#------------------------------------------------------------------------------
#$Date: 2023-11-30 18:04:04 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128387.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_7128387
loop_
_publ_author_name
'Höllerhage, Thomas'
'Carpentier, Ambre'
'Spaniol, Thomas P.'
'Maron, Laurent'
'Englert, Ulli'
'Okuda, Jun'
_publ_section_title
;
 Cationic strontium hydride complexes supported by an NNNN-type
 macrocycle.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6316
_journal_page_last               6319
_journal_paper_doi               10.1039/d1cc02040d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'2(C40 H95.97 I0.03 N12 O Sr3), 4(C32 H36 B), 5(C4 H8 O)'
_chemical_formula_sum            'C228 H375.93 B4 I0.07 N24 O7 Sr6'
_chemical_formula_weight         4143.28
_chemical_name_common            'compound 4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.8730(12)
_cell_angle_beta                 90.2679(12)
_cell_angle_gamma                90.7112(12)
_cell_formula_units_Z            2
_cell_length_a                   17.2794(2)
_cell_length_b                   24.7939(4)
_cell_length_c                   28.3335(5)
_cell_measurement_reflns_used    87938
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.45
_cell_measurement_theta_min      2.56
_cell_volume                     11414.5(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
 6550 frames, detector distance = 65 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            100682
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.041
_diffrn_reflns_theta_min         2.557
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.285
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             4439
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2268
_refine_ls_number_reflns         42045
_refine_ls_number_restraints     2321
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0670
_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)+(0.0768P)²+36.3683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31137
_reflns_number_total             42045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02040d2.cif
_cod_data_source_block           4revised
_cod_depositor_comments
'Adding full bibliography for 7128384--7128387.cif.'
_cod_database_code               7128387
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.838
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C15
 1.45 with sigma of 0.02
 N7A-C17A = N7B-C17B = N7A-C16 = N7B-C16 = N7A-C23A = N7B-C23B = N8-C18A
 1.45 with sigma of 0.02
 N8-C18B
 1.45 with sigma of 0.02
 N8-C19A = N8-C19B
 1.45 with sigma of 0.02
 N8-C24A = N8-C24B
 1.45 with sigma of 0.02
 C17A-C18A = C17B-C18B = C19A-C20 = C19B-C20
 1.5 with sigma of 0.02
 C17A-C23A = C17B-C23B = C18A-C19A = C18B-C19B
 -2.4 with sigma of 0.02
 C18A-C24A = C19A-C24A = C18B-C24B = C19B-C24B
 -2.4 with sigma of 0.02
 N8-C18A \\sim N8-C18B
 with sigma of 0.04
 N8-C19A \\sim N8-C19B
 with sigma of 0.04
 C19A-C20 \\sim C19B-C20
 with sigma of 0.04
 Sr1-H1 \\sim Sr2-H1 \\sim Sr1-H2 \\sim Sr3-H2 \\sim Sr2-H3 \\sim Sr3-H3 \\sim
Sr2-H4 \\sim Sr3-H4 \\sim Sr4-
 H5 \\sim Sr5-H5 \\sim Sr4-H6 \\sim Sr6-H6 \\sim Sr5-H7 \\sim Sr6-H7 \\sim
Sr5-H8 \\sim Sr6-H8
 with sigma of 0.02
 Sr2-I4 \\sim Sr3-I4
 with sigma of 0.02
 Sr5-I7 \\sim Sr6-I7
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H16C)=Sof(H16D)=Sof(N7B)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=
 Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(H20C)=Sof(H20D)=
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(N7A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H20A)=Sof(H20B)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
 Sof(I7)=1-FVAR(2)
 Sof(H7)=FVAR(2)
 Uiso(H1)=Uiso(H2)=Uiso(H3)=Uiso(H4)=Uiso(I4)=Uiso(H5)=Uiso(H6)=Uiso(H7)=
 Uiso(I7)=Uiso(H8)=FVAR(3)
 Uiso(N7A)=Uiso(C17A)=Uiso(C18A)=Uiso(C19A)=Uiso(N7B)=Uiso(C17B)=Uiso(C18B)=
 Uiso(C19B)=Uiso(C23A)=Uiso(C24A)=Uiso(C23B)=Uiso(C24B)=FVAR(4)
 Sof(I4)=1-FVAR(5)
 Sof(H4)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C16(H16C,H16D), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,
 H19B), C17B(H17C,H17D), C18B(H18C,H18D), C19B(H19C,H19D), C20(H20A,H20B),
 C20(H20C,H20D), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C105(H10J,H10K),
 C106(H10L,H10M), C107(H10N,H10O), C108(H10P,H10Q), C109(H10R,H10S), C110(H11D,
 H11E), C111(H11F,H11G), C112(H11H,H11I), C117(H11V,H11W), C118(H11X,H11Y),
 C119(H11Z,H19Z), C120(H12D,H12E), C121(H12F,H12G), C122(H12H,H12I), C123(H12J,
 H12K), C124(H12L,H12M), C129(H12Z,H19Y), C130(H13C,H13D), C131(H13E,H13F),
 C132(H13G,H13H), C133(H13I,H13J), C134(H13K,H13L), C135(H13M,H13N), C136(H13O,
 H13P), C141(H14F,H14G), C142(H14H,H14I), C143(H14J,H14K), C144(H14L,H14M)
5.b Me refined with riding coordinates:
 C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C23B(H23D,H23E,H23F), C24B(H24D,
 H24E,H24F)
5.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C44(H44), C46(H46), C50(H50), C52(H52), C54(H54), C58(H58),
 C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C74(H74), C76(H76), C78(H78),
  C82(H82), C84(H84), C86(H86), C90(H90), C92(H92), C94(H94), C98(H98),
 C100(H100), C102(H102), C146(H146), C148(H148), C150(H150), C154(H154),
 C156(H156), C158(H158), C162(H162), C164(H164), C166(H166), C170(H170),
 C172(H172), C174(H174), C178(H178), C180(H180), C182(H182), C186(H186),
 C188(H188), C190(H190), C194(H194), C196(H196), C198(H198), C202(H202),
 C204(H204), C206(H206)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C103(H10D,H10E,H10F), C104(H10G,H10H,
 H10I), C113(H11J,H11K,H11L), C114(H11M,H11N,H11O), C115(H11P,H11Q,H11R),
 C116(H11S,H11T,H11U), C125(H12N,H12O,H12P), C126(H12Q,H12R,H12S), C127(H12T,
 H12U,H12V), C128(H12W,H12X,H12Y), C137(H13Q,H13R,H13S), C138(H13T,H13U,H13V),
 C139(H13W,H13X,H13Y), C140(H14C,H14D,H14E), C151(H15C,H15D,H15E), C152(H15F,
 H15G,H15H), C159(H15I,H15J,H15K), C160(H16E,H16F,H16G), C167(H16H,H16I,H16J),
 C168(H16K,H16L,H16M), C175(H17E,H17F,H17G), C176(H17H,H17I,H17J), C183(H18E,
 H18F,H18G), C184(H18H,H18I,H18J), C191(H19E,H19F,H19G), C192(H19H,H19I,H19J),
 C199(H19K,H19L,H19M), C200(H20E,H20F,H20G), C207(H20H,H20I,H20J), C208(H20K,
 H20L,H20M)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sr1 Sr 0.62929(2) 0.81364(2) 0.84484(2) 0.03290(10) Uani 1 1 d D U . . .
H1 H 0.689(2) 0.800(3) 0.7642(5) 0.068(3) Uiso 1 1 d D . . . .
H2 H 0.510(2) 0.761(2) 0.8110(11) 0.068(3) Uiso 1 1 d D . . . .
Sr2 Sr 0.63394(2) 0.76771(2) 0.67971(2) 0.03541(11) Uani 1 1 d D U . . .
H3 H 0.4975(13) 0.7865(17) 0.699(2) 0.068(3) Uiso 1 1 d D . . . .
H4 H 0.5742(17) 0.6847(12) 0.694(2) 0.068(3) Uiso 0.9673(14) 1 d D . P A 1
I4 I 0.6223(7) 0.6669(6) 0.7261(5) 0.068(3) Uiso 0.0327(14) 1 d D U P A 2
Sr3 Sr 0.44605(2) 0.71387(2) 0.73061(2) 0.03624(11) Uani 1 1 d D U . . .
O1 O 0.5641(2) 0.90380(16) 0.83620(14) 0.0462(8) Uani 1 1 d . U . . .
N1 N 0.6868(3) 0.8952(2) 0.93605(17) 0.0534(11) Uani 1 1 d . U . . .
N2 N 0.7896(2) 0.8085(2) 0.86401(17) 0.0495(11) Uani 1 1 d . U . . .
N3 N 0.6721(3) 0.71590(19) 0.85844(18) 0.0480(11) Uani 1 1 d . U . . .
N4 N 0.5670(2) 0.8026(2) 0.93119(17) 0.0501(11) Uani 1 1 d . U . . .
N5 N 0.7563(3) 0.8438(2) 0.67323(19) 0.0640(14) Uani 1 1 d . U . . .
N6 N 0.7743(4) 0.7160(3) 0.6476(2) 0.0805(18) Uani 1 1 d D U . . .
N8 N 0.6112(3) 0.8209(3) 0.6073(2) 0.083(2) Uani 1 1 d D U . . .
N9 N 0.3832(3) 0.6119(2) 0.6625(2) 0.0641(14) Uani 1 1 d . U . . .
N10 N 0.3159(3) 0.7295(3) 0.67781(19) 0.0580(13) Uani 1 1 d . U . . .
N11 N 0.3130(3) 0.7526(2) 0.78934(18) 0.0565(12) Uani 1 1 d . U . . .
N12 N 0.3812(3) 0.6361(3) 0.7730(2) 0.0639(14) Uani 1 1 d . U . . .
C1 C 0.7766(4) 0.8968(3) 0.9325(3) 0.077(2) Uani 1 1 d . U . . .
H1A H 0.790690 0.919196 0.910720 0.093 Uiso 1 1 calc R . . . .
H1B H 0.797882 0.917667 0.966421 0.093 Uiso 1 1 calc R . . . .
C2 C 0.8130(4) 0.8425(4) 0.9137(2) 0.075(2) Uani 1 1 d . U . . .
H2A H 0.801655 0.820800 0.936458 0.091 Uiso 1 1 calc R . . . .
H2B H 0.869769 0.848822 0.914139 0.091 Uiso 1 1 calc R . . . .
C3 C 0.8049(4) 0.7457(4) 0.8549(3) 0.079(2) Uani 1 1 d . U . . .
H3A H 0.806404 0.725487 0.818158 0.095 Uiso 1 1 calc R . . . .
H3B H 0.856974 0.742825 0.868447 0.095 Uiso 1 1 calc R . . . .
C4 C 0.7520(4) 0.7160(3) 0.8753(4) 0.081(2) Uani 1 1 d . U . . .
H4A H 0.753878 0.733577 0.912360 0.097 Uiso 1 1 calc R . . . .
H4B H 0.768936 0.675822 0.866542 0.097 Uiso 1 1 calc R . . . .
C5 C 0.6154(5) 0.7062(3) 0.8959(3) 0.078(2) Uani 1 1 d . U . . .
H5A H 0.565304 0.693312 0.878303 0.093 Uiso 1 1 calc R . . . .
H5B H 0.634848 0.674388 0.906117 0.093 Uiso 1 1 calc R . . . .
C6 C 0.6009(4) 0.7546(3) 0.9410(3) 0.0681(18) Uani 1 1 d . U . . .
H6A H 0.565721 0.741971 0.962865 0.082 Uiso 1 1 calc R . . . .
H6B H 0.650311 0.767223 0.959489 0.082 Uiso 1 1 calc R . . . .
C7 C 0.5880(4) 0.8596(4) 0.9757(2) 0.0709(18) Uani 1 1 d . U . . .
H7A H 0.553934 0.890330 0.973147 0.085 Uiso 1 1 calc R . . . .
H7B H 0.575952 0.853574 1.007708 0.085 Uiso 1 1 calc R . . . .
C8 C 0.6672(4) 0.8795(3) 0.9781(3) 0.0684(17) Uani 1 1 d . U . . .
H8A H 0.675108 0.913018 1.009081 0.082 Uiso 1 1 calc R . . . .
H8B H 0.702019 0.848815 0.979798 0.082 Uiso 1 1 calc R . . . .
C9 C 0.6629(3) 0.9536(2) 0.9425(2) 0.0522(14) Uani 1 1 d . U . . .
H9A H 0.684682 0.965301 0.915516 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.681729 0.979714 0.974983 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.606305 0.954838 0.941226 0.078 Uiso 1 1 calc GR . . . .
C10 C 0.8358(3) 0.8242(3) 0.8280(2) 0.0560(15) Uani 1 1 d . U . . .
H10A H 0.820709 0.800047 0.793946 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.890662 0.818643 0.833670 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.827268 0.864560 0.832177 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.6562(4) 0.6710(3) 0.8092(2) 0.0552(14) Uani 1 1 d . U . . .
H11A H 0.693747 0.674744 0.784587 0.083 Uiso 1 1 calc GR . . . .
H11B H 0.603758 0.675614 0.797883 0.083 Uiso 1 1 calc GR . . . .
H11C H 0.660536 0.633081 0.812410 0.083 Uiso 1 1 calc GR . . . .
C12 C 0.4829(3) 0.7974(3) 0.9273(2) 0.0473(13) Uani 1 1 d . U . . .
H12A H 0.461296 0.833206 0.926048 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.462546 0.789560 0.956642 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.468245 0.765777 0.896735 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.8203(5) 0.8155(4) 0.6471(3) 0.095(2) Uani 1 1 d . U . . .
H13A H 0.808873 0.801275 0.610658 0.114 Uiso 1 1 calc R . . . .
H13B H 0.865131 0.842270 0.653422 0.114 Uiso 1 1 calc R . . . .
C14 C 0.8379(4) 0.7696(5) 0.6628(4) 0.104(3) Uani 1 1 d . U . . .
H14A H 0.843999 0.784314 0.699794 0.125 Uiso 1 1 calc R . . . .
H14B H 0.888543 0.754318 0.648528 0.125 Uiso 1 1 calc R . . . .
C15 C 0.7830(6) 0.6863(5) 0.5975(3) 0.112(3) Uani 1 1 d D U . . .
H15A H 0.826373 0.659274 0.592190 0.135 Uiso 1 1 calc R . . . .
H15B H 0.794107 0.713176 0.579202 0.135 Uiso 1 1 calc R . . . .
C16 C 0.7135(5) 0.6563(4) 0.5801(3) 0.103(3) Uani 1 1 d D U . . .
H16A H 0.724405 0.628053 0.546575 0.123 Uiso 0.279(9) 1 calc R . P A 1
H16B H 0.702263 0.634031 0.602380 0.123 Uiso 0.279(9) 1 calc R . P A 1
H16C H 0.703611 0.630759 0.599714 0.123 Uiso 0.721(9) 1 calc R . P A 2
H16D H 0.720889 0.631568 0.544743 0.123 Uiso 0.721(9) 1 calc R . P A 2
N7A N 0.6508(10) 0.6804(8) 0.5756(10) 0.0674(10) Uiso 0.279(9) 1 d D U P A 1
C17A C 0.6073(14) 0.7279(8) 0.5748(10) 0.0674(10) Uiso 0.279(9) 1 d D U P A 1
H17A H 0.611127 0.749692 0.611167 0.081 Uiso 0.279(9) 1 calc R . P A 1
H17B H 0.555822 0.708845 0.570990 0.081 Uiso 0.279(9) 1 calc R . P A 1
C18A C 0.5827(15) 0.7776(7) 0.5587(8) 0.0674(10) Uiso 0.279(9) 1 d D U P A 1
H18A H 0.610831 0.779694 0.529023 0.081 Uiso 0.279(9) 1 calc R . P A 1
H18B H 0.526132 0.778767 0.553689 0.081 Uiso 0.279(9) 1 calc R . P A 1
C19A C 0.6884(10) 0.8360(10) 0.5937(7) 0.0674(10) Uiso 0.279(9) 1 d D U P A 1
H19A H 0.684866 0.851671 0.565965 0.081 Uiso 0.279(9) 1 calc R . P A 1
H19B H 0.722168 0.802126 0.583340 0.081 Uiso 0.279(9) 1 calc R . P A 1
N7B N 0.6324(5) 0.6960(4) 0.5825(4) 0.0674(10) Uiso 0.721(9) 1 d D U P A 2
C17B C 0.6458(6) 0.7171(4) 0.5438(4) 0.0674(10) Uiso 0.721(9) 1 d D U P A 2
H17C H 0.636111 0.687830 0.510333 0.081 Uiso 0.721(9) 1 calc R . P A 2
H17D H 0.698615 0.733554 0.545220 0.081 Uiso 0.721(9) 1 calc R . P A 2
C18B C 0.5863(7) 0.7615(4) 0.5572(4) 0.0674(10) Uiso 0.721(9) 1 d D U P A 2
H18C H 0.537746 0.744790 0.565032 0.081 Uiso 0.721(9) 1 calc R . P A 2
H18D H 0.575864 0.773474 0.527828 0.081 Uiso 0.721(9) 1 calc R . P A 2
C19B C 0.6736(5) 0.8535(4) 0.5978(4) 0.0674(10) Uiso 0.721(9) 1 d D U P A 2
H19C H 0.706738 0.827894 0.571373 0.081 Uiso 0.721(9) 1 calc R . P A 2
H19D H 0.652651 0.882907 0.584928 0.081 Uiso 0.721(9) 1 calc R . P A 2
C20 C 0.7190(6) 0.8807(3) 0.6407(3) 0.101(3) Uani 1 1 d D U . . .
H20A H 0.676759 0.905290 0.659371 0.121 Uiso 0.279(9) 1 calc R . P A 1
H20B H 0.758903 0.905147 0.632674 0.121 Uiso 0.279(9) 1 calc R . P A 1
H20C H 0.686947 0.910933 0.663890 0.121 Uiso 0.721(9) 1 calc R . P A 2
H20D H 0.762373 0.900388 0.630229 0.121 Uiso 0.721(9) 1 calc R . P A 2
C21 C 0.7789(3) 0.8860(3) 0.7221(2) 0.0510(14) Uani 1 1 d . U . . .
H21A H 0.735626 0.911613 0.735687 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.823659 0.908516 0.717774 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.792594 0.865930 0.745301 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.7857(4) 0.6813(3) 0.6805(3) 0.0719(19) Uani 1 1 d . U . . .
H22A H 0.787597 0.706641 0.715632 0.108 Uiso 1 1 calc GR . . . .
H22B H 0.834387 0.660506 0.672006 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.742586 0.653818 0.675656 0.108 Uiso 1 1 calc GR . . . .
C23A C 0.5819(14) 0.6393(9) 0.5743(11) 0.0674(10) Uiso 0.279(9) 1 d D U P A 1
H23A H 0.533295 0.657625 0.570815 0.101 Uiso 0.279(9) 1 calc R . P A 1
H23B H 0.587463 0.603687 0.545712 0.101 Uiso 0.279(9) 1 calc R . P A 1
H23C H 0.581306 0.630521 0.605503 0.101 Uiso 0.279(9) 1 calc R . P A 1
C24A C 0.5531(15) 0.8682(11) 0.6298(14) 0.0674(10) Uiso 0.279(9) 1 d D U P A 1
H24A H 0.504722 0.851307 0.636791 0.101 Uiso 0.279(9) 1 calc R . P A 1
H24B H 0.574216 0.895426 0.661138 0.101 Uiso 0.279(9) 1 calc R . P A 1
H24C H 0.542829 0.888216 0.606065 0.101 Uiso 0.279(9) 1 calc R . P A 1
C23B C 0.5619(6) 0.6601(4) 0.5739(4) 0.0674(10) Uiso 0.721(9) 1 d D U P A 2
H23D H 0.554607 0.646044 0.602064 0.101 Uiso 0.721(9) 1 calc R . P A 2
H23E H 0.517173 0.682842 0.571293 0.101 Uiso 0.721(9) 1 calc R . P A 2
H23F H 0.566875 0.627404 0.542744 0.101 Uiso 0.721(9) 1 calc R . P A 2
C24B C 0.5419(6) 0.8571(5) 0.6231(6) 0.0674(10) Uiso 0.721(9) 1 d D U P A 2
H24D H 0.499292 0.834216 0.629529 0.101 Uiso 0.721(9) 1 calc R . P A 2
H24E H 0.553974 0.889440 0.653718 0.101 Uiso 0.721(9) 1 calc R . P A 2
H24F H 0.526622 0.871750 0.596347 0.101 Uiso 0.721(9) 1 calc R . P A 2
C25 C 0.3287(5) 0.6302(4) 0.6287(3) 0.106(3) Uani 1 1 d . U . . .
