C167 C168 H168 120.0 . . ?
C169 C168 C167 120.1(15) . . ?
C169 C168 H168 120.0 . . ?
C168 C169 H169 119.8 . . ?
C168 C169 C170 120.4(17) . . ?
C170 C169 H169 119.8 . . ?
C165 C170 C169 122.2(14) . . ?
C165 C170 H170 118.9 . . ?
C169 C170 H170 118.9 . . ?
O3 C171 H17D 111.0 . . ?
O3 C171 H17E 111.0 . . ?
O3 C171 C172 103.6(12) . . ?
H17D C171 H17E 109.0 . . ?
C172 C171 H17D 111.0 . . ?
C172 C171 H17E 111.0 . . ?
C171 C172 H17F 110.6 . . ?
C171 C172 H17G 110.6 . . ?
C171 C172 C173 105.7(13) . . ?
H17F C172 H17G 108.7 . . ?
C173 C172 H17F 110.6 . . ?
C173 C172 H17G 110.6 . . ?
C172 C173 H17H 110.6 . . ?
C172 C173 H17I 110.6 . . ?
H17H C173 H17I 108.8 . . ?
C174 C173 C172 105.5(13) . . ?
C174 C173 H17H 110.6 . . ?
C174 C173 H17I 110.6 . . ?
O3 C174 C173 107.0(13) . . ?
O3 C174 H17J 110.3 . . ?
O3 C174 H17K 110.3 . . ?
C173 C174 H17J 110.3 . . ?
C173 C174 H17K 110.3 . . ?
H17J C174 H17K 108.6 . . ?
C95 Sn2 C88 106.9(5) . . ?
C101 Sn2 C88 109.8(5) . . ?
C101 Sn2 C95 112.0(4) . . ?
C107 Sn2 C88 120.0(4) . . ?
C107 Sn2 C95 105.0(5) . . ?
C107 Sn2 C101 103.1(5) . . ?
O2 Ca2 N7 148.3(4) . . ?
O2 Ca2 N8 92.8(3) . . ?
O2 Ca2 C61 125.1(4) . . ?
N5 Ca2 O2 93.3(4) . . ?
N5 Ca2 N6 80.7(4) . . ?
N5 Ca2 N7 108.2(4) . . ?
N5 Ca2 N8 142.7(4) . . ?
N5 Ca2 C61 48.2(3) . . ?
N6 Ca2 O2 96.0(4) . . ?
N6 Ca2 N7 109.9(4) . . ?
N6 Ca2 N8 134.9(4) . . ?
N6 Ca2 C61 48.3(4) . . ?
N7 Ca2 N8 56.0(3) . . ?
N7 Ca2 C61 86.3(3) . . ?
N8 Ca2 C61 142.0(3) . . ?
C113 O2 Ca2 122.7(9) . . ?
C116 O2 Ca2 127.7(9) . . ?
C116 O2 C113 109.6(11) . . ?
C60 N5 Ca2 109.8(8) . . ?
C60 N5 C64 118.7(11) . . ?
C64 N5 Ca2 128.5(8) . . ?
C62 N6 Ca2 110.7(8) . . ?
C62 N6 C76 118.0(11) . . ?
C76 N6 Ca2 125.9(8) . . ?
C88 N7 Ca2 92.6(7) . . ?
C88 N7 C90 123.4(10) . . ?
C90 N7 Ca2 144.0(8) . . ?
C88 N8 Ca2 91.7(7) . . ?
C88 N8 C93 121.2(10) . . ?
C93 N8 Ca2 147.0(8) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
N5 C60 C59 120.2(12) . . ?
N5 C60 C61 124.6(13) . . ?
C61 C60 C59 115.2(12) . . ?
Ca2 C61 H61 163(7) . . ?
C60 C61 Ca2 70.0(7) . . ?
C60 C61 H61 114(7) . . ?
C62 C61 Ca2 71.2(7) . . ?
C62 C61 C60 130.1(13) . . ?
C62 C61 H61 112(7) . . ?
N6 C62 C61 124.1(12) . . ?
N6 C62 C63 122.7(12) . . ?
C61 C62 C63 113.2(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N5 117.9(12) . . ?
C65 C64 C69 120.4(12) . . ?
C69 C64 N5 121.2(11) . . ?
C64 C65 C66 118.5(14) . . ?
C64 C65 C71 122.7(12) . . ?
C66 C65 C71 118.8(13) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.8(14) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.1(13) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.4(14) . . ?
C69 C68 H68 119.3 . . ?
C64 C69 C74 121.2(11) . . ?
C68 C69 C64 118.9(13) . . ?
C68 C69 C74 119.8(13) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C65 C71 C70 111.1(13) . . ?
C65 C71 H71 108.1 . . ?
C70 C71 H71 108.1 . . ?
C72 C71 C65 111.9(13) . . ?
C72 C71 C70 109.5(14) . . ?
C72 C71 H71 108.1 . . ?
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 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C69 C74 C73 111.7(11) . . ?
C69 C74 H74 107.6 . . ?
C69 C74 C75 110.5(12) . . ?
C73 C74 H74 107.6 . . ?
C75 C74 C73 111.8(13) . . ?
C75 C74 H74 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N6 117.9(13) . . ?
C81 C76 N6 122.8(14) . . ?
C81 C76 C77 119.2(14) . . ?
C76 C77 C83 121.7(13) . . ?
C78 C77 C76 119.6(15) . . ?
C78 C77 C83 118.7(14) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 C77 119.4(15) . . ?
C79 C78 H78 120.3 . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.3(15) . . ?
C80 C79 H79 118.9 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(16) . . ?
C81 C80 H80 120.2 . . ?
C76 C81 C80 120.0(15) . . ?
C76 C81 C86 120.8(13) . . ?
C80 C81 C86 119.1(14) . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
C77 C83 C82 112.0(12) . . ?
C77 C83 H83 107.4 . . ?
C77 C83 C84 113.9(14) . . ?
C82 C83 H83 107.4 . . ?
C82 C83 C84 108.3(14) . . ?
C84 C83 H83 107.4 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C81 C86 C85 110.6(12) . . ?
C81 C86 H86 107.9 . . ?
C85 C86 H86 107.9 . . ?
C87 C86 C81 112.8(12) . . ?
C87 C86 C85 109.5(14) . . ?
C87 C86 H86 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N7 C88 Sn2 119.0(8) . . ?
N8 C88 Sn2 121.4(9) . . ?
N8 C88 N7 119.6(11) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
N7 C90 C89 110.1(11) . . ?
N7 C90 H90 109.0 . . ?
N7 C90 C91 110.6(10) . . ?
C89 C90 H90 109.0 . . ?
C89 C90 C91 109.2(10) . . ?
C91 C90 H90 109.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
N8 C93 C92 112.5(10) . . ?
N8 C93 H93 108.1 . . ?
N8 C93 C94 108.8(10) . . ?
C92 C93 H93 108.1 . . ?
C92 C93 C94 111.2(11) . . ?
C94 C93 H93 108.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 Sn2 118.9(9) . . ?
C100 C95 Sn2 122.6(11) . . ?
C100 C95 C96 118.3(12) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.7(13) . . ?
C97 C96 H96 119.6 . . ?
C96 C97 H97 120.5 . . ?
C96 C97 C98 119.1(15) . . ?
C98 C97 H97 120.5 . . ?
C97 C98 H98 119.3 . . ?
C99 C98 C97 121.3(16) . . ?
C99 C98 H98 119.3 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0(15) . . ?
C100 C99 H99 120.0 . . ?
C95 C100 C99 120.6(14) . . ?
C95 C100 H100 119.7 . . ?
C99 C100 H100 119.7 . . ?
C102 C101 Sn2 123.1(9) . . ?
C106 C101 Sn2 118.9(10) . . ?
C106 C101 C102 118.0(12) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0(14) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 118.6 . . ?
C102 C103 C104 122.7(14) . . ?
C104 C103 H103 118.6 . . ?
C103 C104 H104 120.8 . . ?
C103 C104 C105 118.3(13) . . ?
C105 C104 H104 120.8 . . ?
C104 C105 H105 119.5 . . ?
C104 C105 C106 121.0(14) . . ?
C106 C105 H105 119.5 . . ?
C101 C106 C105 120.0(13) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 Sn2 123.4(11) . . ?
C108 C107 C112 113.8(12) . . ?
C112 C107 Sn2 122.7(9) . . ?
C107 C108 H108 117.7 . . ?
C107 C108 C109 124.5(17) . . ?
C109 C108 H108 117.7 . . ?
C108 C109 H109 121.3 . . ?
C110 C109 C108 117.4(17) . . ?
C110 C109 H109 121.3 . . ?
C109 C110 H110 119.3 . . ?
C111 C110 C109 121.4(17) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 120.3 . . ?
C110 C111 C112 119.5(17) . . ?
C112 C111 H111 120.3 . . ?
C107 C112 H112 118.4 . . ?
C111 C112 C107 123.1(15) . . ?
C111 C112 H112 118.4 . . ?
O2 C113 H11A 110.3 . . ?
O2 C113 H11B 110.3 . . ?
O2 C113 C114 107.0(13) . . ?
H11A C113 H11B 108.6 . . ?
C114 C113 H11A 110.3 . . ?
C114 C113 H11B 110.3 . . ?
C113 C114 H11C 110.5 . . ?
C113 C114 H11D 110.5 . . ?
C113 C114 C115 106.2(14) . . ?
H11C C114 H11D 108.7 . . ?
C115 C114 H11C 110.5 . . ?
C115 C114 H11D 110.5 . . ?
C114 C115 H11E 110.8 . . ?
C114 C115 H11F 110.8 . . ?