H25A H 0.360422 0.637453 0.602453 0.128 Uiso 1 1 calc R . . . .
H25B H 0.294182 0.597078 0.611616 0.128 Uiso 1 1 calc R . . . .
C26 C 0.2827(6) 0.6770(4) 0.6489(4) 0.106(3) Uani 1 1 d . U . . .
H26A H 0.243569 0.666640 0.669917 0.127 Uiso 1 1 calc R . . . .
H26B H 0.254302 0.683256 0.620803 0.127 Uiso 1 1 calc R . . . .
C27 C 0.2573(4) 0.7651(5) 0.7154(3) 0.097(3) Uani 1 1 d . U . . .
H27A H 0.272989 0.805925 0.724352 0.117 Uiso 1 1 calc R . . . .
H27B H 0.206616 0.760412 0.697945 0.117 Uiso 1 1 calc R . . . .
C28 C 0.2460(4) 0.7542(5) 0.7601(3) 0.094(3) Uani 1 1 d . U . . .
H28A H 0.218344 0.716835 0.751878 0.113 Uiso 1 1 calc R . . . .
H28B H 0.211209 0.783890 0.781427 0.113 Uiso 1 1 calc R . . . .
C29 C 0.3031(5) 0.7144(4) 0.8211(3) 0.090(2) Uani 1 1 d . U . . .
H29A H 0.342508 0.726205 0.848320 0.108 Uiso 1 1 calc R . . . .
H29B H 0.251727 0.722115 0.837219 0.108 Uiso 1 1 calc R . . . .
C30 C 0.3087(5) 0.6544(4) 0.7967(3) 0.091(2) Uani 1 1 d . U . . .
H30A H 0.266954 0.641608 0.771121 0.109 Uiso 1 1 calc R . . . .
H30B H 0.299732 0.635178 0.821724 0.109 Uiso 1 1 calc R . . . .
C31 C 0.3707(6) 0.5789(4) 0.7322(4) 0.110(3) Uani 1 1 d . U . . .
H31A H 0.421411 0.559668 0.726529 0.132 Uiso 1 1 calc R . . . .
H31B H 0.335217 0.555263 0.744788 0.132 Uiso 1 1 calc R . . . .
C32 C 0.3427(6) 0.5783(4) 0.6866(3) 0.104(3) Uani 1 1 d . U . . .
H32A H 0.288484 0.591461 0.691320 0.125 Uiso 1 1 calc R . . . .
H32B H 0.341513 0.538057 0.663585 0.125 Uiso 1 1 calc R . . . .
C33 C 0.4444(4) 0.5781(3) 0.6314(3) 0.090(3) Uani 1 1 d . U . . .
H33A H 0.470516 0.600772 0.613637 0.134 Uiso 1 1 calc GR . . . .
H33B H 0.421950 0.543222 0.606945 0.134 Uiso 1 1 calc GR . . . .
H33C H 0.481949 0.567624 0.652715 0.134 Uiso 1 1 calc GR . . . .
C34 C 0.3383(4) 0.7624(4) 0.6459(3) 0.088(3) Uani 1 1 d . U . . .
H34A H 0.359277 0.799864 0.666865 0.133 Uiso 1 1 calc GR . . . .
H34B H 0.292962 0.767856 0.627279 0.133 Uiso 1 1 calc GR . . . .
H34C H 0.377897 0.741591 0.622285 0.133 Uiso 1 1 calc GR . . . .
C35 C 0.3324(4) 0.8105(3) 0.8229(3) 0.072(2) Uani 1 1 d . U . . .
H35A H 0.382511 0.810334 0.839162 0.108 Uiso 1 1 calc GR . . . .
H35B H 0.292373 0.823499 0.848591 0.108 Uiso 1 1 calc GR . . . .
H35C H 0.335126 0.836558 0.803574 0.108 Uiso 1 1 calc GR . . . .
C36 C 0.4376(5) 0.6285(4) 0.8092(3) 0.093(3) Uani 1 1 d . U . . .
H36A H 0.485726 0.613432 0.791804 0.140 Uiso 1 1 calc GR . . . .
H36B H 0.416415 0.601396 0.824328 0.140 Uiso 1 1 calc GR . . . .
H36C H 0.448084 0.665496 0.835435 0.140 Uiso 1 1 calc GR . . . .
C37 C 0.4907(3) 0.8960(2) 0.8082(2) 0.0504(13) Uani 1 1 d . U . . .
H37A H 0.446823 0.908570 0.831566 0.060 Uiso 1 1 calc R . . . .
H37B H 0.482383 0.855174 0.787641 0.060 Uiso 1 1 calc R . . . .
C38 C 0.4967(4) 0.9321(3) 0.7751(2) 0.0610(16) Uani 1 1 d . U . . .
H38A H 0.473685 0.970287 0.791395 0.073 Uiso 1 1 calc R . . . .
H38B H 0.470627 0.913104 0.742380 0.073 Uiso 1 1 calc R . . . .
C39 C 0.5826(4) 0.9372(3) 0.7688(2) 0.0536(14) Uani 1 1 d . U . . .
H39A H 0.596211 0.971697 0.760280 0.064 Uiso 1 1 calc R . . . .
H39B H 0.603026 0.902764 0.742782 0.064 Uiso 1 1 calc R . . . .
C40 C 0.6119(3) 0.9423(3) 0.8205(2) 0.0513(13) Uani 1 1 d . U . . .
H40A H 0.666896 0.931286 0.819339 0.062 Uiso 1 1 calc R . . . .
H40B H 0.607007 0.982181 0.843970 0.062 Uiso 1 1 calc R . . . .
B1 B 0.0822(3) 0.8701(2) 0.6112(2) 0.0337(11) Uani 1 1 d . U . . .
C41 C -0.0282(2) 0.2676(2) 0.10059(17) 0.0305(9) Uani 1 1 d . U . . .
C42 C 0.0220(2) 0.24660(19) 0.05966(16) 0.0290(9) Uani 1 1 d . U . . .
H42 H 0.058226 0.272343 0.053254 0.035 Uiso 1 1 calc R . . . .
C43 C 0.0207(3) 0.1893(2) 0.02800(17) 0.0316(9) Uani 1 1 d . U . . .
C44 C -0.0303(3) 0.1511(2) 0.03800(17) 0.0343(10) Uani 1 1 d . U . . .
H44 H -0.030952 0.111902 0.017090 0.041 Uiso 1 1 calc R . . . .
C45 C -0.0805(3) 0.1695(2) 0.07842(18) 0.0371(10) Uani 1 1 d . U . . .
C46 C -0.0783(3) 0.2270(2) 0.10871(17) 0.0340(10) Uani 1 1 d . U . . .
H46 H -0.112543 0.239318 0.136327 0.041 Uiso 1 1 calc R . . . .
C47 C 0.0741(3) 0.1684(2) -0.01647(19) 0.0417(12) Uani 1 1 d . U . . .
H47A H 0.095877 0.201302 -0.023784 0.063 Uiso 1 1 calc GR . . . .
H47B H 0.044872 0.143736 -0.045768 0.063 Uiso 1 1 calc GR . . . .
H47C H 0.116081 0.146451 -0.008672 0.063 Uiso 1 1 calc GR . . . .
C48 C -0.1378(4) 0.1279(2) 0.0881(2) 0.0528(15) Uani 1 1 d . U . . .
H48A H -0.184910 0.125926 0.068196 0.079 Uiso 1 1 calc GR . . . .
H48B H -0.150668 0.140969 0.123843 0.079 Uiso 1 1 calc GR . . . .
H48C H -0.114802 0.089759 0.078575 0.079 Uiso 1 1 calc GR . . . .
C49 C -0.0641(3) 0.3477(2) 0.19172(17) 0.0329(9) Uani 1 1 d . U . . .
C50 C -0.0401(3) 0.3146(2) 0.21981(18) 0.0359(10) Uani 1 1 d . U . . .
H50 H -0.012213 0.280670 0.203386 0.043 Uiso 1 1 calc R . . . .
C51 C -0.0551(3) 0.3286(2) 0.27113(19) 0.0386(11) Uani 1 1 d . U . . .
C52 C -0.0953(3) 0.3788(2) 0.29493(17) 0.0359(10) Uani 1 1 d . U . . .
H52 H -0.105980 0.389414 0.329741 0.043 Uiso 1 1 calc R . . . .
C53 C -0.1199(3) 0.4135(2) 0.26878(18) 0.0347(10) Uani 1 1 d . U . . .
C54 C -0.1051(3) 0.3969(2) 0.21763(17) 0.0336(10) Uani 1 1 d . U . . .
H54 H -0.123837 0.420086 0.199524 0.040 Uiso 1 1 calc R . . . .
C55 C -0.0263(4) 0.2916(2) 0.2998(2) 0.0481(13) Uani 1 1 d . U . . .
H55A H -0.015221 0.315595 0.334643 0.072 Uiso 1 1 calc GR . . . .
H55B H 0.021030 0.272396 0.284291 0.072 Uiso 1 1 calc GR . . . .
H55C H -0.065984 0.262798 0.299198 0.072 Uiso 1 1 calc GR . . . .
C56 C -0.1589(3) 0.4699(2) 0.2954(2) 0.0467(13) Uani 1 1 d . U . . .
H56A H -0.123612 0.501689 0.296894 0.070 Uiso 1 1 calc GR . . . .
H56B H -0.172298 0.472023 0.329574 0.070 Uiso 1 1 calc GR . . . .
H56C H -0.206110 0.472543 0.277053 0.070 Uiso 1 1 calc GR . . . .
C57 C -0.0990(3) 0.3652(2) 0.10652(17) 0.0326(9) Uani 1 1 d . U . . .
C58 C -0.1695(3) 0.3366(2) 0.08854(18) 0.0359(10) Uani 1 1 d . U . . .
H58 H -0.176733 0.298679 0.088746 0.043 Uiso 1 1 calc R . . . .
C59 C -0.2292(3) 0.3615(2) 0.07046(19) 0.0418(11) Uani 1 1 d . U . . .
C60 C -0.2182(3) 0.4164(2) 0.06863(19) 0.0439(12) Uani 1 1 d . U . . .
H60 H -0.258268 0.433652 0.055885 0.053 Uiso 1 1 calc R . . . .
C61 C -0.1490(3) 0.4464(2) 0.08531(19) 0.0414(11) Uani 1 1 d . U . . .
C62 C -0.0917(3) 0.4208(2) 0.10424(17) 0.0358(10) Uani 1 1 d . U . . .
H62 H -0.045119 0.441825 0.116310 0.043 Uiso 1 1 calc R . . . .
C63 C -0.3058(3) 0.3291(3) 0.0539(2) 0.0540(14) Uani 1 1 d . U . . .
H63A H -0.343093 0.341948 0.081296 0.081 Uiso 1 1 calc GR . . . .
H63B H -0.297412 0.287865 0.045433 0.081 Uiso 1 1 calc GR . . . .
H63C H -0.326001 0.336632 0.024436 0.081 Uiso 1 1 calc GR . . . .
C64 C -0.1366(4) 0.5066(3) 0.0836(2) 0.0549(14) Uani 1 1 d . U . . .
H64A H -0.092834 0.525221 0.105492 0.082 Uiso 1 1 calc GR . . . .
H64B H -0.183372 0.529050 0.095129 0.082 Uiso 1 1 calc GR . . . .
H64C H -0.125475 0.504365 0.049100 0.082 Uiso 1 1 calc GR . . . .
C65 C 0.0509(3) 0.3702(2) 0.13922(19) 0.0358(10) Uani 1 1 d . U . . .
C66 C 0.0853(3) 0.3827(2) 0.0992(2) 0.0397(11) Uani 1 1 d . U . . .
H66 H 0.059779 0.369863 0.067483 0.048 Uiso 1 1 calc R . . . .
C67 C 0.1553(3) 0.4132(2) 0.1038(2) 0.0450(12) Uani 1 1 d . U . . .
C68 C 0.1916(3) 0.4332(2) 0.1507(2) 0.0483(12) Uani 1 1 d . U . . .
H68 H 0.238418 0.454934 0.154703 0.058 Uiso 1 1 calc R . . . .
C69 C 0.1609(3) 0.4222(2) 0.1918(2) 0.0470(12) Uani 1 1 d . U . . .
C70 C 0.0920(3) 0.3906(2) 0.1849(2) 0.0405(11) Uani 1 1 d . U . . .
H70 H 0.071566 0.382290 0.212846 0.049 Uiso 1 1 calc R . . . .
C71 C 0.1900(4) 0.4245(2) 0.0594(2) 0.0577(15) Uani 1 1 d . U . . .
H71A H 0.215461 0.389821 0.037797 0.087 Uiso 1 1 calc GR . . . .
H71B H 0.228042 0.455926 0.071072 0.087 Uiso 1 1 calc GR . . . .
H71C H 0.148977 0.435037 0.040252 0.087 Uiso 1 1 calc GR . . . .
C72 C 0.2013(3) 0.4429(3) 0.2423(2) 0.0614(16) Uani 1 1 d . U . . .
H72A H 0.224223 0.410152 0.248928 0.092 Uiso 1 1 calc GR . . . .
H72B H 0.163730 0.461164 0.268483 0.092 Uiso 1 1 calc GR . . . .
H72C H 0.242116 0.470635 0.242278 0.092 Uiso 1 1 calc GR . . . .
B2 B 0.4041(3) 0.3609(2) 0.6225(2) 0.0343(11) Uani 1 1 d . U . . .
C73 C 0.3357(3) 0.39186(19) 0.60031(17) 0.0350(10) Uani 1 1 d . U . . .
C74 C 0.2564(3) 0.3857(2) 0.60940(17) 0.0363(10) Uani 1 1 d . U . . .
H74 H 0.242525 0.364009 0.630040 0.044 Uiso 1 1 calc R . . . .
C75 C 0.1973(3) 0.4099(2) 0.58975(19) 0.0444(12) Uani 1 1 d . U . . .
C76 C 0.2171(4) 0.4425(2) 0.5606(2) 0.0539(13) Uani 1 1 d . U . . .
H76 H 0.177520 0.459739 0.547400 0.065 Uiso 1 1 calc R . . . .
C77 C 0.2935(4) 0.4503(2) 0.5502(2) 0.0485(13) Uani 1 1 d . U . . .
C78 C 0.3517(3) 0.4253(2) 0.57056(18) 0.0401(11) Uani 1 1 d . U . . .
H78 H 0.404176 0.431427 0.563714 0.048 Uiso 1 1 calc R . . . .
C79 C 0.1133(3) 0.4015(3) 0.6007(2) 0.0576(15) Uani 1 1 d . U . . .
H79A H 0.109005 0.371340 0.615730 0.086 Uiso 1 1 calc GR . . . .
H79B H 0.083138 0.390265 0.569406 0.086 Uiso 1 1 calc GR . . . .
H79C H 0.093351 0.437423 0.624114 0.086 Uiso 1 1 calc GR . . . .
C80 C 0.3154(5) 0.4849(3) 0.5168(2) 0.0707(19) Uani 1 1 d . U . . .
H80A H 0.368001 0.500559 0.525232 0.106 Uiso 1 1 calc GR . . . .
H80B H 0.279069 0.516423 0.522132 0.106 Uiso 1 1 calc GR . . . .
H80C H 0.313152 0.459950 0.481566 0.106 Uiso 1 1 calc GR . . . .
C81 C 0.4881(3) 0.3867(2) 0.61228(19) 0.0372(10) Uani 1 1 d . U . . .
C82 C 0.5247(3) 0.3657(2) 0.56598(19) 0.0401(11) Uani 1 1 d . U . . .
H82 H 0.503950 0.332119 0.541449 0.048 Uiso 1 1 calc R . . . .
C83 C 0.5905(3) 0.3915(2) 0.5537(2) 0.0451(12) Uani 1 1 d . U . . .
C84 C 0.6216(3) 0.4401(3) 0.5891(2) 0.0492(13) Uani 1 1 d . U . . .
H84 H 0.665630 0.458401 0.580999 0.059 Uiso 1 1 calc R . . . .
C85 C 0.5896(3) 0.4623(3) 0.6358(2) 0.0534(14) Uani 1 1 d . U . . .
C86 C 0.5232(3) 0.4352(2) 0.6468(2) 0.0430(12) Uani 1 1 d . U . . .
H86 H 0.501334 0.450740 0.679233 0.052 Uiso 1 1 calc R . . . .
C87 C 0.6263(4) 0.3681(3) 0.5024(2) 0.0624(16) Uani 1 1 d . U . . .
H87A H 0.621432 0.396257 0.485284 0.094 Uiso 1 1 calc GR . . . .
H87B H 0.599501 0.332410 0.482705 0.094 Uiso 1 1 calc GR . . . .
H87C H 0.681148 0.360458 0.505855 0.094 Uiso 1 1 calc GR . . . .
C88 C 0.6258(4) 0.5145(3) 0.6751(3) 0.082(2) Uani 1 1 d . U . . .
H88A H 0.607337 0.549339 0.670087 0.123 Uiso 1 1 calc GR . . . .
H88B H 0.682296 0.512875 0.672068 0.123 Uiso 1 1 calc GR . . . .
H88C H 0.611267 0.514931 0.708655 0.123 Uiso 1 1 calc GR . . . .
C89 C 0.3996(3) 0.28996(19) 0.59498(17) 0.0314(9) Uani 1 1 d . U . . .
C90 C 0.3328(3) 0.2587(2) 0.57302(17) 0.0339(10) Uani 1 1 d . U . . .
H90 H 0.287720 0.279371 0.570985 0.041 Uiso 1 1 calc R . . . .
C91 C 0.3287(3) 0.1985(2) 0.55384(17) 0.0378(10) Uani 1 1 d . U . . .
C92 C 0.3950(3) 0.1681(2) 0.55544(18) 0.0408(11) Uani 1 1 d . U . . .
H92 H 0.393075 0.127353 0.543047 0.049 Uiso 1 1 calc R . . . .
C93 C 0.4640(3) 0.1961(2) 0.57478(19) 0.0402(11) Uani 1 1 d . U . . .
C94 C 0.4647(3) 0.2563(2) 0.59362(18) 0.0371(10) Uani 1 1 d . U . . .
H94 H 0.512341 0.275392 0.606272 0.044 Uiso 1 1 calc R . . . .
C95 C 0.2554(3) 0.1665(2) 0.5317(2) 0.0468(13) Uani 1 1 d . U . . .
H95A H 0.210781 0.190301 0.546029 0.070 Uiso 1 1 calc GR . . . .
H95B H 0.252259 0.130847 0.539393 0.070 Uiso 1 1 calc GR . . . .
H95C H 0.255446 0.157377 0.495227 0.070 Uiso 1 1 calc GR . . . .
C96 C 0.5356(4) 0.1627(2) 0.5755(2) 0.0545(14) Uani 1 1 d . U . . .
H96A H 0.581055 0.183710 0.569963 0.082 Uiso 1 1 calc GR . . . .
H96B H 0.531902 0.125151 0.548912 0.082 Uiso 1 1 calc GR . . . .
H96C H 0.540440 0.157462 0.608148 0.082 Uiso 1 1 calc GR . . . .
C97 C 0.3965(3) 0.37671(19) 0.68448(17) 0.0331(10) Uani 1 1 d . U . . .
C98 C 0.3448(3) 0.41619(19) 0.71513(17) 0.0342(10) Uani 1 1 d . U . . .
H98 H 0.308444 0.433453 0.699629 0.041 Uiso 1 1 calc R . . . .
C99 C 0.3440(3) 0.4315(2) 0.76749(18) 0.0366(10) Uani 1 1 d . U . . .
C100 C 0.3982(3) 0.4077(2) 0.79015(19) 0.0404(11) Uani 1 1 d . U . . .
H100 H 0.398920 0.418051 0.825664 0.049 Uiso 1 1 calc R . . . .
C101 C 0.4518(3) 0.3688(2) 0.76201(19) 0.0408(11) Uani 1 1 d . U . . .
C102 C 0.4492(3) 0.3537(2) 0.71029(19) 0.0385(11) Uani 1 1 d . U . . .
H102 H 0.484973 0.326328 0.691129 0.046 Uiso 1 1 calc R . . . .
C103 C 0.2856(3) 0.4731(2) 0.7986(2) 0.0484(13) Uani 1 1 d . U . . .
H10D H 0.312712 0.506760 0.821808 0.073 Uiso 1 1 calc GR . . . .
H10E H 0.254866 0.454460 0.817848 0.073 Uiso 1 1 calc GR . . . .
H10F H 0.251387 0.485189 0.776536 0.073 Uiso 1 1 calc GR . . . .
C104 C 0.5115(3) 0.3443(3) 0.7886(2) 0.0577(15) Uani 1 1 d . U . . .