C114 C115 C116 104.8(14) . . ?
H11E C115 H11F 108.9 . . ?
C116 C115 H11E 110.8 . . ?
C116 C115 H11F 110.8 . . ?
O2 C116 C115 109.1(14) . . ?
O2 C116 H11G 109.9 . . ?
O2 C116 H11H 109.9 . . ?
C115 C116 H11G 109.9 . . ?
C115 C116 H11H 109.9 . . ?
H11G C116 H11H 108.3 . . ?
C211 Sn4 C204 105.6(5) . . ?
C211 Sn4 C217 107.4(5) . . ?
C211 Sn4 C223 108.1(6) . . ?
C217 Sn4 C204 119.5(5) . . ?
C223 Sn4 C204 115.2(5) . . ?
C223 Sn4 C217 100.7(5) . . ?
O4 Ca4 N16 96.6(4) . . ?
N13 Ca4 O4 99.7(4) . . ?
N13 Ca4 N14 80.5(4) . . ?
N13 Ca4 N15 105.5(4) . . ?
N13 Ca4 N16 131.1(4) . . ?
N14 Ca4 O4 92.2(4) . . ?
N14 Ca4 N15 105.3(4) . . ?
N14 Ca4 N16 144.5(4) . . ?
N15 Ca4 O4 151.3(4) . . ?
N15 Ca4 N16 56.2(4) . . ?
C05A O4 Ca4 127.0(9) . . ?
C05A O4 C020 108.0(10) . . ?
C020 O4 Ca4 124.5(8) . . ?
C176 N13 Ca4 113.8(8) . . ?
C176 N13 C180 121.4(11) . . ?
C180 N13 Ca4 121.2(8) . . ?
C178 N14 Ca4 114.2(8) . . ?
C178 N14 C192 120.5(11) . . ?
C192 N14 Ca4 123.1(8) . . ?
C204 N15 Ca4 93.3(7) . . ?
C204 N15 C206 120.1(10) . . ?
C206 N15 Ca4 146.4(8) . . ?
C204 N16 Ca4 91.8(7) . . ?
C204 N16 C209 123.0(11) . . ?
C209 N16 Ca4 145.2(9) . . ?
H03A C03J H03B 109.0 . . ?
C05A C03J H03A 111.0 . . ?
C05A C03J H03B 111.0 . . ?
C06A C03J H03A 111.0 . . ?
C06A C03J H03B 111.0 . . ?
C06A C03J C05A 103.7(13) . . ?
O4 C05A C03J 107.0(13) . . ?
O4 C05A H05A 110.3 . . ?
O4 C05A H05B 110.3 . . ?
C03J C05A H05A 110.3 . . ?
C03J C05A H05B 110.3 . . ?
H05A C05A H05B 108.6 . . ?
C03J C06A H06A 109.8 . . ?
C03J C06A H06B 109.8 . . ?
H06A C06A H06B 108.2 . . ?
C020 C06A C03J 109.5(14) . . ?
C020 C06A H06A 109.8 . . ?
C020 C06A H06B 109.8 . . ?
O4 C020 H02A 110.0 . . ?
O4 C020 H02B 110.0 . . ?
C06A C020 O4 108.6(13) . . ?
C06A C020 H02A 110.0 . . ?
C06A C020 H02B 110.0 . . ?
H02A C020 H02B 108.4 . . ?
H17L C175 H17M 109.5 . . ?
H17L C175 H17N 109.5 . . ?
H17M C175 H17N 109.5 . . ?
C176 C175 H17L 109.5 . . ?
C176 C175 H17M 109.5 . . ?
C176 C175 H17N 109.5 . . ?
N13 C176 C175 121.5(12) . . ?
N13 C176 C177 126.0(12) . . ?
C177 C176 C175 112.5(11) . . ?
C176 C177 H177 115(10) . . ?
C176 C177 C178 130.1(12) . . ?
C178 C177 H177 115(9) . . ?
N14 C178 C177 123.8(12) . . ?
N14 C178 C179 119.4(12) . . ?
C177 C178 C179 116.8(11) . . ?
C178 C179 H17O 109.5 . . ?
C178 C179 H17P 109.5 . . ?
C178 C179 H17Q 109.5 . . ?
H17O C179 H17P 109.5 . . ?
H17O C179 H17Q 109.5 . . ?
H17P C179 H17Q 109.5 . . ?
N13 C180 C185 116.9(12) . . ?
C181 C180 N13 123.2(12) . . ?
C181 C180 C185 119.8(13) . . ?
C180 C181 C182 119.7(14) . . ?
C180 C181 C187 121.6(13) . . ?
C182 C181 C187 118.5(14) . . ?
C181 C182 H182 120.4 . . ?
C183 C182 C181 119.1(15) . . ?
C183 C182 H182 120.4 . . ?
C182 C183 H183 119.2 . . ?
C184 C183 C182 121.6(15) . . ?
C184 C183 H183 119.2 . . ?
C183 C184 H184 119.0 . . ?
C183 C184 C185 121.9(16) . . ?
C185 C184 H184 119.0 . . ?
C180 C185 C190 120.9(13) . . ?
C184 C185 C180 117.8(14) . . ?
C184 C185 C190 121.3(14) . . ?
H18A C186 H18B 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C187 C186 H18A 109.5 . . ?
C187 C186 H18B 109.5 . . ?
C187 C186 H18C 109.5 . . ?
C181 C187 H187 108.0 . . ?
C186 C187 C181 111.2(12) . . ?
C186 C187 H187 108.0 . . ?
C186 C187 C188 111.4(13) . . ?
C188 C187 C181 110.0(12) . . ?
C188 C187 H187 108.0 . . ?
C187 C188 H18D 109.5 . . ?
C187 C188 H18E 109.5 . . ?
C187 C188 H18F 109.5 . . ?
H18D C188 H18E 109.5 . . ?
H18D C188 H18F 109.5 . . ?
H18E C188 H18F 109.5 . . ?
H18G C189 H18H 109.5 . . ?
H18G C189 H18I 109.5 . . ?
H18H C189 H18I 109.5 . . ?
C190 C189 H18G 109.5 . . ?
C190 C189 H18H 109.5 . . ?
C190 C189 H18I 109.5 . . ?
C185 C190 C189 111.9(14) . . ?
C185 C190 H190 107.2 . . ?
C185 C190 C191 113.6(14) . . ?
C189 C190 H190 107.2 . . ?
C191 C190 C189 109.5(14) . . ?
C191 C190 H190 107.2 . . ?
C190 C191 H19A 109.5 . . ?
C190 C191 H19B 109.5 . . ?
C190 C191 H19C 109.5 . . ?
H19A C191 H19B 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C193 C192 N14 119.8(11) . . ?
C197 C192 N14 119.2(12) . . ?
C197 C192 C193 120.5(12) . . ?
C192 C193 C199 120.4(12) . . ?
C194 C193 C192 119.4(13) . . ?
C194 C193 C199 120.1(13) . . ?
C193 C194 H194 119.7 . . ?
C193 C194 C195 120.6(13) . . ?
C195 C194 H194 119.7 . . ?
C194 C195 H195 120.1 . . ?
C196 C195 C194 119.7(13) . . ?
C196 C195 H195 120.1 . . ?
C195 C196 H196 119.4 . . ?
C195 C196 C197 121.2(15) . . ?
C197 C196 H196 119.4 . . ?
C192 C197 C196 118.5(14) . . ?
C192 C197 C202 122.6(12) . . ?
C196 C197 C202 118.8(13) . . ?
H19D C198 H19E 109.5 . . ?
H19D C198 H19F 109.5 . . ?
H19E C198 H19F 109.5 . . ?
C199 C198 H19D 109.5 . . ?
C199 C198 H19E 109.5 . . ?
C199 C198 H19F 109.5 . . ?
C193 C199 C198 110.9(11) . . ?
C193 C199 H199 107.7 . . ?
C193 C199 C200 112.7(12) . . ?
C198 C199 H199 107.7 . . ?
C200 C199 C198 109.9(13) . . ?
C200 C199 H199 107.7 . . ?
C199 C200 H20A 109.5 . . ?
C199 C200 H20B 109.5 . . ?
C199 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
C197 C202 H202 107.9 . . ?
C201 C202 C197 111.4(12) . . ?
C201 C202 H202 107.9 . . ?
C203 C202 C197 110.6(12) . . ?
C203 C202 C201 111.0(13) . . ?
C203 C202 H202 107.9 . . ?
C202 C203 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
C202 C203 H20I 109.5 . . ?
H20G C203 H20H 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
N15 C204 Sn4 119.8(9) . . ?
N15 C204 N16 118.2(11) . . ?
N16 C204 Sn4 121.5(9) . . ?
H20J C205 H20K 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
C206 C205 H20J 109.5 . . ?
C206 C205 H20K 109.5 . . ?
C206 C205 H20L 109.5 . . ?
N15 C206 C205 108.4(11) . . ?
N15 C206 H206 108.7 . . ?
N15 C206 C207 111.6(11) . . ?
C205 C206 H206 108.7 . . ?
C205 C206 C207 110.5(11) . . ?
C207 C206 H206 108.7 . . ?
C206 C207 H20M 109.5 . . ?
C206 C207 H20N 109.5 . . ?
C206 C207 H20O 109.5 . . ?
H20M C207 H20N 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
C209 C208 H20P 109.5 . . ?
C209 C208 H20Q 109.5 . . ?
C209 C208 H20R 109.5 . . ?
N16 C209 C208 113.8(12) . . ?
N16 C209 H209 107.6 . . ?
N16 C209 C210 109.7(11) . . ?
C208 C209 H209 107.6 . . ?
C208 C209 C210 110.4(12) . . ?