H10G H 0.485134 0.321286 0.805909 0.087 Uiso 1 1 calc GR . . . .
H10H H 0.540495 0.375764 0.813036 0.087 Uiso 1 1 calc GR . . . .
H10I H 0.547227 0.320053 0.763837 0.087 Uiso 1 1 calc GR . . . .
Sr4 Sr 0.11962(3) 0.71892(2) 0.31800(2) 0.04290(12) Uani 1 1 d D U . . .
H5 H -0.001(2) 0.764(2) 0.3112(12) 0.068(3) Uiso 1 1 d D . . . .
H6 H 0.162(2) 0.703(3) 0.2326(8) 0.068(3) Uiso 1 1 d D . . . .
Sr5 Sr -0.07754(2) 0.77124(2) 0.24177(2) 0.03156(10) Uani 1 1 d D U . . .
H7 H 0.032(2) 0.8037(10) 0.204(2) 0.068(3) Uiso 0.9627(15) 1 d D . P B 1
I7 I 0.0868(7) 0.8428(5) 0.2366(5) 0.068(3) Uiso 0.0373(15) 1 d D U P B 2
H8 H -0.0255(16) 0.6879(12) 0.1770(17) 0.068(3) Uiso 1 1 d D . . . .
Sr6 Sr 0.10336(2) 0.71702(2) 0.15955(2) 0.03540(11) Uani 1 1 d D U . . .
O2 O 0.0509(3) 0.61863(18) 0.28226(17) 0.0659(12) Uani 1 1 d . U . . .
N13 N 0.2702(3) 0.6882(3) 0.32579(19) 0.0586(13) Uani 1 1 d . U . . .
N14 N 0.1518(3) 0.6805(3) 0.3995(2) 0.0741(16) Uani 1 1 d . U . . .
N15 N 0.0989(4) 0.7992(4) 0.4160(2) 0.104(2) Uani 1 1 d . U . . .
N16 N 0.2133(4) 0.8113(3) 0.3417(2) 0.0790(17) Uani 1 1 d . U . . .
N17 N -0.1922(3) 0.7622(2) 0.30953(18) 0.0507(11) Uani 1 1 d . U . . .
N18 N -0.1225(2) 0.87567(18) 0.30622(16) 0.0426(10) Uani 1 1 d . U . . .
N19 N -0.1537(2) 0.83713(18) 0.19579(16) 0.0384(9) Uani 1 1 d . U . . .
N20 N -0.2208(3) 0.72373(19) 0.19975(17) 0.0452(10) Uani 1 1 d . U . . .
N21 N 0.0330(3) 0.6639(2) 0.06370(16) 0.0443(10) Uani 1 1 d . U . . .
N22 N 0.1399(2) 0.7675(2) 0.08802(18) 0.0458(10) Uani 1 1 d . U . . .
N23 N 0.2628(3) 0.7120(2) 0.13073(19) 0.0551(12) Uani 1 1 d . U . . .
N24 N 0.1507(3) 0.6088(2) 0.10884(17) 0.0496(11) Uani 1 1 d . U . . .
C105 C 0.2898(5) 0.6773(5) 0.3700(3) 0.105(3) Uani 1 1 d . U . . .
H10J H 0.306790 0.713866 0.395715 0.126 Uiso 1 1 calc R . . . .
H10K H 0.334490 0.651194 0.362872 0.126 Uiso 1 1 calc R . . . .
C106 C 0.2298(4) 0.6528(4) 0.3904(4) 0.094(3) Uani 1 1 d . U . . .
H10L H 0.248899 0.651082 0.422885 0.112 Uiso 1 1 calc R . . . .
H10M H 0.221912 0.612748 0.367782 0.112 Uiso 1 1 calc R . . . .
C107 C 0.1564(7) 0.7265(5) 0.4474(3) 0.114(3) Uani 1 1 d . U . . .
H10N H 0.149728 0.710016 0.474504 0.137 Uiso 1 1 calc R . . . .
H10O H 0.208698 0.744286 0.451355 0.137 Uiso 1 1 calc R . . . .
C108 C 0.1021(6) 0.7686(6) 0.4533(3) 0.129(4) Uani 1 1 d . U . . .
H10P H 0.110629 0.797868 0.486879 0.155 Uiso 1 1 calc R . . . .
H10Q H 0.050499 0.750976 0.453675 0.155 Uiso 1 1 calc R . . . .
C109 C 0.1539(7) 0.8415(5) 0.4289(4) 0.131(3) Uani 1 1 d . U . . .
H10R H 0.197915 0.828479 0.444596 0.157 Uiso 1 1 calc R . . . .
H10S H 0.132028 0.875486 0.454758 0.157 Uiso 1 1 calc R . . . .
C110 C 0.1828(9) 0.8587(4) 0.3895(4) 0.138(4) Uani 1 1 d . U . . .
H11D H 0.225476 0.886744 0.403297 0.165 Uiso 1 1 calc R . . . .
H11E H 0.141103 0.879177 0.378780 0.165 Uiso 1 1 calc R . . . .
C111 C 0.2883(5) 0.7962(4) 0.3475(5) 0.113(3) Uani 1 1 d . U . . .
H11F H 0.296491 0.804766 0.383955 0.136 Uiso 1 1 calc R . . . .
H11G H 0.322186 0.823094 0.337837 0.136 Uiso 1 1 calc R . . . .
C112 C 0.3177(4) 0.7412(4) 0.3236(4) 0.097(3) Uani 1 1 d . U . . .
H11H H 0.369583 0.739903 0.338116 0.116 Uiso 1 1 calc R . . . .
H11I H 0.325144 0.736468 0.287793 0.116 Uiso 1 1 calc R . . . .
C113 C 0.2894(4) 0.6394(3) 0.2815(3) 0.0717(19) Uani 1 1 d . U . . .
H11J H 0.263918 0.604717 0.283435 0.108 Uiso 1 1 calc GR . . . .
H11K H 0.345580 0.634299 0.280080 0.108 Uiso 1 1 calc GR . . . .
H11L H 0.271563 0.646521 0.251287 0.108 Uiso 1 1 calc GR . . . .
C114 C 0.0950(6) 0.6366(5) 0.4006(4) 0.120(4) Uani 1 1 d . U . . .
H11M H 0.042640 0.651089 0.399754 0.180 Uiso 1 1 calc GR . . . .
H11N H 0.102076 0.627542 0.431389 0.180 Uiso 1 1 calc GR . . . .
H11O H 0.102147 0.601952 0.371368 0.180 Uiso 1 1 calc GR . . . .
C115 C 0.0197(6) 0.8224(7) 0.4203(3) 0.177(7) Uani 1 1 d . U . . .
H11P H 0.015390 0.847377 0.400016 0.266 Uiso 1 1 calc GR . . . .
H11Q H 0.009201 0.844501 0.455451 0.266 Uiso 1 1 calc GR . . . .
H11R H -0.017914 0.790672 0.408117 0.266 Uiso 1 1 calc GR . . . .
C116 C 0.2094(6) 0.8331(4) 0.2995(3) 0.104(3) Uani 1 1 d . U . . .
H11S H 0.236049 0.806678 0.270541 0.156 Uiso 1 1 calc GR . . . .
H11T H 0.234381 0.871019 0.309268 0.156 Uiso 1 1 calc GR . . . .
H11U H 0.155098 0.836005 0.290652 0.156 Uiso 1 1 calc GR . . . .
C117 C -0.2224(4) 0.8185(3) 0.3337(2) 0.0568(14) Uani 1 1 d . U . . .
H11V H -0.251856 0.818492 0.363549 0.068 Uiso 1 1 calc R . . . .
H11W H -0.258998 0.827195 0.310344 0.068 Uiso 1 1 calc R . . . .
C118 C -0.1628(4) 0.8641(3) 0.3494(2) 0.0651(16) Uani 1 1 d . U . . .
H11X H -0.123478 0.853465 0.370016 0.078 Uiso 1 1 calc R . . . .
H11Y H -0.187205 0.899914 0.370805 0.078 Uiso 1 1 calc R . . . .
C119 C -0.1727(4) 0.9067(2) 0.2830(2) 0.0547(14) Uani 1 1 d . U . . .
H11Z H -0.168644 0.948255 0.302466 0.066 Uiso 1 1 calc R . . . .
H19Z H -0.226996 0.894400 0.284677 0.066 Uiso 1 1 calc R . . . .
C120 C -0.1531(4) 0.8974(2) 0.2296(2) 0.0498(13) Uani 1 1 d . U . . .
H12D H -0.190289 0.918851 0.216283 0.060 Uiso 1 1 calc R . . . .
H12E H -0.100963 0.914071 0.228678 0.060 Uiso 1 1 calc R . . . .
C121 C -0.2349(3) 0.8160(3) 0.1848(2) 0.0551(14) Uani 1 1 d . U . . .
H12F H -0.265095 0.830581 0.216122 0.066 Uiso 1 1 calc R . . . .
H12G H -0.257496 0.832196 0.160429 0.066 Uiso 1 1 calc R . . . .
C122 C -0.2432(4) 0.7528(3) 0.1644(3) 0.0625(16) Uani 1 1 d . U . . .
H12H H -0.297867 0.742773 0.154135 0.075 Uiso 1 1 calc R . . . .
H12I H -0.211131 0.738149 0.133976 0.075 Uiso 1 1 calc R . . . .
C123 C -0.2807(3) 0.7284(3) 0.2365(2) 0.0558(14) Uani 1 1 d . U . . .
H12J H -0.303889 0.766880 0.245373 0.067 Uiso 1 1 calc R . . . .
H12K H -0.321899 0.699707 0.220888 0.067 Uiso 1 1 calc R . . . .
C124 C -0.2546(4) 0.7201(3) 0.2822(3) 0.0661(16) Uani 1 1 d . U . . .
H12L H -0.234707 0.680732 0.273749 0.079 Uiso 1 1 calc R . . . .
H12M H -0.299246 0.723845 0.304730 0.079 Uiso 1 1 calc R . . . .
C125 C -0.1605(4) 0.7394(3) 0.3464(3) 0.069(2) Uani 1 1 d . U . . .
H12N H -0.138958 0.701473 0.329170 0.103 Uiso 1 1 calc GR . . . .
H12O H -0.201673 0.736145 0.368983 0.103 Uiso 1 1 calc GR . . . .
H12P H -0.119593 0.765290 0.365843 0.103 Uiso 1 1 calc GR . . . .
C126 C -0.2103(4) 0.6619(3) 0.1702(3) 0.0680(19) Uani 1 1 d . U . . .
H12Q H -0.168494 0.657902 0.146067 0.102 Uiso 1 1 calc GR . . . .
H12R H -0.258444 0.645904 0.152226 0.102 Uiso 1 1 calc GR . . . .
H12S H -0.196993 0.641129 0.193004 0.102 Uiso 1 1 calc GR . . . .
C127 C -0.1143(4) 0.8347(3) 0.1499(2) 0.0619(17) Uani 1 1 d . U . . .
H12T H -0.061008 0.849135 0.157872 0.093 Uiso 1 1 calc GR . . . .
H12U H -0.141620 0.858509 0.133925 0.093 Uiso 1 1 calc GR . . . .
H12V H -0.113604 0.794979 0.126862 0.093 Uiso 1 1 calc GR . . . .
C128 C -0.0488(4) 0.9066(3) 0.3251(3) 0.0656(18) Uani 1 1 d . U . . .
H12W H -0.015279 0.882377 0.337217 0.098 Uiso 1 1 calc GR . . . .
H12X H -0.059340 0.942200 0.352664 0.098 Uiso 1 1 calc GR . . . .
H12Y H -0.023016 0.915563 0.297891 0.098 Uiso 1 1 calc GR . . . .
C129 C 0.0652(5) 0.6881(4) 0.0273(3) 0.081(2) Uani 1 1 d . U . . .
H12Z H 0.111828 0.666091 0.012512 0.098 Uiso 1 1 calc R . . . .
H19Y H 0.026886 0.681825 -0.000213 0.098 Uiso 1 1 calc R . . . .
C130 C 0.0858(5) 0.7464(4) 0.0450(3) 0.083(2) Uani 1 1 d . U . . .
H13C H 0.037573 0.768531 0.054307 0.099 Uiso 1 1 calc R . . . .
H13D H 0.108690 0.755795 0.016749 0.099 Uiso 1 1 calc R . . . .
C131 C 0.2193(4) 0.7593(3) 0.0706(3) 0.072(2) Uani 1 1 d . U . . .
H13E H 0.220075 0.724661 0.040080 0.086 Uiso 1 1 calc R . . . .
H13F H 0.234036 0.792316 0.060197 0.086 Uiso 1 1 calc R . . . .
C132 C 0.2767(4) 0.7535(5) 0.1032(3) 0.097(3) Uani 1 1 d . U . . .
H13G H 0.286567 0.791781 0.128660 0.116 Uiso 1 1 calc R . . . .
H13H H 0.324791 0.742085 0.083749 0.116 Uiso 1 1 calc R . . . .
C133 C 0.2770(4) 0.6538(4) 0.0999(4) 0.101(3) Uani 1 1 d . U . . .
H13I H 0.265897 0.650338 0.064664 0.121 Uiso 1 1 calc R . . . .
H13J H 0.332979 0.646869 0.102201 0.121 Uiso 1 1 calc R . . . .
C134 C 0.2363(5) 0.6094(4) 0.1098(4) 0.093(3) Uani 1 1 d . U . . .
H13K H 0.252904 0.609654 0.143347 0.112 Uiso 1 1 calc R . . . .
H13L H 0.253367 0.572637 0.085152 0.112 Uiso 1 1 calc R . . . .
C135 C 0.1200(6) 0.5835(3) 0.0587(3) 0.097(3) Uani 1 1 d . U . . .
H13M H 0.158415 0.589875 0.035218 0.116 Uiso 1 1 calc R . . . .
H13N H 0.115579 0.541577 0.051255 0.116 Uiso 1 1 calc R . . . .
C136 C 0.0487(5) 0.6026(3) 0.0481(3) 0.086(2) Uani 1 1 d . U . . .
H13O H 0.008380 0.584977 0.063112 0.104 Uiso 1 1 calc R . . . .
H13P H 0.040930 0.586693 0.011236 0.104 Uiso 1 1 calc R . . . .
C137 C -0.0504(4) 0.6692(4) 0.0672(3) 0.080(2) Uani 1 1 d . U . . .
H13Q H -0.069690 0.651730 0.091223 0.120 Uiso 1 1 calc GR . . . .
H13R H -0.073945 0.649617 0.034186 0.120 Uiso 1 1 calc GR . . . .
H13S H -0.063894 0.709872 0.078648 0.120 Uiso 1 1 calc GR . . . .
C138 C 0.1261(4) 0.8288(3) 0.1116(3) 0.0681(18) Uani 1 1 d . U . . .
H13T H 0.074080 0.834461 0.125943 0.102 Uiso 1 1 calc GR . . . .
H13U H 0.130328 0.847617 0.086344 0.102 Uiso 1 1 calc GR . . . .
H13V H 0.164578 0.845486 0.138246 0.102 Uiso 1 1 calc GR . . . .
C139 C 0.3145(4) 0.7320(4) 0.1732(3) 0.077(2) Uani 1 1 d . U . . .
H13W H 0.303964 0.772297 0.192193 0.115 Uiso 1 1 calc GR . . . .
H13X H 0.368126 0.728466 0.161563 0.115 Uiso 1 1 calc GR . . . .
H13Y H 0.306662 0.708902 0.194862 0.115 Uiso 1 1 calc GR . . . .
C140 C 0.1251(5) 0.5787(3) 0.1423(3) 0.078(2) Uani 1 1 d . U . . .
H14C H 0.147256 0.597651 0.175901 0.118 Uiso 1 1 calc GR . . . .
H14D H 0.142362 0.538852 0.129343 0.118 Uiso 1 1 calc GR . . . .
H14E H 0.068472 0.579253 0.144239 0.118 Uiso 1 1 calc GR . . . .
C141 C 0.0812(4) 0.5632(3) 0.2622(3) 0.0620(16) Uani 1 1 d . U . . .
H14F H 0.094637 0.548069 0.289305 0.074 Uiso 1 1 calc R . . . .
H14G H 0.128281 0.563487 0.242481 0.074 Uiso 1 1 calc R . . . .
C142 C 0.0173(5) 0.5266(3) 0.2285(4) 0.098(3) Uani 1 1 d . U . . .
H14H H 0.037827 0.504843 0.194958 0.118 Uiso 1 1 calc R . . . .
H14I H -0.004672 0.499098 0.243458 0.118 Uiso 1 1 calc R . . . .
C143 C -0.0414(4) 0.5663(3) 0.2246(3) 0.0656(17) Uani 1 1 d . U . . .
H14J H -0.093819 0.549273 0.223263 0.079 Uiso 1 1 calc R . . . .
H14K H -0.033667 0.576649 0.194125 0.079 Uiso 1 1 calc R . . . .
C144 C -0.0311(4) 0.6163(3) 0.2698(3) 0.075(2) Uani 1 1 d . U . . .
H14L H -0.046541 0.651619 0.263439 0.090 Uiso 1 1 calc R . . . .
H14M H -0.062734 0.612347 0.297472 0.090 Uiso 1 1 calc R . . . .
B3 B -0.0341(3) 0.3363(2) 0.1337(2) 0.0340(11) Uani 1 1 d . U . . .
C145 C 0.1614(2) 0.8786(2) 0.58142(16) 0.0302(9) Uani 1 1 d . U . . .
C146 C 0.1816(3) 0.9313(2) 0.57665(16) 0.0309(9) Uani 1 1 d . U . . .
H146 H 0.146388 0.961998 0.588466 0.037 Uiso 1 1 calc R . . . .
C147 C 0.2508(3) 0.9412(2) 0.55546(17) 0.0341(10) Uani 1 1 d . U . . .
C148 C 0.3037(3) 0.8966(2) 0.53870(18) 0.0370(10) Uani 1 1 d . U . . .
H148 H 0.351167 0.902725 0.524316 0.044 Uiso 1 1 calc R . . . .
C149 C 0.2873(3) 0.8437(2) 0.54297(17) 0.0357(10) Uani 1 1 d . U . . .
C150 C 0.2170(3) 0.8355(2) 0.56334(17) 0.0328(10) Uani 1 1 d . U . . .
H150 H 0.205750 0.798701 0.565198 0.039 Uiso 1 1 calc R . . . .
C151 C 0.2696(3) 0.9994(2) 0.5512(2) 0.0506(14) Uani 1 1 d . U . . .
H15C H 0.226738 1.011124 0.534204 0.076 Uiso 1 1 calc GR . . . .
H15D H 0.317011 0.996855 0.531712 0.076 Uiso 1 1 calc GR . . . .
H15E H 0.277193 1.027782 0.584780 0.076 Uiso 1 1 calc GR . . . .
C152 C 0.3452(3) 0.7954(3) 0.5255(2) 0.0487(13) Uani 1 1 d . U . . .
H15F H 0.345215 0.779916 0.488778 0.073 Uiso 1 1 calc GR . . . .
H15G H 0.330677 0.764970 0.538730 0.073 Uiso 1 1 calc GR . . . .
H15H H 0.397007 0.810239 0.537863 0.073 Uiso 1 1 calc GR . . . .
C153 C 0.0158(3) 0.9171(2) 0.6104(2) 0.0406(11) Uani 1 1 d . U . . .
C154 C -0.0263(3) 0.9490(2) 0.6523(3) 0.0587(16) Uani 1 1 d . U . . .
H154 H -0.013114 0.946694 0.684161 0.070 Uiso 1 1 calc R . . . .
C155 C -0.0877(4) 0.9845(3) 0.6491(4) 0.084(2) Uani 1 1 d . U . . .
C156 C -0.1064(4) 0.9893(3) 0.6038(4) 0.089(2) Uani 1 1 d . U . . .
H156 H -0.147971 1.013008 0.601560 0.107 Uiso 1 1 calc R . . . .
C157 C -0.0651(3) 0.9599(3) 0.5611(3) 0.0720(18) Uani 1 1 d . U . . .
C158 C -0.0042(3) 0.9256(2) 0.5654(2) 0.0494(13) Uani 1 1 d . U . . .
H158 H 0.025285 0.906926 0.536381 0.059 Uiso 1 1 calc R . . . .
C159 C -0.1306(5) 1.0191(3) 0.6965(4) 0.128(4) Uani 1 1 d . U . . .
H15I H -0.186227 1.010984 0.691494 0.191 Uiso 1 1 calc GR . . . .
H15J H -0.120741 1.060121 0.703436 0.191 Uiso 1 1 calc GR . . . .
H15K H -0.112252 1.008470 0.724838 0.191 Uiso 1 1 calc GR . . . .
C160 C -0.0868(5) 0.9626(3) 0.5100(4) 0.103(3) Uani 1 1 d . U . . .