C210 C209 H209 107.6 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C212 C211 Sn4 122.7(11) . . ?
C216 C211 Sn4 122.4(12) . . ?
C216 C211 C212 114.7(15) . . ?
C211 C212 H212 119.4 . . ?
C213 C212 C211 121.1(17) . . ?
C213 C212 H212 119.4 . . ?
C212 C213 H213 119.1 . . ?
C214 C213 C212 121.9(19) . . ?
C214 C213 H213 119.1 . . ?
C213 C214 H214 120.5 . . ?
C213 C214 C215 118.9(18) . . ?
C215 C214 H214 120.5 . . ?
C214 C215 H215 119.4 . . ?
C214 C215 C216 121.1(18) . . ?
C216 C215 H215 119.4 . . ?
C211 C216 H216 118.9 . . ?
C215 C216 C211 122.2(16) . . ?
C215 C216 H216 118.9 . . ?
C218 C217 Sn4 121.0(11) . . ?
C218 C217 C222 114.6(12) . . ?
C222 C217 Sn4 124.3(9) . . ?
C217 C218 H218 119.2 . . ?
C219 C218 C217 121.7(16) . . ?
C219 C218 H218 119.2 . . ?
C218 C219 H219 118.4 . . ?
C218 C219 C220 123.3(16) . . ?
C220 C219 H219 118.4 . . ?
C219 C220 H220 120.5 . . ?
C219 C220 C221 119.1(14) . . ?
C221 C220 H220 120.5 . . ?
C220 C221 H221 120.7 . . ?
C222 C221 C220 118.6(14) . . ?
C222 C221 H221 120.7 . . ?
C217 C222 H222 118.6 . . ?
C221 C222 C217 122.8(13) . . ?
C221 C222 H222 118.6 . . ?
C224 C223 Sn4 119.3(12) . . ?
C228 C223 Sn4 123.5(13) . . ?
C228 C223 C224 117.3(15) . . ?
C223 C224 H224 119.4 . . ?
C225 C224 C223 121.3(18) . . ?
C225 C224 H224 119.4 . . ?
C224 C225 H225 120.7 . . ?
C224 C225 C226 119(2) . . ?
C226 C225 H225 120.7 . . ?
C225 C226 H226 119.7 . . ?
C227 C226 C225 120.5(17) . . ?
C227 C226 H226 119.7 . . ?
C226 C227 H227 119.8 . . ?
C226 C227 C228 120(2) . . ?
C228 C227 H227 119.8 . . ?
C223 C228 H228 119.2 . . ?
C227 C228 C223 122(2) . . ?
C227 C228 H228 119.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C30 2.214(12) . ?
Sn1 C37 2.165(10) . ?
Sn1 C43 2.167(13) . ?
Sn1 C49 2.094(13) . ?
Ca1 O1 2.377(10) . ?
Ca1 N1 2.382(10) . ?
Ca1 N2 2.341(10) . ?
Ca1 N3 2.373(11) . ?
Ca1 N4 2.377(11) . ?
O1 C55 1.452(17) . ?
O1 C58 1.452(15) . ?
N1 C2 1.328(15) . ?
N1 C6 1.428(15) . ?
N2 C4 1.344(14) . ?
N2 C18 1.412(15) . ?
N3 C30 1.380(17) . ?
N3 C32 1.468(16) . ?
N4 C30 1.311(16) . ?
N4 C35 1.460(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.502(17) . ?
C2 C3 1.408(17) . ?
C3 H3 1.12(9) . ?
C3 C4 1.397(17) . ?
C4 C5 1.533(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.414(19) . ?
C6 C11 1.421(18) . ?
C7 C8 1.38(2) . ?
C7 C13 1.49(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.37(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(19) . ?
C11 C16 1.50(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.52(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.54(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.53(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.549(19) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.430(19) . ?
C18 C23 1.399(18) . ?
C19 C20 1.391(19) . ?
C19 C25 1.51(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.37(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.39(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.419(18) . ?
C23 C28 1.503(19) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.52(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.51(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.53(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.528(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.531(19) . ?
C32 H32 0.9800 . ?
C32 C33 1.50(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.519(18) . ?
C35 H35 0.9800 . ?
C35 C36 1.530(19) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.420(18) . ?
C37 C42 1.391(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.39(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.41(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.34(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.37(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.38(2) . ?
C43 C48 1.39(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.41(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.36(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.37(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.43(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(18) . ?
C49 C54 1.42(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.36(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.37(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.36(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.40(2) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.471(19) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.54(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.50(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
Sn3 C146 2.222(12) . ?
Sn3 C153 2.180(10) . ?
Sn3 C159 2.165(10) . ?
Sn3 C165 2.137(13) . ?
Ca3 O3 2.387(9) . ?
Ca3 N9 2.343(9) . ?
Ca3 N10 2.394(10) . ?
Ca3 N11 2.403(11) . ?
Ca3 N12 2.383(11) . ?