H16E H -0.040242 0.958024 0.489472 0.154 Uiso 1 1 calc GR . . . .
H16F H -0.109977 0.999794 0.514204 0.154 Uiso 1 1 calc GR . . . .
H16G H -0.124050 0.931805 0.493482 0.154 Uiso 1 1 calc GR . . . .
C161 C 0.0442(3) 0.8047(2) 0.58388(16) 0.0305(9) Uani 1 1 d . U . . .
C162 C 0.0806(3) 0.7556(2) 0.58700(17) 0.0342(10) Uani 1 1 d . U . . .
H162 H 0.125591 0.760703 0.607565 0.041 Uiso 1 1 calc R . . . .
C163 C 0.0542(3) 0.6993(2) 0.56139(17) 0.0348(10) Uani 1 1 d . U . . .
C164 C -0.0141(3) 0.6913(2) 0.53354(18) 0.0380(10) Uani 1 1 d . U . . .
H164 H -0.033063 0.653518 0.516378 0.046 Uiso 1 1 calc R . . . .
C165 C -0.0548(3) 0.7382(2) 0.53059(18) 0.0374(10) Uani 1 1 d . U . . .
C166 C -0.0251(3) 0.7935(2) 0.55538(17) 0.0342(10) Uani 1 1 d . U . . .
H166 H -0.053130 0.825175 0.552908 0.041 Uiso 1 1 calc R . . . .
C167 C 0.1002(3) 0.6482(2) 0.5631(2) 0.0473(13) Uani 1 1 d . U . . .
H16H H 0.147805 0.645505 0.543818 0.071 Uiso 1 1 calc GR . . . .
H16I H 0.069091 0.613066 0.548482 0.071 Uiso 1 1 calc GR . . . .
H16J H 0.113281 0.653133 0.597985 0.071 Uiso 1 1 calc GR . . . .
C168 C -0.1284(3) 0.7305(3) 0.5002(2) 0.0485(13) Uani 1 1 d . U . . .
H16K H -0.164575 0.760771 0.517558 0.073 Uiso 1 1 calc GR . . . .
H16L H -0.151801 0.692950 0.496251 0.073 Uiso 1 1 calc GR . . . .
H16M H -0.116717 0.732655 0.467107 0.073 Uiso 1 1 calc GR . . . .
C169 C 0.1060(3) 0.87662(19) 0.66871(17) 0.0326(10) Uani 1 1 d . U . . .
C170 C 0.1759(3) 0.9005(2) 0.69130(18) 0.0371(10) Uani 1 1 d . U . . .
H170 H 0.213052 0.911676 0.671638 0.045 Uiso 1 1 calc R . . . .
C171 C 0.1942(3) 0.9089(2) 0.74107(19) 0.0445(12) Uani 1 1 d . U . . .
C172 C 0.1400(3) 0.8932(2) 0.7702(2) 0.0468(13) Uani 1 1 d . U . . .
H172 H 0.151560 0.899153 0.804411 0.056 Uiso 1 1 calc R . . . .
C173 C 0.0695(3) 0.8690(2) 0.75006(19) 0.0424(12) Uani 1 1 d . U . . .
C174 C 0.0542(3) 0.8606(2) 0.70009(19) 0.0385(11) Uani 1 1 d . U . . .
H174 H 0.006171 0.843216 0.686170 0.046 Uiso 1 1 calc R . . . .
C175 C 0.2720(4) 0.9336(3) 0.7632(2) 0.0650(18) Uani 1 1 d . U . . .
H17E H 0.313085 0.914289 0.740141 0.098 Uiso 1 1 calc GR . . . .
H17F H 0.279464 0.927822 0.795442 0.098 Uiso 1 1 calc GR . . . .
H17G H 0.273853 0.974746 0.768355 0.098 Uiso 1 1 calc GR . . . .
C176 C 0.0108(4) 0.8519(3) 0.7822(2) 0.0532(15) Uani 1 1 d . U . . .
H17H H 0.032047 0.821395 0.792907 0.080 Uiso 1 1 calc GR . . . .
H17I H -0.036805 0.838035 0.762697 0.080 Uiso 1 1 calc GR . . . .
H17J H -0.000723 0.885227 0.811812 0.080 Uiso 1 1 calc GR . . . .
B4 B 0.5573(3) 0.8786(2) 0.1373(2) 0.0307(10) Uani 1 1 d . U . . .
C177 C 0.5783(2) 0.8832(2) 0.19524(17) 0.0308(9) Uani 1 1 d . U . . .
C178 C 0.6064(3) 0.9339(2) 0.23052(17) 0.0327(10) Uani 1 1 d . U . . .
H178 H 0.619374 0.964781 0.219215 0.039 Uiso 1 1 calc R . . . .
C179 C 0.6168(3) 0.9422(2) 0.28149(18) 0.0381(10) Uani 1 1 d . U . . .
C180 C 0.5983(3) 0.8966(2) 0.2978(2) 0.0421(11) Uani 1 1 d . U . . .
H180 H 0.606215 0.900757 0.332037 0.051 Uiso 1 1 calc R . . . .
C181 C 0.5690(3) 0.8459(2) 0.2653(2) 0.0407(11) Uani 1 1 d . U . . .
C182 C 0.5601(3) 0.8394(2) 0.21438(19) 0.0382(11) Uani 1 1 d . U . . .
H182 H 0.540993 0.803814 0.191934 0.046 Uiso 1 1 calc R . . . .
C183 C 0.6463(4) 0.9982(3) 0.3180(2) 0.0535(14) Uani 1 1 d . U . . .
H18E H 0.700081 1.004608 0.310115 0.080 Uiso 1 1 calc GR . . . .
H18F H 0.643868 0.996980 0.352206 0.080 Uiso 1 1 calc GR . . . .
H18G H 0.614320 1.029511 0.315599 0.080 Uiso 1 1 calc GR . . . .
C184 C 0.5433(4) 0.7988(3) 0.2846(2) 0.0582(16) Uani 1 1 d . U . . .
H18H H 0.486716 0.798312 0.286694 0.087 Uiso 1 1 calc GR . . . .
H18I H 0.565853 0.805773 0.317987 0.087 Uiso 1 1 calc GR . . . .
H18J H 0.560701 0.761718 0.261632 0.087 Uiso 1 1 calc GR . . . .
C185 C 0.6045(2) 0.92764(19) 0.12077(16) 0.0293(9) Uani 1 1 d . U . . .
C186 C 0.6858(2) 0.93419(18) 0.12663(16) 0.0286(9) Uani 1 1 d . U . . .
H186 H 0.712088 0.910705 0.141731 0.034 Uiso 1 1 calc R . . . .
C187 C 0.7297(3) 0.97287(19) 0.11166(17) 0.0312(9) Uani 1 1 d . U . . .
C188 C 0.6920(3) 1.0090(2) 0.09139(17) 0.0326(10) Uani 1 1 d . U . . .
H188 H 0.720930 1.035779 0.081062 0.039 Uiso 1 1 calc R . . . .
C189 C 0.6120(3) 1.0062(2) 0.08610(18) 0.0349(10) Uani 1 1 d . U . . .
C190 C 0.5699(3) 0.96598(19) 0.10041(18) 0.0326(10) Uani 1 1 d . U . . .
H190 H 0.515225 0.964432 0.096205 0.039 Uiso 1 1 calc R . . . .
C191 C 0.8169(3) 0.9749(2) 0.1174(2) 0.0402(11) Uani 1 1 d . U . . .
H19E H 0.838510 0.939115 0.094884 0.060 Uiso 1 1 calc GR . . . .
H19F H 0.830767 0.979715 0.152181 0.060 Uiso 1 1 calc GR . . . .
H19G H 0.837894 1.007308 0.108848 0.060 Uiso 1 1 calc GR . . . .
C192 C 0.5715(3) 1.0458(2) 0.0638(2) 0.0434(12) Uani 1 1 d . U . . .
H19H H 0.608110 1.075256 0.061522 0.065 Uiso 1 1 calc GR . . . .
H19I H 0.528239 1.064167 0.085337 0.065 Uiso 1 1 calc GR . . . .
H19J H 0.551780 1.023621 0.030257 0.065 Uiso 1 1 calc GR . . . .
C193 C 0.5811(2) 0.81301(19) 0.09888(17) 0.0304(9) Uani 1 1 d . U . . .
C194 C 0.5304(3) 0.7660(2) 0.0908(2) 0.0419(12) Uani 1 1 d . U . . .
H194 H 0.480206 0.772864 0.104874 0.050 Uiso 1 1 calc R . . . .
C195 C 0.5502(3) 0.7095(2) 0.0629(2) 0.0460(12) Uani 1 1 d . U . . .
C196 C 0.6231(3) 0.6996(2) 0.04189(19) 0.0418(11) Uani 1 1 d . U . . .
H196 H 0.637433 0.661507 0.023003 0.050 Uiso 1 1 calc R . . . .
C197 C 0.6752(3) 0.7438(2) 0.04787(17) 0.0338(10) Uani 1 1 d . U . . .
C198 C 0.6537(2) 0.7992(2) 0.07567(16) 0.0295(9) Uani 1 1 d . U . . .
H198 H 0.689889 0.829556 0.079267 0.035 Uiso 1 1 calc R . . . .
C199 C 0.4920(4) 0.6610(3) 0.0551(3) 0.075(2) Uani 1 1 d . U . . .
H19K H 0.468883 0.663815 0.087350 0.112 Uiso 1 1 calc GR . . . .
H19L H 0.518104 0.624180 0.041115 0.112 Uiso 1 1 calc GR . . . .
H19M H 0.451318 0.663673 0.031800 0.112 Uiso 1 1 calc GR . . . .
C200 C 0.7554(3) 0.7325(2) 0.0255(2) 0.0438(12) Uani 1 1 d . U . . .
H20E H 0.783376 0.769020 0.032155 0.066 Uiso 1 1 calc GR . . . .
H20F H 0.751066 0.712699 -0.010784 0.066 Uiso 1 1 calc GR . . . .
H20G H 0.783749 0.708494 0.040773 0.066 Uiso 1 1 calc GR . . . .
C201 C 0.4636(3) 0.88657(19) 0.13283(18) 0.0315(9) Uani 1 1 d . U . . .
C202 C 0.4150(3) 0.9058(2) 0.1748(2) 0.0375(11) Uani 1 1 d . U . . .
H202 H 0.436583 0.911197 0.206961 0.045 Uiso 1 1 calc R . . . .
C203 C 0.3370(3) 0.9172(2) 0.1715(2) 0.0410(11) Uani 1 1 d . U . . .
C204 C 0.3059(3) 0.9112(2) 0.1245(2) 0.0411(11) Uani 1 1 d . U . . .
H204 H 0.253595 0.921267 0.121840 0.049 Uiso 1 1 calc R . . . .
C205 C 0.3503(3) 0.8907(2) 0.0812(2) 0.0377(10) Uani 1 1 d . U . . .
C206 C 0.4272(3) 0.8785(2) 0.08652(19) 0.0378(11) Uani 1 1 d . U . . .
H206 H 0.457143 0.863729 0.056984 0.045 Uiso 1 1 calc R . . . .
C207 C 0.2871(3) 0.9364(3) 0.2178(2) 0.0551(15) Uani 1 1 d . U . . .
H20H H 0.261594 0.972248 0.220025 0.083 Uiso 1 1 calc GR . . . .
H20I H 0.319584 0.942686 0.247756 0.083 Uiso 1 1 calc GR . . . .
H20J H 0.247907 0.906796 0.215768 0.083 Uiso 1 1 calc GR . . . .
C208 C 0.3153(3) 0.8829(2) 0.0304(2) 0.0451(12) Uani 1 1 d . U . . .
H20K H 0.258817 0.879912 0.032168 0.068 Uiso 1 1 calc GR . . . .
H20L H 0.335079 0.847870 0.005671 0.068 Uiso 1 1 calc GR . . . .
H20M H 0.329100 0.915978 0.020515 0.068 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
Sr Sr -0.3528 1.8200 '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
H1 Sr1 H2 96.0(14) . . ?
Sr2 Sr1 H1 24.6(7) . . ?
Sr2 Sr1 H2 72.3(8) . . ?
Sr2 Sr1 Sr3 52.146(9) . . ?
Sr3 Sr1 H1 76.0(8) . . ?
Sr3 Sr1 H2 20.1(8) . . ?
O1 Sr1 H1 87.3(14) . . ?
O1 Sr1 H2 87.6(14) . . ?
O1 Sr1 Sr2 80.35(8) . . ?
O1 Sr1 Sr3 84.61(8) . . ?
O1 Sr1 N1 82.33(13) . . ?
O1 Sr1 N2 123.20(13) . . ?
O1 Sr1 N3 170.02(13) . . ?
O1 Sr1 N4 104.80(13) . . ?
N1 Sr1 H1 122.5(10) . . ?
N1 Sr1 H2 139.4(10) . . ?
N1 Sr1 Sr2 142.91(11) . . ?
N1 Sr1 Sr3 156.54(11) . . ?
N2 Sr1 H1 76.1(8) . . ?
N2 Sr1 H2 147.0(14) . . ?
N2 Sr1 Sr2 99.49(9) . . ?
N2 Sr1 Sr3 138.97(11) . . ?
N2 Sr1 N1 64.05(15) . . ?
N3 Sr1 H1 99.6(14) . . ?
N3 Sr1 H2 84.5(14) . . ?
N3 Sr1 Sr2 102.90(10) . . ?
N3 Sr1 Sr3 89.98(10) . . ?
N3 Sr1 N1 99.79(14) . . ?
N3 Sr1 N2 65.93(14) . . ?
N3 Sr1 N4 67.79(15) . . ?
N4 Sr1 H1 166.8(15) . . ?
N4 Sr1 H2 79.6(9) . . ?
N4 Sr1 Sr2 151.17(11) . . ?
N4 Sr1 Sr3 99.55(10) . . ?
N4 Sr1 N1 65.41(15) . . ?
N4 Sr1 N2 100.88(12) . . ?
Sr1 Sr2 H1 24.5(7) . . ?
Sr1 Sr2 H3 77.3(13) . . ?
Sr1 Sr2 H4 74.9(14) . . ?
H1 Sr2 H3 100.3(17) . . ?
H1 Sr2 H4 90(2) . . ?
H3 Sr2 H4 70.8(9) . . ?
I4 Sr2 Sr1 61.3(3) . . ?
I4 Sr2 H1 70.0(14) . . ?
I4 Sr2 H3 88.5(6) . . ?
I4 Sr2 Sr3 53.0(2) . . ?
Sr3 Sr2 Sr1 65.818(11) . . ?
Sr3 Sr2 H1 89.5(8) . . ?
Sr3 Sr2 H3 35.7(5) . . ?
Sr3 Sr2 H4 36.4(5) . . ?
N5 Sr2 Sr1 98.55(10) . . ?
N5 Sr2 H1 77.4(10) . . ?
N5 Sr2 H3 130.0(7) . . ?
N5 Sr2 H4 157.1(10) . . ?
N5 Sr2 I4 133.6(3) . . ?
N5 Sr2 Sr3 158.77(11) . . ?
N5 Sr2 N7A 97.2(4) . . ?
N6 Sr2 Sr1 107.13(12) . . ?
N6 Sr2 H1 86.9(10) . . ?
N6 Sr2 H3 164.4(11) . . ?
N6 Sr2 H4 95.6(5) . . ?
N6 Sr2 I4 81.0(3) . . ?
N6 Sr2 Sr3 131.81(14) . . ?
N6 Sr2 N5 64.9(2) . . ?
N6 Sr2 N8 99.51(16) . . ?
N6 Sr2 N7A 59.0(3) . . ?
N6 Sr2 C17A 80.4(5) . . ?
N8 Sr2 Sr1 138.59(15) . . ?
N8 Sr2 H1 133.8(14) . . ?
N8 Sr2 H3 85.5(8) . . ?
N8 Sr2 H4 133.8(15) . . ?
N8 Sr2 I4 156.2(3) . . ?
N8 Sr2 Sr3 116.66(10) . . ?
N8 Sr2 N5 64.88(17) . . ?
N8 Sr2 N7A 70.3(4) . . ?
N8 Sr2 C17A 45.2(4) . . ?
N7A Sr2 Sr1 151.1(4) . . ?
N7A Sr2 H1 143.4(13) . . ?
N7A Sr2 H3 110.0(15) . . ?
N7A Sr2 H4 81.1(13) . . ?
N7A Sr2 Sr3 103.1(4) . . ?
C17A Sr2 Sr1 168.4(5) . . ?
C17A Sr2 H1 166.4(9) . . ?
C17A Sr2 H3 93.2(15) . . ?
C17A Sr2 H4 95.8(15) . . ?
C17A Sr2 Sr3 102.5(5) . . ?
C17A Sr2 N5 92.7(5) . . ?
C17A Sr2 N7A 27.6(4) . . ?
N7B Sr2 Sr1 156.09(18) . . ?
N7B Sr2 H1 151.2(13) . . ?
N7B Sr2 H3 103.7(15) . . ?
N7B Sr2 I4 94.8(3) . . ?
N7B Sr2 Sr3 100.72(18) . . ?
N7B Sr2 N5 98.7(2) . . ?
N7B Sr2 N6 66.1(2) . . ?
N7B Sr2 N8 64.6(2) . . ?
Sr2 I4 Sr3 75.5(3) . . ?
Sr1 Sr3 H2 20.1(8) . . ?
Sr1 Sr3 H3 74.2(13) . . ?
Sr1 Sr3 H4 71.9(14) . . ?
H2 Sr3 H3 90.6(18) . . ?
H2 Sr3 H4 88.1(19) . . ?
Sr2 Sr3 Sr1 62.036(10) . . ?
Sr2 Sr3 H2 82.2(8) . . ?
Sr2 Sr3 H3 35.7(5) . . ?
Sr2 Sr3 H4 36.2(5) . . ?
H3 Sr3 H4 70.7(9) . . ?
I4 Sr3 Sr1 59.1(3) . . ?
I4 Sr3 H2 70.6(13) . . ?
I4 Sr3 Sr2 51.5(2) . . ?
I4 Sr3 H3 87.1(6) . . ?
N9 Sr3 Sr1 152.21(13) . . ?
N9 Sr3 H2 147.2(13) . . ?
N9 Sr3 Sr2 112.98(10) . . ?
N9 Sr3 H3 119.0(15) . . ?
N9 Sr3 H4 88.9(12) . . ?
N9 Sr3 I4 95.5(3) . . ?
N9 Sr3 N11 98.36(14) . . ?
N9 Sr3 N12 63.96(17) . . ?
N10 Sr3 Sr1 141.92(12) . . ?
N10 Sr3 H2 138.6(14) . . ?
N10 Sr3 Sr2 109.71(10) . . ?
N10 Sr3 H3 80.5(9) . . ?
N10 Sr3 H4 125.3(15) . . ?
N10 Sr3 I4 147.7(3) . . ?
N10 Sr3 N9 65.75(18) . . ?
N10 Sr3 N11 64.84(15) . . ?
N10 Sr3 N12 98.76(15) . . ?
N11 Sr3 Sr1 98.60(10) . . ?
N11 Sr3 H2 81.7(11) . . ?
N11 Sr3 Sr2 142.87(11) . . ?
N11 Sr3 H3 111.5(7) . . ?
N11 Sr3 H4 169.6(15) . . ?
N11 Sr3 I4 147.0(3) . . ?
N12 Sr3 Sr1 104.44(11) . . ?
N12 Sr3 H2 87.3(10) . . ?
N12 Sr3 Sr2 147.10(12) . . ?
N12 Sr3 H3 175.9(11) . . ?
N12 Sr3 H4 112.7(6) . . ?
N12 Sr3 I4 95.6(3) . . ?
N12 Sr3 N11 64.71(17) . . ?
C37 O1 Sr1 118.2(3) . . ?
C40 O1 Sr1 117.4(3) . . ?
C40 O1 C37 107.5(4) . . ?
C1 N1 Sr1 107.6(4) . . ?
C8 N1 Sr1 111.6(4) . . ?
C8 N1 C1 108.3(5) . . ?
C8 N1 C9 111.6(5) . . ?
C9 N1 Sr1 112.4(3) . . ?
C9 N1 C1 104.9(5) . . ?
C2 N2 Sr1 113.9(4) . . ?
C2 N2 C3 110.2(6) . . ?
C2 N2 C10 109.5(5) . . ?
C3 N2 Sr1 105.2(3) . . ?
C10 N2 Sr1 111.3(3) . . ?
C10 N2 C3 106.4(5) . . ?
C4 N3 Sr1 114.5(4) . . ?
C4 N3 C5 111.3(6) . . ?
C4 N3 C11 112.9(5) . . ?
C5 N3 Sr1 106.2(4) . . ?
C11 N3 Sr1 103.9(3) . . ?
C11 N3 C5 107.4(5) . . ?
C6 N4 Sr1 110.1(3) . . ?
C6 N4 C7 109.3(5) . . ?
C6 N4 C12 111.6(5) . . ?
C7 N4 Sr1 106.9(4) . . ?
C12 N4 Sr1 110.9(3) . . ?
C12 N4 C7 107.9(4) . . ?
C13 N5 Sr2 113.3(5) . . ?
C13 N5 C20 107.4(6) . . ?
C13 N5 C21 111.5(6) . . ?
C20 N5 Sr2 104.5(4) . . ?
C21 N5 Sr2 113.4(3) . . ?
C21 N5 C20 106.1(5) . . ?
C14 N6 Sr2 104.5(4) . . ?
C15 N6 Sr2 118.2(6) . . ?
C15 N6 C14 106.9(7) . . ?
C15 N6 C22 114.5(7) . . ?
C22 N6 Sr2 102.6(4) . . ?
C22 N6 C14 109.5(6) . . ?
C18A N8 Sr2 110.2(8) . . ?
C18A N8 C24A 112.4(16) . . ?
C19A N8 Sr2 106.7(11) . . ?
C19A N8 C18A 102.2(12) . . ?
C19A N8 C24A 119.3(16) . . ?
C18B N8 Sr2 98.9(4) . . ?
C19B N8 Sr2 118.0(5) . . ?
C19B N8 C18B 113.9(7) . . ?
C19B N8 C24B 110.2(7) . . ?
C24A N8 Sr2 105.9(16) . . ?
C24B N8 Sr2 106.4(7) . . ?
C24B N8 C18B 108.6(7) . . ?
C25 N9 Sr3 105.7(4) . . ?
C32 N9 Sr3 112.7(4) . . ?
C32 N9 C25 110.5(7) . . ?
C32 N9 C33 109.8(7) . . ?
C33 N9 Sr3 109.8(4) . . ?
C33 N9 C25 108.1(6) . . ?
C26 N10 Sr3 111.2(5) . . ?
C26 N10 C27 110.2(7) . . ?
C26 N10 C34 110.3(7) . . ?
C27 N10 Sr3 108.7(4) . . ?
C34 N10 Sr3 109.2(3) . . ?
C34 N10 C27 107.2(6) . . ?
C28 N11 Sr3 113.1(4) . . ?
C28 N11 C29 113.6(6) . . ?
C28 N11 C35 109.6(6) . . ?
C29 N11 Sr3 106.4(4) . . ?
C35 N11 Sr3 105.7(3) . . ?
C35 N11 C29 108.0(5) . . ?
C30 N12 Sr3 113.1(5) . . ?
C30 N12 C31 109.6(7) . . ?
C30 N12 C36 110.5(6) . . ?
C31 N12 Sr3 108.5(4) . . ?
C36 N12 Sr3 107.9(4) . . ?
C36 N12 C31 107.1(7) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 115.9(6) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
C1 C2 N2 114.3(6) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 H3A 108.0 . . ?
N2 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 N2 117.2(6) . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
N3 C4 H4A 108.6 . . ?
N3 C4 H4B 108.6 . . ?
C3 C4 N3 114.6(6) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N3 C5 H5A 108.0 . . ?
N3 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 N3 117.1(5) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
N4 C6 C5 113.4(6) . . ?
N4 C6 H6A 108.9 . . ?
N4 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 H7A 108.3 . . ?
N4 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 N4 116.0(5) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N1 C8 C7 112.1(6) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.8 . . ?
N5 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 N5 109.5(8) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N6 C14 H14A 108.3 . . ?
N6 C14 H14B 108.3 . . ?
C13 C14 N6 116.1(7) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N6 C15 H15A 110.3 . . ?
N6 C15 H15B 110.3 . . ?
N6 C15 C16 107.2(8) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C15 C16 H16A 106.4 . . ?
C15 C16 H16B 106.4 . . ?
C15 C16 H16C 108.0 . . ?
C15 C16 H16D 108.0 . . ?
C15 C16 N7B 117.3(8) . . ?
H16A C16 H16B 106.5 . . ?
H16C C16 H16D 107.2 . . ?
N7A C16 C15 123.6(13) . . ?
N7A C16 H16A 106.4 . . ?
N7A C16 H16B 106.4 . . ?
N7B C16 H16C 108.0 . . ?
N7B C16 H16D 108.0 . . ?
C16 N7A Sr2 101.6(13) . . ?
C16 N7A C17A 153.0(19) . . ?
C16 N7A C23A 109.1(16) . . ?
C17A N7A Sr2 68.4(14) . . ?
C17A N7A C23A 97.6(13) . . ?
C23A N7A Sr2 100.7(15) . . ?
Sr2 C17A H17A 12.8 . . ?
Sr2 C17A H17B 103.5 . . ?
N7A C17A Sr2 84.0(15) . . ?
N7A C17A H17A 96.7 . . ?
N7A C17A H17B 96.7 . . ?
N7A C17A C18A 158(2) . . ?
H17A C17A H17B 103.5 . . ?
C18A C17A Sr2 109.3(14) . . ?
C18A C17A H17A 96.7 . . ?
C18A C17A H17B 96.7 . . ?
N8 C18A C17A 92.0(14) . . ?
N8 C18A H18A 113.3 . . ?
N8 C18A H18B 113.3 . . ?
C17A C18A H18A 113.3 . . ?
C17A C18A H18B 113.3 . . ?
H18A C18A H18B 110.6 . . ?
N8 C19A H19A 110.8 . . ?
N8 C19A H19B 110.8 . . ?
N8 C19A C20 104.6(11) . . ?
H19A C19A H19B 108.9 . . ?
C20 C19A H19A 110.8 . . ?
C20 C19A H19B 110.8 . . ?
C16 N7B Sr2 102.2(5) . . ?
C17B N7B Sr2 120.5(6) . . ?
C17B N7B C16 101.4(7) . . ?
C17B N7B C23B 112.1(8) . . ?
C23B N7B Sr2 108.4(6) . . ?
C23B N7B C16 111.4(7) . . ?
N7B C17B H17C 112.3 . . ?
N7B C17B H17D 112.3 . . ?
N7B C17B C18B 97.4(9) . . ?
H17C C17B H17D 109.9 . . ?
C18B C17B H17C 112.3 . . ?
C18B C17B H17D 112.3 . . ?
N8 C18B H18C 108.8 . . ?
N8 C18B H18D 108.8 . . ?
C17B C18B N8 113.8(8) . . ?
C17B C18B H18C 108.8 . . ?
C17B C18B H18D 108.8 . . ?
H18C C18B H18D 107.7 . . ?
N8 C19B H19C 109.1 . . ?
N8 C19B H19D 109.1 . . ?
H19C C19B H19D 107.8 . . ?
C20 C19B N8 112.6(8) . . ?
C20 C19B H19C 109.1 . . ?
C20 C19B H19D 109.1 . . ?
N5 C20 H20A 110.9 . . ?
N5 C20 H20B 110.9 . . ?
N5 C20 H20C 107.1 . . ?
N5 C20 H20D 107.1 . . ?
C19A C20 N5 104.5(12) . . ?
C19A C20 H20A 110.9 . . ?
C19A C20 H20B 110.9 . . ?
C19B C20 N5 120.8(7) . . ?
C19B C20 H20C 107.1 . . ?
C19B C20 H20D 107.1 . . ?
H20A C20 H20B 108.9 . . ?
H20C C20 H20D 106.8 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7A C23A H23A 109.5 . . ?
N7A C23A H23B 109.5 . . ?
N7A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N8 C24A H24A 109.5 . . ?
N8 C24A H24B 109.5 . . ?
N8 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N7B C23B H23D 109.5 . . ?
N7B C23B H23E 109.5 . . ?
N7B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N8 C24B H24D 109.5 . . ?
N8 C24B H24E 109.5 . . ?
N8 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N9 C25 H25A 107.4 . . ?
N9 C25 H25B 107.4 . . ?
H25A C25 H25B 106.9 . . ?
C26 C25 N9 119.9(7) . . ?
C26 C25 H25A 107.4 . . ?
C26 C25 H25B 107.4 . . ?
N10 C26 H26A 107.4 . . ?
N10 C26 H26B 107.4 . . ?
C25 C26 N10 119.8(8) . . ?
C25 C26 H26A 107.4 . . ?
C25 C26 H26B 107.4 . . ?
H26A C26 H26B 106.9 . . ?
N10 C27 H27A 107.6 . . ?
N10 C27 H27B 107.6 . . ?
H27A C27 H27B 107.0 . . ?
C28 C27 N10 118.9(7) . . ?
C28 C27 H27A 107.6 . . ?
C28 C27 H27B 107.6 . . ?
N11 C28 H28A 107.9 . . ?
N11 C28 H28B 107.9 . . ?
C27 C28 N11 117.5(6) . . ?
C27 C28 H28A 107.9 . . ?
C27 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
N11 C29 H29A 107.9 . . ?
N11 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 N11 117.6(6) . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
N12 C30 H30A 108.6 . . ?
N12 C30 H30B 108.6 . . ?
C29 C30 N12 114.6(7) . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
N12 C31 H31A 107.9 . . ?
N12 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 N12 117.7(8) . . ?
C32 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
N9 C32 H32A 107.9 . . ?
N9 C32 H32B 107.9 . . ?
C31 C32 N9 117.6(7) . . ?
C31 C32 H32A 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
N9 C33 H33A 109.5 . . ?
N9 C33 H33B 109.5 . . ?
N9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N10 C34 H34A 109.5 . . ?
N10 C34 H34B 109.5 . . ?
N10 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N11 C35 H35A 109.5 . . ?
N11 C35 H35B 109.5 . . ?
N11 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
O1 C37 C38 106.5(5) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C37 C38 C39 103.3(5) . . ?
H38A C38 H38B 109.1 . . ?
C39 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C38 C39 H39A 111.6 . . ?
C38 C39 H39B 111.6 . . ?
C38 C39 C40 101.1(5) . . ?
H39A C39 H39B 109.4 . . ?
C40 C39 H39A 111.6 . . ?
C40 C39 H39B 111.6 . . ?
O1 C40 C39 105.5(5) . . ?
O1 C40 H40A 110.6 . . ?
O1 C40 H40B 110.6 . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
C145 B1 C161 110.4(4) . . ?
C153 B1 C145 111.2(4) . . ?
C153 B1 C161 107.9(4) . . ?
C169 B1 C145 108.5(4) . . ?
C169 B1 C153 110.9(4) . . ?
C169 B1 C161 107.9(4) . . ?
C42 C41 B3 122.8(4) . . ?
C46 C41 C42 115.6(4) . . ?
C46 C41 B3 121.4(4) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.7(4) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C47 121.4(4) . . ?
C44 C43 C42 119.0(4) . . ?
C44 C43 C47 119.6(4) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C48 120.2(4) . . ?
C46 C45 C44 118.8(4) . . ?
C46 C45 C48 121.0(4) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 C41 123.4(4) . . ?
C45 C46 H46 118.3 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 115.9(4) . . ?
C50 C49 B3 122.4(4) . . ?
C54 C49 B3 120.9(4) . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C51 123.3(5) . . ?
C51 C50 H50 118.3 . . ?
C50 C51 C55 120.9(5) . . ?
C52 C51 C50 117.8(5) . . ?
C52 C51 C55 121.2(5) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C54 118.7(5) . . ?
C52 C53 C56 120.9(5) . . ?
C54 C53 C56 120.3(5) . . ?
C49 C54 H54 118.5 . . ?
C53 C54 C49 123.1(5) . . ?
C53 C54 H54 118.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 115.6(4) . . ?
C58 C57 B3 120.5(4) . . ?
C62 C57 B3 123.6(4) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 C57 122.9(5) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C60 118.9(5) . . ?
C58 C59 C63 120.0(5) . . ?
C60 C59 C63 121.1(5) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C64 121.0(5) . . ?
C62 C61 C60 118.8(5) . . ?
C62 C61 C64 120.3(5) . . ?
C57 C62 H62 118.4 . . ?
C61 C62 C57 123.2(5) . . ?
C61 C62 H62 118.4 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 B3 122.7(4) . . ?
C70 C65 C66 115.1(5) . . ?
C70 C65 B3 122.2(4) . . ?
C65 C66 H66 118.3 . . ?
C67 C66 C65 123.3(5) . . ?
C67 C66 H66 118.3 . . ?
C66 C67 C71 120.9(5) . . ?
C68 C67 C66 118.2(5) . . ?
C68 C67 C71 120.9(5) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.4(5) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 C70 118.1(5) . . ?
C68 C69 C72 121.3(5) . . ?
C70 C69 C72 120.6(5) . . ?
C65 C70 H70 118.1 . . ?
C69 C70 C65 123.8(5) . . ?
C69 C70 H70 118.1 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 B2 C89 110.7(4) . . ?
C73 B2 C97 111.3(4) . . ?
C81 B2 C73 107.8(4) . . ?
C81 B2 C89 110.9(4) . . ?
C81 B2 C97 107.2(4) . . ?
C89 B2 C97 108.9(4) . . ?
C74 C73 B2 122.4(4) . . ?
C78 C73 B2 122.6(5) . . ?
C78 C73 C74 114.9(5) . . ?
C73 C74 H74 118.2 . . ?
C75 C74 C73 123.6(5) . . ?
C75 C74 H74 118.2 . . ?
C74 C75 C79 121.1(5) . . ?
C76 C75 C74 118.6(5) . . ?
C76 C75 C79 120.4(5) . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.9(5) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 C78 119.1(5) . . ?
C76 C77 C80 121.0(6) . . ?
C78 C77 C80 120.0(6) . . ?
C73 C78 C77 123.0(5) . . ?
C73 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 B2 122.0(4) . . ?
C82 C81 C86 114.9(5) . . ?
C86 C81 B2 122.7(5) . . ?
C81 C82 H82 118.2 . . ?
C81 C82 C83 123.5(5) . . ?
C83 C82 H82 118.2 . . ?
C82 C83 C87 121.3(5) . . ?
C84 C83 C82 118.8(5) . . ?
C84 C83 C87 119.9(5) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 C83 120.8(5) . . ?
C85 C84 H84 119.6 . . ?
C84 C85 C86 118.7(5) . . ?
C84 C85 C88 120.5(6) . . ?
C86 C85 C88 120.8(6) . . ?
C81 C86 C85 123.2(5) . . ?
C81 C86 H86 118.4 . . ?
C85 C86 H86 118.4 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 B2 124.8(4) . . ?
C90 C89 C94 114.4(4) . . ?
C94 C89 B2 120.8(4) . . ?
C89 C90 H90 118.1 . . ?
C89 C90 C91 123.7(5) . . ?
C91 C90 H90 118.1 . . ?
C90 C91 C95 122.1(5) . . ?
C92 C91 C90 118.3(5) . . ?
C92 C91 C95 119.5(5) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.2(5) . . ?
C93 C92 H92 119.4 . . ?
C92 C93 C94 118.1(5) . . ?
C92 C93 C96 120.6(5) . . ?
C94 C93 C96 121.4(5) . . ?
C89 C94 C93 124.2(5) . . ?
C89 C94 H94 117.9 . . ?
C93 C94 H94 117.9 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 B2 125.0(4) . . ?
C98 C97 C102 114.9(4) . . ?
C102 C97 B2 119.9(4) . . ?
C97 C98 H98 118.3 . . ?
C97 C98 C99 123.3(5) . . ?
C99 C98 H98 118.3 . . ?
C98 C99 C103 121.2(5) . . ?
C100 C99 C98 118.4(5) . . ?
C100 C99 C103 120.5(5) . . ?
C99 C100 H100 119.4 . . ?
C99 C100 C101 121.3(5) . . ?
C101 C100 H100 119.4 . . ?
C100 C101 C104 119.5(5) . . ?
C102 C101 C100 118.4(5) . . ?
C102 C101 C104 122.1(5) . . ?
C97 C102 H102 118.1 . . ?
C101 C102 C97 123.8(5) . . ?
C101 C102 H102 118.1 . . ?
C99 C103 H10D 109.5 . . ?
C99 C103 H10E 109.5 . . ?
C99 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H5 Sr4 H6 96.5(13) . . ?
Sr5 Sr4 H5 22.8(8) . . ?
Sr5 Sr4 H6 74.3(8) . . ?
Sr5 Sr4 Sr6 51.420(9) . . ?
Sr6 Sr4 H5 73.6(8) . . ?
Sr6 Sr4 H6 22.9(8) . . ?
O2 Sr4 H5 89.4(14) . . ?
O2 Sr4 H6 86.2(15) . . ?
O2 Sr4 Sr5 82.53(10) . . ?
O2 Sr4 Sr6 84.37(10) . . ?
O2 Sr4 N13 101.37(16) . . ?
O2 Sr4 N14 82.15(16) . . ?
O2 Sr4 N15 125.1(2) . . ?
O2 Sr4 N16 168.23(19) . . ?
O2 Sr4 C111 148.3(2) . . ?
N13 Sr4 H5 168.5(15) . . ?
N13 Sr4 H6 80.3(8) . . ?
N13 Sr4 Sr5 154.08(10) . . ?
N13 Sr4 Sr6 103.09(10) . . ?
N13 Sr4 N14 64.48(16) . . ?
N13 Sr4 N15 100.08(16) . . ?
N13 Sr4 C111 47.4(2) . . ?
N14 Sr4 H5 121.8(10) . . ?
N14 Sr4 H6 139.6(9) . . ?
N14 Sr4 Sr5 141.07(12) . . ?
N14 Sr4 Sr6 159.21(14) . . ?
N14 Sr4 N15 63.2(2) . . ?
N14 Sr4 C111 87.1(2) . . ?
N15 Sr4 H5 76.6(9) . . ?
N15 Sr4 H6 147.2(15) . . ?
N15 Sr4 Sr5 98.29(12) . . ?
N15 Sr4 Sr6 137.44(18) . . ?
N15 Sr4 C111 74.3(3) . . ?
N16 Sr4 H5 99.1(14) . . ?
N16 Sr4 H6 84.7(14) . . ?
N16 Sr4 Sr5 102.14(13) . . ?
N16 Sr4 Sr6 90.14(13) . . ?
N16 Sr4 N13 69.71(19) . . ?
N16 Sr4 N14 100.05(18) . . ?
N16 Sr4 N15 65.3(3) . . ?
N16 Sr4 C111 22.30(19) . . ?
C111 Sr4 H5 121.4(15) . . ?
C111 Sr4 H6 82.8(13) . . ?
C111 Sr4 Sr5 122.36(14) . . ?
C111 Sr4 Sr6 96.2(2) . . ?
Sr4 Sr5 H5 22.8(8) . . ?
Sr4 Sr5 H7 79.5(14) . . ?
Sr4 Sr5 H8 76.1(13) . . ?
H5 Sr5 H7 94(2) . . ?
H5 Sr5 H8 97.2(17) . . ?
H7 Sr5 H8 72.1(10) . . ?
I7 Sr5 Sr4 67.9(2) . . ?
I7 Sr5 H5 76.6(14) . . ?
I7 Sr5 H8 88.3(5) . . ?
I7 Sr5 Sr6 51.11(19) . . ?
Sr6 Sr5 Sr4 64.557(11) . . ?
Sr6 Sr5 H5 86.6(8) . . ?
Sr6 Sr5 H7 37.4(5) . . ?
Sr6 Sr5 H8 37.2(5) . . ?
N17 Sr5 Sr4 96.07(9) . . ?
N17 Sr5 H5 77.5(11) . . ?
N17 Sr5 H7 163.4(11) . . ?
N17 Sr5 I7 141.7(2) . . ?
N17 Sr5 H8 122.6(8) . . ?
N17 Sr5 Sr6 152.71(10) . . ?
N18 Sr5 Sr4 105.69(9) . . ?
N18 Sr5 H5 86.3(10) . . ?
N18 Sr5 H7 98.4(6) . . ?
N18 Sr5 I7 83.5(2) . . ?
N18 Sr5 H8 170.1(9) . . ?
N18 Sr5 Sr6 134.40(10) . . ?
N18 Sr5 N17 67.17(15) . . ?
N18 Sr5 N19 65.96(13) . . ?
N18 Sr5 N20 100.78(13) . . ?
N19 Sr5 Sr4 156.29(9) . . ?
N19 Sr5 H5 150.1(12) . . ?
N19 Sr5 H7 80.0(12) . . ?
N19 Sr5 I7 88.7(2) . . ?
N19 Sr5 H8 108.4(15) . . ?
N19 Sr5 Sr6 104.40(8) . . ?
N19 Sr5 N17 100.30(13) . . ?
N19 Sr5 N20 66.91(13) . . ?
N20 Sr5 Sr4 136.49(10) . . ?