O3 C171 1.466(17) . ?
O3 C174 1.454(17) . ?
N9 C118 1.331(14) . ?
N9 C122 1.415(15) . ?
N10 C120 1.318(14) . ?
N10 C134 1.434(15) . ?
N11 C146 1.324(16) . ?
N11 C148 1.449(16) . ?
N12 C146 1.360(16) . ?
N12 C151 1.470(15) . ?
C117 H11I 0.9600 . ?
C117 H11J 0.9600 . ?
C117 H11K 0.9600 . ?
C117 C118 1.517(16) . ?
C118 C119 1.418(17) . ?
C119 H119 1.14(9) . ?
C119 C120 1.418(17) . ?
C120 C121 1.505(16) . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C122 C123 1.418(18) . ?
C122 C127 1.402(18) . ?
C123 C124 1.376(19) . ?
C123 C129 1.50(2) . ?
C124 H124 0.9300 . ?
C124 C125 1.39(2) . ?
C125 H125 0.9300 . ?
C125 C126 1.36(2) . ?
C126 H126 0.9300 . ?
C126 C127 1.410(18) . ?
C127 C132 1.541(18) . ?
C128 H12G 0.9600 . ?
C128 H12H 0.9600 . ?
C128 H12I 0.9600 . ?
C128 C129 1.52(2) . ?
C129 H129 0.9800 . ?
C129 C130 1.516(19) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C131 C132 1.54(2) . ?
C132 H132 0.9800 . ?
C132 C133 1.500(19) . ?
C133 H13G 0.9600 . ?
C133 H13H 0.9600 . ?
C133 H13I 0.9600 . ?
C134 C135 1.388(19) . ?
C134 C139 1.428(18) . ?
C135 C136 1.40(2) . ?
C135 C141 1.51(2) . ?
C136 H136 0.9300 . ?
C136 C137 1.37(2) . ?
C137 H137 0.9300 . ?
C137 C138 1.36(2) . ?
C138 H138 0.9300 . ?
C138 C139 1.373(18) . ?
C139 C144 1.51(2) . ?
C140 H14D 0.9600 . ?
C140 H14E 0.9600 . ?
C140 H14F 0.9600 . ?
C140 C141 1.56(2) . ?
C141 H141 0.9800 . ?
C141 C142 1.542(19) . ?
C142 H14G 0.9600 . ?
C142 H14H 0.9600 . ?
C142 H14I 0.9600 . ?
C143 H14J 0.9600 . ?
C143 H14K 0.9600 . ?
C143 H14L 0.9600 . ?
C143 C144 1.53(2) . ?
C144 H144 0.9800 . ?
C144 C145 1.55(2) . ?
C145 H14M 0.9600 . ?
C145 H14N 0.9600 . ?
C145 H14O 0.9600 . ?
C147 H14P 0.9600 . ?
C147 H14Q 0.9600 . ?
C147 H14R 0.9600 . ?
C147 C148 1.532(18) . ?
C148 H148 0.9800 . ?
C148 C149 1.536(17) . ?
C149 H14S 0.9600 . ?
C149 H14T 0.9600 . ?
C149 H14U 0.9600 . ?
C150 H15D 0.9600 . ?
C150 H15E 0.9600 . ?
C150 H15F 0.9600 . ?
C150 C151 1.49(2) . ?
C151 H151 0.9800 . ?
C151 C152 1.491(17) . ?
C152 H15G 0.9600 . ?
C152 H15H 0.9600 . ?
C152 H15I 0.9600 . ?
C153 C154 1.381(16) . ?
C153 C158 1.393(17) . ?
C154 H154 0.9300 . ?
C154 C155 1.377(17) . ?
C155 H155 0.9300 . ?
C155 C156 1.368(19) . ?
C156 H156 0.9300 . ?
C156 C157 1.40(2) . ?
C157 H157 0.9300 . ?
C157 C158 1.36(2) . ?
C158 H158 0.9300 . ?
C159 C160 1.411(18) . ?
C159 C164 1.340(18) . ?
C160 H160 0.9300 . ?
C160 C161 1.381(17) . ?
C161 H161 0.9300 . ?
C161 C162 1.36(2) . ?
C162 H162 0.9300 . ?
C162 C163 1.37(2) . ?
C163 H163 0.9300 . ?
C163 C164 1.417(17) . ?
C164 H164 0.9300 . ?
C165 C166 1.390(17) . ?
C165 C170 1.372(18) . ?
C166 H166 0.9300 . ?
C166 C167 1.391(18) . ?
C167 H167 0.9300 . ?
C167 C168 1.37(2) . ?
C168 H168 0.9300 . ?
C168 C169 1.35(2) . ?
C169 H169 0.9300 . ?
C169 C170 1.38(2) . ?
C170 H170 0.9300 . ?
C171 H17D 0.9700 . ?
C171 H17E 0.9700 . ?
C171 C172 1.50(2) . ?