N20 Sr5 H5 132.9(14) . . ?
N20 Sr5 H7 129.9(15) . . ?
N20 Sr5 I7 150.1(2) . . ?
N20 Sr5 H8 83.7(8) . . ?
N20 Sr5 Sr6 116.52(9) . . ?
N20 Sr5 N17 63.52(14) . . ?
Sr6 I7 Sr5 73.0(3) . . ?
Sr4 Sr6 H6 22.9(7) . . ?
Sr4 Sr6 H7 79.1(14) . . ?
Sr4 Sr6 H8 75.7(13) . . ?
H6 Sr6 H7 97.9(18) . . ?
H6 Sr6 H8 93.7(18) . . ?
Sr5 Sr6 Sr4 64.023(11) . . ?
Sr5 Sr6 H6 86.9(8) . . ?
Sr5 Sr6 H7 37.5(5) . . ?
Sr5 Sr6 H8 37.2(5) . . ?
H7 Sr6 H8 72.2(10) . . ?
I7 Sr6 Sr4 69.0(2) . . ?
I7 Sr6 H6 81.5(13) . . ?
I7 Sr6 Sr5 55.9(2) . . ?
I7 Sr6 H8 93.1(5) . . ?
N21 Sr6 Sr4 145.55(9) . . ?
N21 Sr6 H6 146.1(14) . . ?
N21 Sr6 Sr5 100.80(9) . . ?
N21 Sr6 H7 108.3(15) . . ?
N21 Sr6 I7 130.0(3) . . ?
N21 Sr6 H8 74.9(11) . . ?
N21 Sr6 N23 99.72(14) . . ?
N22 Sr6 Sr4 149.33(10) . . ?
N22 Sr6 H6 139.2(12) . . ?
N22 Sr6 Sr5 117.96(9) . . ?
N22 Sr6 H7 87.3(9) . . ?
N22 Sr6 I7 86.8(2) . . ?
N22 Sr6 H8 126.0(15) . . ?
N22 Sr6 N21 64.93(13) . . ?
N22 Sr6 N23 64.19(13) . . ?
N23 Sr6 Sr4 102.36(10) . . ?
N23 Sr6 H6 80.8(9) . . ?
N23 Sr6 Sr5 157.76(11) . . ?
N23 Sr6 H7 126.1(7) . . ?
N23 Sr6 I7 103.6(2) . . ?
N23 Sr6 H8 161.3(8) . . ?
N24 Sr6 Sr4 100.60(10) . . ?
N24 Sr6 H6 85.1(12) . . ?
N24 Sr6 Sr5 130.75(10) . . ?
N24 Sr6 H7 167.0(9) . . ?
N24 Sr6 I7 164.8(3) . . ?
N24 Sr6 H8 95.0(6) . . ?
N24 Sr6 N21 64.74(14) . . ?
N24 Sr6 N22 98.68(13) . . ?
N24 Sr6 N23 66.80(16) . . ?
C141 O2 Sr4 131.0(4) . . ?
C141 O2 C144 109.0(5) . . ?
C144 O2 Sr4 118.5(4) . . ?
C105 N13 Sr4 116.1(4) . . ?
C105 N13 C112 109.3(7) . . ?
C105 N13 C113 110.7(6) . . ?
C112 N13 Sr4 103.1(4) . . ?
C113 N13 Sr4 109.4(4) . . ?
C113 N13 C112 107.7(5) . . ?
C106 N14 Sr4 107.3(4) . . ?
C107 N14 Sr4 113.3(6) . . ?
C107 N14 C106 107.0(7) . . ?
C107 N14 C114 111.2(7) . . ?
C114 N14 Sr4 110.1(5) . . ?
C114 N14 C106 107.6(7) . . ?
C108 N15 Sr4 109.3(6) . . ?
C109 N15 Sr4 112.8(7) . . ?
C109 N15 C108 108.1(8) . . ?
C109 N15 C115 112.0(10) . . ?
C115 N15 Sr4 109.5(5) . . ?
C115 N15 C108 104.9(9) . . ?
C110 N16 Sr4 109.7(6) . . ?
C111 N16 Sr4 110.2(5) . . ?
C111 N16 C110 112.6(8) . . ?
C111 N16 C116 109.4(8) . . ?
C116 N16 Sr4 106.7(5) . . ?
C116 N16 C110 108.2(7) . . ?
C117 N17 Sr5 107.5(3) . . ?
C117 N17 C124 111.7(5) . . ?
C117 N17 C125 110.7(5) . . ?
C124 N17 Sr5 110.3(3) . . ?
C125 N17 Sr5 111.3(3) . . ?
C125 N17 C124 105.5(5) . . ?
C118 N18 Sr5 106.3(3) . . ?
C119 N18 Sr5 113.7(3) . . ?
C119 N18 C118 111.1(5) . . ?
C119 N18 C128 112.7(5) . . ?
C128 N18 Sr5 104.0(3) . . ?
C128 N18 C118 108.6(5) . . ?
C120 N19 Sr5 109.3(3) . . ?
C120 N19 C121 109.5(4) . . ?
C121 N19 Sr5 109.2(3) . . ?
C127 N19 Sr5 110.1(3) . . ?
C127 N19 C120 108.0(4) . . ?
C127 N19 C121 110.7(5) . . ?
C122 N20 Sr5 106.8(3) . . ?
C122 N20 C126 107.7(5) . . ?
C123 N20 Sr5 113.9(3) . . ?
C123 N20 C122 111.0(5) . . ?
C123 N20 C126 108.5(4) . . ?
C126 N20 Sr5 108.8(4) . . ?
C129 N21 Sr6 110.2(3) . . ?
C136 N21 Sr6 107.6(4) . . ?
C136 N21 C129 110.1(6) . . ?
C137 N21 Sr6 110.4(3) . . ?
C137 N21 C129 112.1(6) . . ?
C137 N21 C136 106.3(6) . . ?
C130 N22 Sr6 109.9(4) . . ?
C131 N22 Sr6 114.5(3) . . ?
C131 N22 C130 110.0(6) . . ?
C131 N22 C138 109.1(5) . . ?
C138 N22 Sr6 106.4(4) . . ?
C138 N22 C130 106.7(5) . . ?
C132 N23 Sr6 108.9(4) . . ?
C133 N23 Sr6 106.8(4) . . ?
C133 N23 C132 112.3(7) . . ?
C133 N23 C139 112.6(6) . . ?
C139 N23 Sr6 112.5(4) . . ?
C139 N23 C132 103.8(6) . . ?
C134 N24 Sr6 107.8(4) . . ?
C135 N24 Sr6 115.5(4) . . ?
C135 N24 C134 112.0(6) . . ?
C135 N24 C140 112.7(6) . . ?
C140 N24 Sr6 101.2(3) . . ?
C140 N24 C134 106.9(6) . . ?
N13 C105 H10J 108.5 . . ?
N13 C105 H10K 108.5 . . ?
N13 C105 C106 115.3(7) . . ?
H10J C105 H10K 107.5 . . ?
C106 C105 H10J 108.5 . . ?
C106 C105 H10K 108.5 . . ?
N14 C106 H10L 107.4 . . ?
N14 C106 H10M 107.4 . . ?
C105 C106 N14 119.6(7) . . ?
C105 C106 H10L 107.4 . . ?
C105 C106 H10M 107.4 . . ?
H10L C106 H10M 106.9 . . ?
N14 C107 H10N 108.7 . . ?
N14 C107 H10O 108.7 . . ?
H10N C107 H10O 107.6 . . ?
C108 C107 N14 114.1(8) . . ?
C108 C107 H10N 108.7 . . ?
C108 C107 H10O 108.7 . . ?
N15 C108 H10P 107.5 . . ?
N15 C108 H10Q 107.5 . . ?
C107 C108 N15 119.1(8) . . ?
C107 C108 H10P 107.5 . . ?
C107 C108 H10Q 107.5 . . ?
H10P C108 H10Q 107.0 . . ?
N15 C109 H10R 108.2 . . ?
N15 C109 H10S 108.2 . . ?
N15 C109 C110 116.2(10) . . ?
H10R C109 H10S 107.4 . . ?
C110 C109 H10R 108.2 . . ?
C110 C109 H10S 108.2 . . ?
N16 C110 H11D 107.8 . . ?
N16 C110 H11E 107.8 . . ?
C109 C110 N16 117.9(9) . . ?
C109 C110 H11D 107.8 . . ?
C109 C110 H11E 107.8 . . ?
H11D C110 H11E 107.2 . . ?
Sr4 C111 H11F 105.9 . . ?
Sr4 C111 H11G 143.4 . . ?
N16 C111 Sr4 47.5(4) . . ?
N16 C111 H11F 106.4 . . ?
N16 C111 H11G 106.4 . . ?
N16 C111 C112 123.8(9) . . ?
H11F C111 H11G 106.4 . . ?
C112 C111 Sr4 80.1(5) . . ?
C112 C111 H11F 106.4 . . ?
C112 C111 H11G 106.4 . . ?
N13 C112 H11H 107.7 . . ?
N13 C112 H11I 107.7 . . ?
C111 C112 N13 118.6(6) . . ?
C111 C112 H11H 107.7 . . ?
C111 C112 H11I 107.7 . . ?
H11H C112 H11I 107.1 . . ?
N13 C113 H11J 109.5 . . ?
N13 C113 H11K 109.5 . . ?
N13 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
N14 C114 H11M 109.5 . . ?
N14 C114 H11N 109.5 . . ?
N14 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
N15 C115 H11P 109.5 . . ?
N15 C115 H11Q 109.5 . . ?
N15 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
N16 C116 H11S 109.5 . . ?
N16 C116 H11T 109.5 . . ?
N16 C116 H11U 109.5 . . ?
H11S C116 H11T 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
N17 C117 H11V 108.7 . . ?
N17 C117 H11W 108.7 . . ?
N17 C117 C118 114.0(5) . . ?
H11V C117 H11W 107.6 . . ?
C118 C117 H11V 108.7 . . ?
C118 C117 H11W 108.7 . . ?
N18 C118 H11X 108.7 . . ?
N18 C118 H11Y 108.7 . . ?
C117 C118 N18 114.2(5) . . ?
C117 C118 H11X 108.7 . . ?
C117 C118 H11Y 108.7 . . ?
H11X C118 H11Y 107.6 . . ?
N18 C119 H11Z 108.9 . . ?
N18 C119 H19Z 108.9 . . ?
N18 C119 C120 113.2(5) . . ?
H11Z C119 H19Z 107.8 . . ?
C120 C119 H11Z 108.9 . . ?
C120 C119 H19Z 108.9 . . ?
N19 C120 C119 115.7(4) . . ?
N19 C120 H12D 108.4 . . ?
N19 C120 H12E 108.4 . . ?
C119 C120 H12D 108.4 . . ?
C119 C120 H12E 108.4 . . ?
H12D C120 H12E 107.4 . . ?
N19 C121 H12F 108.7 . . ?
N19 C121 H12G 108.7 . . ?
H12F C121 H12G 107.6 . . ?
C122 C121 N19 114.2(5) . . ?
C122 C121 H12F 108.7 . . ?
C122 C121 H12G 108.7 . . ?
N20 C122 C121 114.3(5) . . ?
N20 C122 H12H 108.7 . . ?
N20 C122 H12I 108.7 . . ?
C121 C122 H12H 108.7 . . ?
C121 C122 H12I 108.7 . . ?
H12H C122 H12I 107.6 . . ?
N20 C123 H12J 108.6 . . ?
N20 C123 H12K 108.6 . . ?
H12J C123 H12K 107.6 . . ?
C124 C123 N20 114.7(5) . . ?
C124 C123 H12J 108.6 . . ?
C124 C123 H12K 108.6 . . ?
N17 C124 H12L 108.9 . . ?
N17 C124 H12M 108.9 . . ?
C123 C124 N17 113.2(5) . . ?
C123 C124 H12L 108.9 . . ?
C123 C124 H12M 108.9 . . ?
H12L C124 H12M 107.7 . . ?
N17 C125 H12N 109.5 . . ?
N17 C125 H12O 109.5 . . ?
N17 C125 H12P 109.5 . . ?
H12N C125 H12O 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
N20 C126 H12Q 109.5 . . ?
N20 C126 H12R 109.5 . . ?
N20 C126 H12S 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
H12Q C126 H12S 109.5 . . ?
H12R C126 H12S 109.5 . . ?
N19 C127 H12T 109.5 . . ?
N19 C127 H12U 109.5 . . ?
N19 C127 H12V 109.5 . . ?
H12T C127 H12U 109.5 . . ?
H12T C127 H12V 109.5 . . ?
H12U C127 H12V 109.5 . . ?
N18 C128 H12W 109.5 . . ?
N18 C128 H12X 109.5 . . ?
N18 C128 H12Y 109.5 . . ?
H12W C128 H12X 109.5 . . ?
H12W C128 H12Y 109.5 . . ?
H12X C128 H12Y 109.5 . . ?
N21 C129 H12Z 108.0 . . ?
N21 C129 H19Y 108.0 . . ?
H12Z C129 H19Y 107.2 . . ?
C130 C129 N21 117.2(7) . . ?
C130 C129 H12Z 108.0 . . ?
C130 C129 H19Y 108.0 . . ?
N22 C130 H13C 107.7 . . ?
N22 C130 H13D 107.7 . . ?
C129 C130 N22 118.6(6) . . ?
C129 C130 H13C 107.7 . . ?
C129 C130 H13D 107.7 . . ?
H13C C130 H13D 107.1 . . ?
N22 C131 H13E 107.7 . . ?
N22 C131 H13F 107.7 . . ?
H13E C131 H13F 107.1 . . ?
C132 C131 N22 118.6(6) . . ?
C132 C131 H13E 107.7 . . ?
C132 C131 H13F 107.7 . . ?
N23 C132 H13G 107.7 . . ?
N23 C132 H13H 107.7 . . ?
C131 C132 N23 118.6(6) . . ?
C131 C132 H13G 107.7 . . ?
C131 C132 H13H 107.7 . . ?
H13G C132 H13H 107.1 . . ?
N23 C133 H13I 107.6 . . ?
N23 C133 H13J 107.6 . . ?
H13I C133 H13J 107.1 . . ?
C134 C133 N23 118.7(7) . . ?
C134 C133 H13I 107.6 . . ?
C134 C133 H13J 107.6 . . ?
N24 C134 H13K 107.5 . . ?
N24 C134 H13L 107.5 . . ?
C133 C134 N24 119.4(6) . . ?
C133 C134 H13K 107.5 . . ?
C133 C134 H13L 107.5 . . ?
H13K C134 H13L 107.0 . . ?
N24 C135 H13M 107.9 . . ?
N24 C135 H13N 107.9 . . ?
H13M C135 H13N 107.2 . . ?
C136 C135 N24 117.7(7) . . ?
C136 C135 H13M 107.9 . . ?
C136 C135 H13N 107.9 . . ?
N21 C136 H13O 107.2 . . ?
N21 C136 H13P 107.2 . . ?
C135 C136 N21 120.5(7) . . ?
C135 C136 H13O 107.2 . . ?
C135 C136 H13P 107.2 . . ?
H13O C136 H13P 106.8 . . ?
N21 C137 H13Q 109.5 . . ?
N21 C137 H13R 109.5 . . ?
N21 C137 H13S 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
H13Q C137 H13S 109.5 . . ?
H13R C137 H13S 109.5 . . ?
N22 C138 H13T 109.5 . . ?
N22 C138 H13U 109.5 . . ?
N22 C138 H13V 109.5 . . ?
H13T C138 H13U 109.5 . . ?
H13T C138 H13V 109.5 . . ?
H13U C138 H13V 109.5 . . ?
N23 C139 H13W 109.5 . . ?
N23 C139 H13X 109.5 . . ?
N23 C139 H13Y 109.5 . . ?
H13W C139 H13X 109.5 . . ?
H13W C139 H13Y 109.5 . . ?
H13X C139 H13Y 109.5 . . ?
N24 C140 H14C 109.5 . . ?
N24 C140 H14D 109.5 . . ?
N24 C140 H14E 109.5 . . ?
H14C C140 H14D 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
O2 C141 H14F 110.6 . . ?
O2 C141 H14G 110.6 . . ?
O2 C141 C142 105.5(6) . . ?
H14F C141 H14G 108.8 . . ?
C142 C141 H14F 110.6 . . ?
C142 C141 H14G 110.6 . . ?
C141 C142 H14H 110.5 . . ?
C141 C142 H14I 110.5 . . ?
H14H C142 H14I 108.7 . . ?
C143 C142 C141 106.2(6) . . ?
C143 C142 H14H 110.5 . . ?
C143 C142 H14I 110.5 . . ?
C142 C143 H14J 110.8 . . ?
C142 C143 H14K 110.8 . . ?
C142 C143 C144 104.7(7) . . ?
H14J C143 H14K 108.9 . . ?
C144 C143 H14J 110.8 . . ?
C144 C143 H14K 110.8 . . ?
O2 C144 C143 105.6(5) . . ?
O2 C144 H14L 110.6 . . ?
O2 C144 H14M 110.6 . . ?
C143 C144 H14L 110.6 . . ?
C143 C144 H14M 110.6 . . ?
H14L C144 H14M 108.8 . . ?
C41 B3 C49 112.7(4) . . ?
C41 B3 C57 108.3(4) . . ?
C41 B3 C65 112.1(4) . . ?
C49 B3 C57 106.8(4) . . ?
C49 B3 C65 106.1(4) . . ?
C57 B3 C65 110.7(4) . . ?
C146 C145 B1 122.0(4) . . ?
C146 C145 C150 114.7(4) . . ?
C150 C145 B1 123.0(4) . . ?
C145 C146 H146 118.2 . . ?
C147 C146 C145 123.5(4) . . ?
C147 C146 H146 118.2 . . ?
C146 C147 C148 118.8(4) . . ?
C146 C147 C151 121.2(4) . . ?
C148 C147 C151 120.0(4) . . ?
C147 C148 H148 119.8 . . ?
C149 C148 C147 120.3(4) . . ?
C149 C148 H148 119.8 . . ?
C148 C149 C150 118.8(4) . . ?
C148 C149 C152 120.5(5) . . ?
C150 C149 C152 120.7(5) . . ?
C145 C150 H150 118.1 . . ?
C149 C150 C145 123.9(4) . . ?
C149 C150 H150 118.1 . . ?
C147 C151 H15C 109.5 . . ?
C147 C151 H15D 109.5 . . ?
C147 C151 H15E 109.5 . . ?
H15C C151 H15D 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C149 C152 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
H15F C152 H15G 109.5 . . ?
H15F C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C154 C153 B1 124.2(5) . . ?
C154 C153 C158 115.2(5) . . ?
C158 C153 B1 120.6(5) . . ?
C153 C154 H154 118.8 . . ?
C153 C154 C155 122.4(7) . . ?
C155 C154 H154 118.8 . . ?
C154 C155 C159 119.9(9) . . ?
C156 C155 C154 119.6(7) . . ?
C156 C155 C159 120.5(7) . . ?
C155 C156 H156 119.7 . . ?
C155 C156 C157 120.6(6) . . ?
C157 C156 H156 119.7 . . ?
C156 C157 C158 118.7(7) . . ?
C156 C157 C160 121.6(7) . . ?
C158 C157 C160 119.7(8) . . ?
C153 C158 H158 118.3 . . ?
C157 C158 C153 123.4(6) . . ?
C157 C158 H158 118.3 . . ?
C155 C159 H15I 109.5 . . ?
C155 C159 H15J 109.5 . . ?
C155 C159 H15K 109.5 . . ?
H15I C159 H15J 109.5 . . ?
H15I C159 H15K 109.5 . . ?
H15J C159 H15K 109.5 . . ?
C157 C160 H16E 109.5 . . ?
C157 C160 H16F 109.5 . . ?
C157 C160 H16G 109.5 . . ?
H16E C160 H16F 109.5 . . ?
H16E C160 H16G 109.5 . . ?
H16F C160 H16G 109.5 . . ?
C162 C161 B1 121.6(4) . . ?
C162 C161 C166 114.5(4) . . ?
C166 C161 B1 123.8(4) . . ?
C161 C162 H162 118.2 . . ?
C163 C162 C161 123.7(4) . . ?
C163 C162 H162 118.2 . . ?
C162 C163 C167 120.7(4) . . ?
C164 C163 C162 118.7(5) . . ?
C164 C163 C167 120.6(4) . . ?
C163 C164 H164 119.7 . . ?
C163 C164 C165 120.5(5) . . ?
C165 C164 H164 119.7 . . ?
C164 C165 C166 118.9(4) . . ?
C164 C165 C168 121.4(5) . . ?
C166 C165 C168 119.6(5) . . ?
C161 C166 H166 118.3 . . ?