C172 H17F 0.9700 . ?
C172 H17G 0.9700 . ?
C172 C173 1.51(2) . ?
C173 H17H 0.9700 . ?
C173 H17I 0.9700 . ?
C173 C174 1.50(2) . ?
C174 H17J 0.9700 . ?
C174 H17K 0.9700 . ?
Sn2 C88 2.253(11) . ?
Sn2 C95 2.174(12) . ?
Sn2 C101 2.150(12) . ?
Sn2 C107 2.108(11) . ?
Ca2 O2 2.384(9) . ?
Ca2 N5 2.352(11) . ?
Ca2 N6 2.355(11) . ?
Ca2 N7 2.393(10) . ?
Ca2 N8 2.432(10) . ?
Ca2 C61 3.236(13) . ?
O2 C113 1.408(16) . ?
O2 C116 1.378(19) . ?
N5 C60 1.313(16) . ?
N5 C64 1.442(16) . ?
N6 C62 1.328(15) . ?
N6 C76 1.428(17) . ?
N7 C88 1.329(15) . ?
N7 C90 1.465(15) . ?
N8 C88 1.292(15) . ?
N8 C93 1.453(14) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.488(18) . ?
C60 C61 1.418(19) . ?
C61 H61 0.85(10) . ?
C61 C62 1.415(18) . ?
C62 C63 1.510(16) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.399(18) . ?
C64 C69 1.405(18) . ?
C65 C66 1.407(19) . ?
C65 C71 1.538(19) . ?
C66 H66 0.9300 . ?
C66 C67 1.37(2) . ?
C67 H67 0.9300 . ?
C67 C68 1.37(2) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(17) . ?
C69 C74 1.515(18) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C71 1.54(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.525(19) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 C74 1.532(19) . ?
C74 H74 0.9800 . ?
C74 C75 1.516(19) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.42(2) . ?
C76 C81 1.38(2) . ?
C77 C78 1.42(2) . ?
C77 C83 1.53(2) . ?
C78 H78 0.9300 . ?
C78 C79 1.37(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.36(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.428(18) . ?
C81 C86 1.52(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82 C83 1.54(2) . ?
C83 H83 0.9800 . ?
C83 C84 1.55(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C86 1.547(18) . ?
C86 H86 0.9800 . ?
C86 C87 1.50(2) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C89 C90 1.530(19) . ?
C90 H90 0.9800 . ?
C90 C91 1.532(17) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C92 C93 1.500(17) . ?
C93 H93 0.9800 . ?
C93 C94 1.520(16) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.407(18) . ?
C95 C100 1.392(17) . ?
C96 H96 0.9300 . ?
C96 C97 1.379(19) . ?
C97 H97 0.9300 . ?
C97 C98 1.40(2) . ?
C98 H98 0.9300 . ?
C98 C99 1.35(2) . ?
C99 H99 0.9300 . ?
C99 C100 1.39(2) . ?
C100 H100 0.9300 . ?
C101 C102 1.402(18) . ?
C101 C106 1.395(18) . ?
C102 H102 0.9300 . ?
C102 C103 1.363(17) . ?
C103 H103 0.9300 . ?
C103 C104 1.37(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.37(2) . ?
C105 H105 0.9300 . ?
C105 C106 1.399(18) . ?
C106 H106 0.9300 . ?
C107 C108 1.390(18) . ?
C107 C112 1.401(18) . ?
C108 H108 0.9300 . ?
C108 C109 1.404(19) . ?
C109 H109 0.9300 . ?
C109 C110 1.37(3) . ?
C110 H110 0.9300 . ?
C110 C111 1.36(3) . ?
C111 H111 0.9300 . ?
C111 C112 1.385(18) . ?
C112 H112 0.9300 . ?
C113 H11A 0.9700 . ?
C113 H11B 0.9700 . ?
C113 C114 1.47(2) . ?
C114 H11C 0.9700 . ?
C114 H11D 0.9700 . ?
C114 C115 1.48(2) . ?
C115 H11E 0.9700 . ?
C115 H11F 0.9700 . ?
C115 C116 1.48(2) . ?
C116 H11G 0.9700 . ?
C116 H11H 0.9700 . ?
Sn4 C204 2.243(12) . ?
Sn4 C211 2.116(14) . ?
Sn4 C217 2.153(12) . ?
Sn4 C223 2.152(15) . ?
Ca4 O4 2.406(9) . ?
Ca4 N13 2.349(10) . ?
Ca4 N14 2.354(10) . ?
Ca4 N15 2.384(10) . ?
Ca4 N16 2.414(10) . ?
O4 C05A 1.400(17) . ?
O4 C020 1.433(16) . ?
N13 C176 1.312(16) . ?
N13 C180 1.428(16) . ?
N14 C178 1.322(15) . ?
N14 C192 1.441(16) . ?
N15 C204 1.314(16) . ?
N15 C206 1.470(15) . ?
N16 C204 1.321(16) . ?
N16 C209 1.455(15) . ?
C03J H03A 0.9700 . ?
C03J H03B 0.9700 . ?
C03J C05A 1.51(2) . ?
C03J C06A 1.46(2) . ?
C05A H05A 0.9700 . ?
C05A H05B 0.9700 . ?
C06A H06A 0.9700 . ?
C06A H06B 0.9700 . ?
C06A C020 1.39(2) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C175 H17L 0.9600 . ?
C175 H17M 0.9600 . ?
C175 H17N 0.9600 . ?
C175 C176 1.538(16) . ?
C176 C177 1.406(18) . ?
C177 H177 0.74(11) . ?
C177 C178 1.408(18) . ?
C178 C179 1.507(17) . ?
C179 H17O 0.9600 . ?
C179 H17P 0.9600 . ?
C179 H17Q 0.9600 . ?
C180 C181 1.376(19) . ?
C180 C185 1.445(18) . ?
C181 C182 1.416(19) . ?
C181 C187 1.54(2) . ?
C182 H182 0.9300 . ?
C182 C183 1.39(2) . ?
C183 H183 0.9300 . ?
C183 C184 1.34(2) . ?
C184 H184 0.9300 . ?
C184 C185 1.39(2) . ?
C185 C190 1.51(2) . ?
C186 H18A 0.9600 . ?
C186 H18B 0.9600 . ?
C186 H18C 0.9600 . ?
C186 C187 1.517(19) . ?
C187 H187 0.9800 . ?
C187 C188 1.534(18) . ?
C188 H18D 0.9600 . ?
C188 H18E 0.9600 . ?
C188 H18F 0.9600 . ?
C189 H18G 0.9600 . ?
C189 H18H 0.9600 . ?
C189 H18I 0.9600 . ?
C189 C190 1.54(2) . ?
C190 H190 0.9800 . ?
C190 C191 1.51(2) . ?
C191 H19A 0.9600 . ?
C191 H19B 0.9600 . ?
C191 H19C 0.9600 . ?
C192 C193 1.411(18) . ?
C192 C197 1.391(18) . ?
C193 C194 1.381(18) . ?
C193 C199 1.501(19) . ?
C194 H194 0.9300 . ?
C194 C195 1.39(2) . ?
C195 H195 0.9300 . ?
C195 C196 1.38(2) . ?
C196 H196 0.9300 . ?
C196 C197 1.401(18) . ?
C197 C202 1.543(19) . ?
C198 H19D 0.9600 . ?
C198 H19E 0.9600 . ?
C198 H19F 0.9600 . ?
C198 C199 1.562(19) . ?
C199 H199 0.9800 . ?
C199 C200 1.519(18) . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C201 H20D 0.9600 . ?
C201 H20E 0.9600 . ?
C201 H20F 0.9600 . ?
C201 C202 1.52(2) . ?
C202 H202 0.9800 . ?
C202 C203 1.51(2) . ?
C203 H20G 0.9600 . ?
C203 H20H 0.9600 . ?
C203 H20I 0.9600 . ?
C205 H20J 0.9600 . ?
C205 H20K 0.9600 . ?
C205 H20L 0.9600 . ?
C205 C206 1.514(17) . ?
C206 H206 0.9800 . ?
C206 C207 1.516(18) . ?
C207 H20M 0.9600 . ?
C207 H20N 0.9600 . ?
C207 H20O 0.9600 . ?
C208 H20P 0.9600 . ?
C208 H20Q 0.9600 . ?
C208 H20R 0.9600 . ?
C208 C209 1.49(2) . ?
C209 H209 0.9800 . ?
C209 C210 1.505(18) . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C211 C212 1.40(2) . ?
C211 C216 1.394(17) . ?
C212 H212 0.9300 . ?
C212 C213 1.37(2) . ?
C213 H213 0.9300 . ?
C213 C214 1.34(3) . ?
C214 H214 0.9300 . ?
C214 C215 1.34(3) . ?
C215 H215 0.9300 . ?
C215 C216 1.37(2) . ?
C216 H216 0.9300 . ?
C217 C218 1.390(17) . ?
C217 C222 1.430(19) . ?
C218 H218 0.9300 . ?
C218 C219 1.34(2) . ?
C219 H219 0.9300 . ?
C219 C220 1.34(2) . ?
C220 H220 0.9300 . ?
C220 C221 1.38(2) . ?
C221 H221 0.9300 . ?
C221 C222 1.374(18) . ?
C222 H222 0.9300 . ?
C223 C224 1.42(2) . ?
C223 C228 1.39(2) . ?
C224 H224 0.9300 . ?
C224 C225 1.37(2) . ?
C225 H225 0.9300 . ?
C225 C226 1.43(3) . ?
C226 H226 0.9300 . ?
C226 C227 1.35(3) . ?
C227 H227 0.9300 . ?
C227 C228 1.38(2) . ?
C228 H228 0.9300 . ?