C165 C166 C161 123.5(5) . . ?
C165 C166 H166 118.3 . . ?
C163 C167 H16H 109.5 . . ?
C163 C167 H16I 109.5 . . ?
C163 C167 H16J 109.5 . . ?
H16H C167 H16I 109.5 . . ?
H16H C167 H16J 109.5 . . ?
H16I C167 H16J 109.5 . . ?
C165 C168 H16K 109.5 . . ?
C165 C168 H16L 109.5 . . ?
C165 C168 H16M 109.5 . . ?
H16K C168 H16L 109.5 . . ?
H16K C168 H16M 109.5 . . ?
H16L C168 H16M 109.5 . . ?
C170 C169 B1 123.6(4) . . ?
C170 C169 C174 115.0(4) . . ?
C174 C169 B1 121.3(4) . . ?
C169 C170 H170 118.3 . . ?
C171 C170 C169 123.4(5) . . ?
C171 C170 H170 118.3 . . ?
C170 C171 C175 121.1(5) . . ?
C172 C171 C170 118.7(5) . . ?
C172 C171 C175 120.3(5) . . ?
C171 C172 H172 119.5 . . ?
C173 C172 C171 120.9(5) . . ?
C173 C172 H172 119.5 . . ?
C172 C173 C176 120.5(5) . . ?
C174 C173 C172 118.4(5) . . ?
C174 C173 C176 121.1(5) . . ?
C169 C174 H174 118.3 . . ?
C173 C174 C169 123.5(5) . . ?
C173 C174 H174 118.3 . . ?
C171 C175 H17E 109.5 . . ?
C171 C175 H17F 109.5 . . ?
C171 C175 H17G 109.5 . . ?
H17E C175 H17F 109.5 . . ?
H17E C175 H17G 109.5 . . ?
H17F C175 H17G 109.5 . . ?
C173 C176 H17H 109.5 . . ?
C173 C176 H17I 109.5 . . ?
C173 C176 H17J 109.5 . . ?
H17H C176 H17I 109.5 . . ?
H17H C176 H17J 109.5 . . ?
H17I C176 H17J 109.5 . . ?
C177 B4 C185 111.7(4) . . ?
C177 B4 C193 108.3(4) . . ?
C185 B4 C193 109.6(4) . . ?
C201 B4 C177 108.6(4) . . ?
C201 B4 C185 109.8(4) . . ?
C201 B4 C193 108.8(4) . . ?
C178 C177 B4 121.8(4) . . ?
C178 C177 C182 115.0(4) . . ?
C182 C177 B4 122.7(4) . . ?
C177 C178 H178 117.9 . . ?
C177 C178 C179 124.2(4) . . ?
C179 C178 H178 117.9 . . ?
C178 C179 C183 121.9(5) . . ?
C180 C179 C178 117.7(5) . . ?
C180 C179 C183 120.5(5) . . ?
C179 C180 H180 119.4 . . ?
C181 C180 C179 121.2(5) . . ?
C181 C180 H180 119.4 . . ?
C180 C181 C182 119.1(5) . . ?
C180 C181 C184 120.2(5) . . ?
C182 C181 C184 120.7(5) . . ?
C177 C182 C181 122.8(5) . . ?
C177 C182 H182 118.6 . . ?
C181 C182 H182 118.6 . . ?
C179 C183 H18E 109.5 . . ?
C179 C183 H18F 109.5 . . ?
C179 C183 H18G 109.5 . . ?
H18E C183 H18F 109.5 . . ?
H18E C183 H18G 109.5 . . ?
H18F C183 H18G 109.5 . . ?
C181 C184 H18H 109.5 . . ?
C181 C184 H18I 109.5 . . ?
C181 C184 H18J 109.5 . . ?
H18H C184 H18I 109.5 . . ?
H18H C184 H18J 109.5 . . ?
H18I C184 H18J 109.5 . . ?
C186 C185 B4 121.0(4) . . ?
C190 C185 B4 124.9(4) . . ?
C190 C185 C186 114.2(4) . . ?
C185 C186 H186 117.9 . . ?
C187 C186 C185 124.1(4) . . ?
C187 C186 H186 117.9 . . ?
C186 C187 C191 120.3(4) . . ?
C188 C187 C186 118.6(4) . . ?
C188 C187 C191 121.1(4) . . ?
C187 C188 H188 119.9 . . ?
C187 C188 C189 120.3(4) . . ?
C189 C188 H188 119.9 . . ?
C188 C189 C190 119.6(4) . . ?
C188 C189 C192 119.8(4) . . ?
C190 C189 C192 120.6(4) . . ?
C185 C190 H190 118.4 . . ?
C189 C190 C185 123.1(4) . . ?
C189 C190 H190 118.4 . . ?
C187 C191 H19E 109.5 . . ?
C187 C191 H19F 109.5 . . ?
C187 C191 H19G 109.5 . . ?
H19E C191 H19F 109.5 . . ?
H19E C191 H19G 109.5 . . ?
H19F C191 H19G 109.5 . . ?
C189 C192 H19H 109.5 . . ?
C189 C192 H19I 109.5 . . ?
C189 C192 H19J 109.5 . . ?
H19H C192 H19I 109.5 . . ?
H19H C192 H19J 109.5 . . ?
H19I C192 H19J 109.5 . . ?
C194 C193 B4 121.0(4) . . ?
C194 C193 C198 114.6(4) . . ?
C198 C193 B4 124.2(4) . . ?
C193 C194 H194 118.3 . . ?
C193 C194 C195 123.3(4) . . ?
C195 C194 H194 118.3 . . ?
C194 C195 C199 120.3(5) . . ?
C196 C195 C194 118.3(5) . . ?
C196 C195 C199 121.3(5) . . ?
C195 C196 H196 119.4 . . ?
C197 C196 C195 121.3(5) . . ?
C197 C196 H196 119.4 . . ?
C196 C197 C198 118.8(4) . . ?
C196 C197 C200 120.9(4) . . ?
C198 C197 C200 120.3(4) . . ?
C193 C198 H198 118.2 . . ?
C197 C198 C193 123.7(4) . . ?
C197 C198 H198 118.2 . . ?
C195 C199 H19K 109.5 . . ?
C195 C199 H19L 109.5 . . ?
C195 C199 H19M 109.5 . . ?
H19K C199 H19L 109.5 . . ?
H19K C199 H19M 109.5 . . ?
H19L C199 H19M 109.5 . . ?
C197 C200 H20E 109.5 . . ?
C197 C200 H20F 109.5 . . ?
C197 C200 H20G 109.5 . . ?
H20E C200 H20F 109.5 . . ?
H20E C200 H20G 109.5 . . ?
H20F C200 H20G 109.5 . . ?
C202 C201 B4 123.2(4) . . ?
C206 C201 B4 121.7(4) . . ?
C206 C201 C202 114.9(4) . . ?
C201 C202 H202 118.3 . . ?
C203 C202 C201 123.5(5) . . ?
C203 C202 H202 118.3 . . ?
C202 C203 C204 118.3(5) . . ?
C202 C203 C207 121.1(5) . . ?
C204 C203 C207 120.6(5) . . ?
C203 C204 H204 119.4 . . ?
C205 C204 C203 121.1(4) . . ?
C205 C204 H204 119.4 . . ?
C204 C205 C208 120.5(4) . . ?
C206 C205 C204 117.9(5) . . ?
C206 C205 C208 121.6(5) . . ?
C201 C206 H206 117.9 . . ?
C205 C206 C201 124.1(5) . . ?
C205 C206 H206 117.9 . . ?
C203 C207 H20H 109.5 . . ?
C203 C207 H20I 109.5 . . ?
C203 C207 H20J 109.5 . . ?
H20H C207 H20I 109.5 . . ?
H20H C207 H20J 109.5 . . ?
H20I C207 H20J 109.5 . . ?
C205 C208 H20K 109.5 . . ?
C205 C208 H20L 109.5 . . ?
C205 C208 H20M 109.5 . . ?
H20K C208 H20L 109.5 . . ?
H20K C208 H20M 109.5 . . ?
H20L C208 H20M 109.5 . . ?
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
Sr1 H1 2.429(17) . ?
Sr1 H2 2.435(17) . ?
Sr1 Sr2 4.4248(6) . ?
Sr1 Sr3 4.5701(6) . ?
Sr1 O1 2.600(4) . ?
Sr1 N1 2.851(5) . ?
Sr1 N2 2.832(4) . ?
Sr1 N3 2.692(5) . ?
Sr1 N4 2.773(4) . ?
Sr2 H1 2.434(17) . ?
Sr2 H3 2.436(18) . ?
Sr2 H4 2.449(18) . ?
Sr2 I4 3.198(13) . ?
Sr2 Sr3 3.9555(6) . ?
Sr2 N5 2.865(5) . ?
Sr2 N6 2.768(6) . ?
Sr2 N8 2.819(5) . ?
Sr2 N7A 3.03(2) . ?
Sr2 C17A 2.83(3) . ?
Sr2 N7B 2.724(9) . ?
I4 Sr3 3.261(13) . ?
Sr3 H2 2.433(16) . ?
Sr3 H3 2.435(17) . ?
Sr3 H4 2.458(18) . ?
Sr3 N9 2.810(5) . ?
Sr3 N10 2.798(5) . ?
Sr3 N11 2.825(5) . ?
Sr3 N12 2.820(5) . ?
O1 C37 1.469(6) . ?
O1 C40 1.437(7) . ?
N1 C1 1.555(9) . ?
N1 C8 1.415(8) . ?
N1 C9 1.461(7) . ?
N2 C2 1.426(8) . ?
N2 C3 1.517(9) . ?
N2 C10 1.448(7) . ?
N3 C4 1.459(8) . ?
N3 C5 1.524(9) . ?
N3 C11 1.482(7) . ?
N4 C6 1.442(8) . ?
N4 C7 1.578(9) . ?
N4 C12 1.458(6) . ?
N5 C13 1.392(10) . ?
N5 C20 1.638(10) . ?
N5 C21 1.470(7) . ?
N6 C14 1.653(11) . ?
N6 C15 1.369(9) . ?
N6 C22 1.481(8) . ?
N8 C18A 1.505(15) . ?
N8 C19A 1.469(15) . ?
N8 C18B 1.710(11) . ?
N8 C19B 1.421(9) . ?
N8 C24A 1.523(18) . ?
N8 C24B 1.484(10) . ?
N9 C25 1.518(11) . ?
N9 C32 1.424(9) . ?
N9 C33 1.458(9) . ?
N10 C26 1.394(10) . ?
N10 C27 1.527(10) . ?
N10 C34 1.459(8) . ?
N11 C28 1.430(8) . ?
N11 C29 1.522(9) . ?
N11 C35 1.462(8) . ?
N12 C30 1.430(10) . ?
N12 C31 1.502(10) . ?
N12 C36 1.470(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.425(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.409(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.451(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.443(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.390(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.400(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 N7A 1.270(14) . ?
C16 N7B 1.709(11) . ?
N7A C17A 1.411(16) . ?
N7A C23A 1.550(17) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.516(18) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20 1.500(15) . ?
N7B C17B 1.387(11) . ?
N7B C23B 1.469(10) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.470(11) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20 1.402(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.372(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.396(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.415(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.372(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.503(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.505(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.511(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
B1 C145 1.661(7) . ?
B1 C153 1.650(7) . ?
B1 C161 1.665(7) . ?
B1 C169 1.633(7) . ?
C41 C42 1.406(6) . ?
C41 C46 1.398(6) . ?
C41 B3 1.646(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(6) . ?
C43 C44 1.385(6) . ?
C43 C47 1.512(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(7) . ?
C45 C46 1.392(7) . ?
C45 C48 1.514(7) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.390(7) . ?
C49 C54 1.394(7) . ?
C49 B3 1.656(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(7) . ?
C51 C52 1.394(7) . ?
C51 C55 1.504(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(7) . ?
C53 C54 1.391(7) . ?
C53 C56 1.513(7) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.404(7) . ?
C57 C62 1.406(7) . ?
C57 B3 1.659(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(7) . ?
C59 C60 1.390(8) . ?
C59 C63 1.525(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(8) . ?
C61 C62 1.382(7) . ?
C61 C64 1.523(7) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.406(7) . ?
C65 C70 1.406(7) . ?
C65 B3 1.663(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.400(7) . ?
C67 C68 1.395(8) . ?
C67 C71 1.504(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(8) . ?
C69 C70 1.394(7) . ?
C69 C72 1.511(8) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
B2 C73 1.652(7) . ?
B2 C81 1.644(7) . ?
B2 C89 1.664(7) . ?
B2 C97 1.670(7) . ?
C73 C74 1.410(7) . ?
C73 C78 1.395(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.396(7) . ?
C75 C76 1.380(8) . ?
C75 C79 1.512(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.380(9) . ?
C77 C78 1.407(7) . ?
C77 C80 1.523(8) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.395(7) . ?
C81 C86 1.396(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.399(7) . ?
C83 C84 1.379(8) . ?
C83 C87 1.509(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.371(9) . ?
C85 C86 1.411(8) . ?
C85 C88 1.516(8) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.402(7) . ?
C89 C94 1.402(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.405(7) . ?
C91 C92 1.388(7) . ?
C91 C95 1.501(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(8) . ?
C93 C94 1.402(7) . ?
C93 C96 1.500(7) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.400(7) . ?
C97 C102 1.407(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.401(7) . ?
C99 C100 1.381(7) . ?
C99 C103 1.508(7) . ?
C100 H100 0.9500 . ?
C100 C101 1.389(7) . ?
C101 C102 1.384(7) . ?
C101 C104 1.522(7) . ?
C102 H102 0.9500 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
Sr4 H5 2.415(17) . ?
Sr4 H6 2.430(17) . ?
Sr4 Sr5 4.4609(6) . ?
Sr4 Sr6 4.4809(7) . ?
Sr4 O2 2.612(4) . ?
Sr4 N13 2.749(4) . ?
Sr4 N14 2.838(5) . ?
Sr4 N15 2.840(6) . ?
Sr4 N16 2.678(6) . ?
Sr4 C111 3.408(9) . ?
Sr5 H5 2.424(17) . ?
Sr5 H7 2.446(18) . ?
Sr5 I7 3.360(12) . ?
Sr5 H8 2.436(17) . ?
Sr5 Sr6 3.8791(6) . ?
Sr5 N17 2.825(4) . ?
Sr5 N18 2.737(4) . ?
Sr5 N19 2.754(4) . ?
Sr5 N20 2.806(4) . ?
I7 Sr6 3.157(12) . ?
Sr6 H6 2.434(17) . ?
Sr6 H7 2.440(18) . ?
Sr6 H8 2.436(18) . ?
Sr6 N21 2.844(4) . ?
Sr6 N22 2.790(4) . ?
Sr6 N23 2.870(4) . ?
Sr6 N24 2.715(5) . ?
O2 C141 1.407(7) . ?
O2 C144 1.454(8) . ?
N13 C105 1.410(8) . ?
N13 C112 1.559(10) . ?
N13 C113 1.459(8) . ?
N14 C106 1.503(10) . ?
N14 C107 1.447(11) . ?
N14 C114 1.464(10) . ?
N15 C108 1.498(14) . ?
N15 C109 1.359(14) . ?
N15 C115 1.480(9) . ?
N16 C110 1.559(12) . ?
N16 C111 1.377(10) . ?
N16 C116 1.471(9) . ?
N17 C117 1.435(8) . ?
N17 C124 1.505(8) . ?
N17 C125 1.453(7) . ?
N18 C118 1.518(8) . ?
N18 C119 1.460(7) . ?
N18 C128 1.478(7) . ?
N19 C120 1.476(7) . ?
N19 C121 1.486(7) . ?
N19 C127 1.455(7) . ?
N20 C122 1.473(8) . ?
N20 C123 1.449(7) . ?
N20 C126 1.490(7) . ?
N21 C129 1.468(7) . ?
N21 C136 1.460(9) . ?
N21 C137 1.448(7) . ?
N22 C130 1.475(8) . ?
N22 C131 1.454(7) . ?
N22 C138 1.462(8) . ?
N23 C132 1.503(9) . ?
N23 C133 1.435(9) . ?
N23 C139 1.437(8) . ?
N24 C134 1.479(9) . ?
N24 C135 1.439(9) . ?
N24 C140 1.461(7) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C106 1.417(11) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 C108 1.380(14) . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C109 C110 1.417(16) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C111 C112 1.403(12) . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C117 H11V 0.9900 . ?
C117 H11W 0.9900 . ?
C117 C118 1.470(9) . ?
C118 H11X 0.9900 . ?
C118 H11Y 0.9900 . ?
C119 H11Z 0.9900 . ?
C119 H19Z 0.9900 . ?
C119 C120 1.493(8) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C121 C122 1.479(9) . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 C124 1.449(9) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C126 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C127 H12V 0.9800 . ?
C128 H12W 0.9800 . ?
C128 H12X 0.9800 . ?
C128 H12Y 0.9800 . ?
C129 H12Z 0.9900 . ?
C129 H19Y 0.9900 . ?
C129 C130 1.399(10) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C131 C132 1.396(9) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C133 C134 1.407(11) . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C135 C136 1.394(11) . ?
C136 H13O 0.9900 . ?
C136 H13P 0.9900 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C137 H13S 0.9800 . ?
C138 H13T 0.9800 . ?
C138 H13U 0.9800 . ?
C138 H13V 0.9800 . ?
C139 H13W 0.9800 . ?
C139 H13X 0.9800 . ?
C139 H13Y 0.9800 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C141 H14F 0.9900 . ?
C141 H14G 0.9900 . ?
C141 C142 1.526(10) . ?
C142 H14H 0.9900 . ?
C142 H14I 0.9900 . ?
C142 C143 1.451(10) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C143 C144 1.457(9) . ?
C144 H14L 0.9900 . ?
C144 H14M 0.9900 . ?
C145 C146 1.398(6) . ?
C145 C150 1.409(6) . ?
C146 H146 0.9500 . ?
C146 C147 1.396(6) . ?
C147 C148 1.399(7) . ?
C147 C151 1.520(7) . ?
C148 H148 0.9500 . ?
C148 C149 1.386(7) . ?
C149 C150 1.389(7) . ?
C149 C152 1.519(7) . ?
C150 H150 0.9500 . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C153 C154 1.397(8) . ?
C153 C158 1.403(8) . ?
C154 H154 0.9500 . ?
C154 C155 1.408(9) . ?
C155 C156 1.366(13) . ?
C155 C159 1.525(11) . ?
C156 H156 0.9500 . ?
C156 C157 1.388(12) . ?
C157 C158 1.391(8) . ?
C157 C160 1.517(11) . ?
C158 H158 0.9500 . ?
C159 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C160 H16G 0.9800 . ?
C161 C162 1.407(7) . ?
C161 C166 1.413(6) . ?
C162 H162 0.9500 . ?
C162 C163 1.405(7) . ?
C163 C164 1.389(7) . ?
C163 C167 1.518(7) . ?
C164 H164 0.9500 . ?
C164 C165 1.393(7) . ?
C165 C166 1.401(7) . ?
C165 C168 1.506(7) . ?
C166 H166 0.9500 . ?
C167 H16H 0.9800 . ?
C167 H16I 0.9800 . ?
C167 H16J 0.9800 . ?
C168 H16K 0.9800 . ?
C168 H16L 0.9800 . ?
C168 H16M 0.9800 . ?
C169 C170 1.391(7) . ?
C169 C174 1.410(6) . ?
C170 H170 0.9500 . ?
C170 C171 1.388(7) . ?
C171 C172 1.387(7) . ?
C171 C175 1.512(7) . ?
C172 H172 0.9500 . ?
C172 C173 1.384(8) . ?
C173 C174 1.383(7) . ?
C173 C176 1.516(7) . ?
C174 H174 0.9500 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C175 H17G 0.9800 . ?
C176 H17H 0.9800 . ?
C176 H17I 0.9800 . ?
C176 H17J 0.9800 . ?
B4 C177 1.646(7) . ?
B4 C185 1.652(7) . ?
B4 C193 1.677(7) . ?
B4 C201 1.643(6) . ?
C177 C178 1.393(7) . ?
C177 C182 1.401(6) . ?
C178 H178 0.9500 . ?
C178 C179 1.398(7) . ?
C179 C180 1.392(7) . ?
C179 C183 1.504(7) . ?
C180 H180 0.9500 . ?
C180 C181 1.371(8) . ?
C181 C182 1.402(7) . ?
C181 C184 1.513(7) . ?
C182 H182 0.9500 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
C184 H18J 0.9800 . ?
C185 C186 1.415(6) . ?
C185 C190 1.406(6) . ?
C186 H186 0.9500 . ?
C186 C187 1.392(6) . ?
C187 C188 1.385(6) . ?
C187 C191 1.513(6) . ?
C188 H188 0.9500 . ?
C188 C189 1.387(6) . ?
C189 C190 1.396(7) . ?
C189 C192 1.511(6) . ?
C190 H190 0.9500 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C191 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C192 H19J 0.9800 . ?
C193 C194 1.402(6) . ?
C193 C198 1.411(6) . ?
C194 H194 0.9500 . ?
C194 C195 1.404(7) . ?
C195 C196 1.385(7) . ?
C195 C199 1.513(7) . ?
C196 H196 0.9500 . ?
C196 C197 1.375(7) . ?
C197 C198 1.388(6) . ?
C197 C200 1.516(7) . ?
C198 H198 0.9500 . ?
C199 H19K 0.9800 . ?
C199 H19L 0.9800 . ?
C199 H19M 0.9800 . ?
C200 H20E 0.9800 . ?
C200 H20F 0.9800 . ?
C200 H20G 0.9800 . ?
C201 C202 1.407(6) . ?
C201 C206 1.403(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.388(7) . ?
C203 C204 1.396(8) . ?
C203 C207 1.512(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.395(7) . ?
C205 C206 1.385(7) . ?
C205 C208 1.506(7) . ?
C206 H206 0.9500 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
C207 H20J 0.9800 . ?
C208 H20K 0.9800 . ?
C208 H20L 0.9800 . ?
C208 H20M 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O1 C37 C38 -136.1(4) . . . . ?
Sr1 O1 C40 C39 112.2(4) . . . . ?
Sr1 N1 C1 C2 -44.9(7) . . . . ?
Sr1 N1 C8 C7 -43.6(7) . . . . ?
Sr1 N2 C2 C1 -39.9(8) . . . . ?
Sr1 N2 C3 C4 -45.1(8) . . . . ?
Sr1 N3 C4 C3 -36.1(9) . . . . ?
Sr1 N3 C5 C6 -48.3(7) . . . . ?
Sr1 N4 C6 C5 -37.1(7) . . . . ?
Sr1 N4 C7 C8 -46.6(6) . . . . ?
Sr2 N5 C13 C14 -44.8(9) . . . . ?
Sr2 N5 C20 C19A -53.6(8) . . . . ?
Sr2 N5 C20 C19B -43.2(9) . . . . ?
Sr2 N6 C14 C13 -51.2(8) . . . . ?
Sr2 N6 C15 C16 -40.1(11) . . . . ?
Sr2 N8 C18A C17A -16.3(18) . . . . ?
Sr2 N8 C19A C20 -65.9(17) . . . . ?
Sr2 N8 C18B C17B -58.8(9) . . . . ?
Sr2 N8 C19B C20 -33.0(11) . . . . ?
Sr2 N7A C17A C18A 129(6) . . . . ?
Sr2 C17A C18A N8 16.1(17) . . . . ?
Sr2 N7B C17B C18B -53.9(9) . . . . ?
Sr3 N9 C25 C26 -40.3(11) . . . . ?
Sr3 N9 C32 C31 -34.5(12) . . . . ?
Sr3 N10 C26 C25 -32.2(12) . . . . ?
Sr3 N10 C27 C28 -40.6(10) . . . . ?
Sr3 N11 C28 C27 -30.8(11) . . . . ?
Sr3 N11 C29 C30 -47.2(8) . . . . ?
Sr3 N12 C30 C29 -35.6(9) . . . . ?
Sr3 N12 C31 C32 -42.1(10) . . . . ?
O1 C37 C38 C39 24.4(6) . . . . ?
N1 C1 C2 N2 60.2(9) . . . . ?
N2 C3 C4 N3 58.3(10) . . . . ?
N3 C5 C6 N4 62.0(9) . . . . ?
N4 C7 C8 N1 64.5(8) . . . . ?
N5 C13 C14 N6 68.0(10) . . . . ?
N6 C15 C16 N7A 70.3(19) . . . . ?
N6 C15 C16 N7B 63.7(11) . . . . ?
N8 C19A C20 N5 84.4(16) . . . . ?
N8 C19B C20 N5 54.0(12) . . . . ?
N9 C25 C26 N10 53.8(15) . . . . ?
N10 C27 C28 N11 51.2(13) . . . . ?
N11 C29 C30 N12 59.8(11) . . . . ?
N12 C31 C32 N9 55.1(14) . . . . ?
C1 N1 C8 C7 -161.9(6) . . . . ?
C2 N2 C3 C4 78.1(8) . . . . ?
C3 N2 C2 C1 -157.8(6) . . . . ?
C4 N3 C5 C6 77.0(8) . . . . ?
C5 N3 C4 C3 -156.6(7) . . . . ?
C6 N4 C7 C8 72.6(7) . . . . ?
C7 N4 C6 C5 -154.3(6) . . . . ?
C8 N1 C1 C2 75.9(8) . . . . ?
C9 N1 C1 C2 -164.8(6) . . . . ?
C9 N1 C8 C7 83.1(7) . . . . ?
C10 N2 C2 C1 85.5(7) . . . . ?
C10 N2 C3 C4 -163.3(7) . . . . ?
C11 N3 C4 C3 82.5(8) . . . . ?
C11 N3 C5 C6 -158.9(6) . . . . ?
C12 N4 C6 C5 86.5(7) . . . . ?
C12 N4 C7 C8 -165.9(6) . . . . ?
C13 N5 C20 C19A 67.0(9) . . . . ?
C13 N5 C20 C19B 77.3(10) . . . . ?
C14 N6 C15 C16 -157.5(8) . . . . ?
C15 N6 C14 C13 74.9(10) . . . . ?
C15 C16 N7A Sr2 -54.0(16) . . . . ?
C15 C16 N7A C17A 11(6) . . . . ?
C15 C16 N7A C23A -159.8(15) . . . . ?
C15 C16 N7B Sr2 -51.8(9) . . . . ?
C15 C16 N7B C17B 73.3(10) . . . . ?
C15 C16 N7B C23B -167.3(9) . . . . ?
C16 N7A C17A Sr2 -73(5) . . . . ?
C16 N7A C17A C18A 57(9) . . . . ?
C16 N7B C17B C18B -165.6(7) . . . . ?
N7A C17A C18A N8 -109(6) . . . . ?
C18A N8 C19A C20 178.4(15) . . . . ?
C19A N8 C18A C17A 96.8(18) . . . . ?
N7B C17B C18B N8 76.0(10) . . . . ?
C18B N8 C19B C20 -148.3(8) . . . . ?
C19B N8 C18B C17B 67.3(10) . . . . ?
C20 N5 C13 C14 -159.7(7) . . . . ?
C21 N5 C13 C14 84.5(8) . . . . ?
C21 N5 C20 C19A -173.7(8) . . . . ?
C21 N5 C20 C19B -163.3(8) . . . . ?
C22 N6 C14 C13 -160.5(7) . . . . ?
C22 N6 C15 C16 80.9(10) . . . . ?
C23A N7A C17A Sr2 98.6(16) . . . . ?
C23A N7A C17A C18A -132(5) . . . . ?
C24A N8 C18A C17A -134(2) . . . . ?
C24A N8 C19A C20 54(3) . . . . ?
C23B N7B C17B C18B 75.5(9) . . . . ?
C24B N8 C18B C17B -169.5(10) . . . . ?
C24B N8 C19B C20 89.4(11) . . . . ?
C25 N9 C32 C31 -152.6(9) . . . . ?
C26 N10 C27 C28 81.5(10) . . . . ?
C27 N10 C26 C25 -152.8(9) . . . . ?
C28 N11 C29 C30 77.9(9) . . . . ?
C29 N11 C28 C27 -152.2(9) . . . . ?
C30 N12 C31 C32 81.8(10) . . . . ?
C31 N12 C30 C29 -156.8(8) . . . . ?
C32 N9 C25 C26 82.0(11) . . . . ?
C33 N9 C25 C26 -157.8(9) . . . . ?
C33 N9 C32 C31 88.3(10) . . . . ?
C34 N10 C26 C25 89.1(10) . . . . ?
C34 N10 C27 C28 -158.4(8) . . . . ?
C35 N11 C28 C27 86.9(9) . . . . ?
C35 N11 C29 C30 -160.3(7) . . . . ?
C36 N12 C30 C29 85.4(9) . . . . ?
C36 N12 C31 C32 -158.4(9) . . . . ?
C37 O1 C40 C39 -24.1(6) . . . . ?
C37 C38 C39 C40 -37.7(6) . . . . ?
C38 C39 C40 O1 38.6(6) . . . . ?
C40 O1 C37 C38 -0.3(6) . . . . ?
B1 C145 C146 C147 174.7(4) . . . . ?
B1 C145 C150 C149 -173.2(4) . . . . ?
B1 C153 C154 C155 -173.6(5) . . . . ?
B1 C153 C158 C157 172.9(5) . . . . ?
B1 C161 C162 C163 -174.8(4) . . . . ?
B1 C161 C166 C165 176.9(4) . . . . ?
B1 C169 C170 C171 176.3(5) . . . . ?
B1 C169 C174 C173 -175.3(5) . . . . ?
C41 C42 C43 C44 -2.0(7) . . . . ?
C41 C42 C43 C47 178.5(4) . . . . ?
C42 C41 C46 C45 -1.0(7) . . . . ?
C42 C41 B3 C49 -154.3(4) . . . . ?
C42 C41 B3 C57 87.8(5) . . . . ?
C42 C41 B3 C65 -34.7(6) . . . . ?
C42 C43 C44 C45 1.2(7) . . . . ?
C43 C44 C45 C46 -0.3(7) . . . . ?
C43 C44 C45 C48 178.1(5) . . . . ?
C44 C45 C46 C41 0.3(8) . . . . ?
C46 C41 C42 C43 1.9(6) . . . . ?
C46 C41 B3 C49 31.7(6) . . . . ?
C46 C41 B3 C57 -86.2(5) . . . . ?
C46 C41 B3 C65 151.3(4) . . . . ?
C47 C43 C44 C45 -179.3(5) . . . . ?
C48 C45 C46 C41 -178.1(5) . . . . ?
C49 C50 C51 C52 -0.8(7) . . . . ?
C49 C50 C51 C55 -178.8(5) . . . . ?
C50 C49 C54 C53 1.8(7) . . . . ?
C50 C49 B3 C41 39.3(6) . . . . ?
C50 C49 B3 C57 158.1(4) . . . . ?
C50 C49 B3 C65 -83.8(5) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
C51 C52 C53 C54 1.2(7) . . . . ?
C51 C52 C53 C56 -176.0(4) . . . . ?
C52 C53 C54 C49 -2.3(7) . . . . ?
C54 C49 C50 C51 -0.3(7) . . . . ?
C54 C49 B3 C41 -150.9(4) . . . . ?
C54 C49 B3 C57 -32.1(6) . . . . ?
C54 C49 B3 C65 86.0(5) . . . . ?
C55 C51 C52 C53 178.3(5) . . . . ?
C56 C53 C54 C49 174.8(4) . . . . ?
C57 C58 C59 C60 1.9(7) . . . . ?
C57 C58 C59 C63 -177.0(5) . . . . ?
C58 C57 C62 C61 -0.6(7) . . . . ?
C58 C57 B3 C41 43.3(6) . . . . ?
C58 C57 B3 C49 -78.4(5) . . . . ?
C58 C57 B3 C65 166.6(4) . . . . ?
C58 C59 C60 C61 -0.9(7) . . . . ?
C59 C60 C61 C62 -0.7(7) . . . . ?
C59 C60 C61 C64 -179.8(5) . . . . ?
C60 C61 C62 C57 1.5(7) . . . . ?
C62 C57 C58 C59 -1.2(7) . . . . ?
C62 C57 B3 C41 -143.3(4) . . . . ?
C62 C57 B3 C49 95.1(5) . . . . ?
C62 C57 B3 C65 -19.9(6) . . . . ?
C63 C59 C60 C61 177.9(5) . . . . ?
C64 C61 C62 C57 -179.4(5) . . . . ?
C65 C66 C67 C68 -1.6(8) . . . . ?
C65 C66 C67 C71 179.1(5) . . . . ?
C66 C65 C70 C69 1.6(7) . . . . ?
C66 C65 B3 C41 73.0(6) . . . . ?
C66 C65 B3 C49 -163.6(4) . . . . ?
C66 C65 B3 C57 -48.1(6) . . . . ?
C66 C67 C68 C69 1.8(8) . . . . ?
C67 C68 C69 C70 -0.4(8) . . . . ?
C67 C68 C69 C72 178.6(5) . . . . ?
C68 C69 C70 C65 -1.4(8) . . . . ?
C70 C65 C66 C67 -0.1(7) . . . . ?
C70 C65 B3 C41 -109.7(5) . . . . ?
C70 C65 B3 C49 13.8(6) . . . . ?
C70 C65 B3 C57 129.2(5) . . . . ?
C71 C67 C68 C69 -178.8(5) . . . . ?
C72 C69 C70 C65 179.6(5) . . . . ?
B2 C73 C74 C75 -177.8(4) . . . . ?
B2 C73 C78 C77 178.0(4) . . . . ?
B2 C81 C82 C83 171.0(5) . . . . ?
B2 C81 C86 C85 -171.1(5) . . . . ?
B2 C89 C90 C91 -174.3(4) . . . . ?
B2 C89 C94 C93 174.7(4) . . . . ?
B2 C97 C98 C99 -175.0(4) . . . . ?
B2 C97 C102 C101 173.6(4) . . . . ?
C73 B2 C81 C82 -81.9(6) . . . . ?
C73 B2 C81 C86 90.2(5) . . . . ?
C73 B2 C89 C90 -24.7(6) . . . . ?
C73 B2 C89 C94 157.3(4) . . . . ?
C73 B2 C97 C98 -6.9(6) . . . . ?
C73 B2 C97 C102 179.3(4) . . . . ?
C73 C74 C75 C76 -1.3(7) . . . . ?
C73 C74 C75 C79 179.7(4) . . . . ?
C74 C73 C78 C77 -1.1(7) . . . . ?
C74 C75 C76 C77 1.1(8) . . . . ?
C75 C76 C77 C78 -1.0(8) . . . . ?
C75 C76 C77 C80 178.3(5) . . . . ?
C76 C77 C78 C73 1.0(8) . . . . ?
C78 C73 C74 C75 1.3(7) . . . . ?
C79 C75 C76 C77 -179.9(5) . . . . ?
C80 C77 C78 C73 -178.2(5) . . . . ?
C81 B2 C73 C74 -170.5(4) . . . . ?
C81 B2 C73 C78 10.5(6) . . . . ?
C81 B2 C89 C90 -144.3(4) . . . . ?
C81 B2 C89 C94 37.7(6) . . . . ?
C81 B2 C97 C98 110.8(5) . . . . ?
C81 B2 C97 C102 -63.1(5) . . . . ?
C81 C82 C83 C84 0.4(8) . . . . ?
C81 C82 C83 C87 -177.9(5) . . . . ?
C82 C81 C86 C85 1.5(8) . . . . ?
C82 C83 C84 C85 1.2(8) . . . . ?
C83 C84 C85 C86 -1.4(9) . . . . ?
C83 C84 C85 C88 177.8(6) . . . . ?
C84 C85 C86 C81 -0.1(9) . . . . ?
C86 C81 C82 C83 -1.7(7) . . . . ?
C87 C83 C84 C85 179.5(5) . . . . ?
C88 C85 C86 C81 -179.2(6) . . . . ?
C89 B2 C73 C74 68.0(6) . . . . ?
C89 B2 C73 C78 -111.0(5) . . . . ?
C89 B2 C81 C82 39.4(6) . . . . ?
C89 B2 C81 C86 -148.5(5) . . . . ?
C89 B2 C97 C98 -129.1(5) . . . . ?
C89 B2 C97 C102 57.0(6) . . . . ?
C89 C90 C91 C92 -1.8(7) . . . . ?
C89 C90 C91 C95 178.5(4) . . . . ?
C90 C89 C94 C93 -3.5(7) . . . . ?
C90 C91 C92 C93 -0.8(7) . . . . ?
C91 C92 C93 C94 1.1(7) . . . . ?
C91 C92 C93 C96 -179.0(5) . . . . ?
C92 C93 C94 C89 1.2(7) . . . . ?
C94 C89 C90 C91 3.8(7) . . . . ?
C95 C91 C92 C93 178.9(5) . . . . ?
C96 C93 C94 C89 -178.6(5) . . . . ?
C97 B2 C73 C74 -53.2(6) . . . . ?
C97 B2 C73 C78 127.8(5) . . . . ?
C97 B2 C81 C82 158.1(4) . . . . ?
C97 B2 C81 C86 -29.7(6) . . . . ?
C97 B2 C89 C90 98.0(5) . . . . ?
C97 B2 C89 C94 -80.0(5) . . . . ?
C97 C98 C99 C100 1.8(7) . . . . ?
C97 C98 C99 C103 -178.3(5) . . . . ?
C98 C97 C102 C101 -0.9(7) . . . . ?
C98 C99 C100 C101 -0.9(7) . . . . ?
C99 C100 C101 C102 -0.8(7) . . . . ?
C99 C100 C101 C104 179.0(5) . . . . ?
C100 C101 C102 C97 1.7(8) . . . . ?
C102 C97 C98 C99 -0.9(7) . . . . ?
C103 C99 C100 C101 179.2(5) . . . . ?
C104 C101 C102 C97 -178.0(5) . . . . ?
Sr4 O2 C141 C142 -156.4(5) . . . . ?
Sr4 O2 C144 C143 142.7(5) . . . . ?
Sr4 N13 C105 C106 33.3(11) . . . . ?
Sr4 N13 C112 C111 37.5(10) . . . . ?
Sr4 N14 C106 C105 38.9(10) . . . . ?
Sr4 N14 C107 C108 39.3(11) . . . . ?
Sr4 N15 C108 C107 40.8(12) . . . . ?
Sr4 N15 C109 C110 33.1(12) . . . . ?
Sr4 N16 C110 C109 40.7(12) . . . . ?
Sr4 N16 C111 C112 26.6(12) . . . . ?
Sr4 C111 C112 N13 -29.1(7) . . . . ?
Sr5 N17 C117 C118 -43.5(6) . . . . ?
Sr5 N17 C124 C123 -46.3(6) . . . . ?
Sr5 N18 C118 C117 -49.6(6) . . . . ?
Sr5 N18 C119 C120 -34.9(6) . . . . ?
Sr5 N19 C120 C119 -45.3(5) . . . . ?
Sr5 N19 C121 C122 -43.0(6) . . . . ?
Sr5 N20 C122 C121 -47.2(6) . . . . ?
Sr5 N20 C123 C124 -38.3(6) . . . . ?
Sr6 N21 C129 C130 -34.5(9) . . . . ?
Sr6 N21 C136 C135 -37.8(9) . . . . ?
Sr6 N22 C130 C129 -41.5(9) . . . . ?
Sr6 N22 C131 C132 -29.5(9) . . . . ?
Sr6 N23 C132 C131 -38.3(10) . . . . ?
Sr6 N23 C133 C134 -32.5(10) . . . . ?
Sr6 N24 C134 C133 -44.8(10) . . . . ?
Sr6 N24 C135 C136 -26.8(11) . . . . ?
O2 C141 C142 C143 9.9(9) . . . . ?
N13 C105 C106 N14 -51.6(13) . . . . ?
N14 C107 C108 N15 -56.9(15) . . . . ?
N15 C109 C110 N16 -52.4(15) . . . . ?
N16 C111 C112 N13 -48.6(15) . . . . ?
N17 C117 C118 N18 68.5(7) . . . . ?
N18 C119 C120 N19 56.6(7) . . . . ?
N19 C121 C122 N20 65.7(7) . . . . ?
N20 C123 C124 N17 59.0(7) . . . . ?
N21 C129 C130 N22 55.0(11) . . . . ?
N22 C131 C132 N23 48.5(12) . . . . ?
N23 C133 C134 N24 57.5(13) . . . . ?
N24 C135 C136 N21 46.7(13) . . . . ?
C105 N13 C112 C111 -86.6(10) . . . . ?
C106 N14 C107 C108 157.4(9) . . . . ?
C107 N14 C106 C105 -83.0(10) . . . . ?
C108 N15 C109 C110 154.0(10) . . . . ?
C109 N15 C108 C107 -82.3(12) . . . . ?
C110 N16 C111 Sr4 122.8(8) . . . . ?
C110 N16 C111 C112 149.3(11) . . . . ?
C111 N16 C110 C109 -82.4(13) . . . . ?
C112 N13 C105 C106 149.4(8) . . . . ?
C113 N13 C105 C106 -92.1(9) . . . . ?
C113 N13 C112 C111 153.1(9) . . . . ?
C114 N14 C106 C105 157.4(9) . . . . ?
C114 N14 C107 C108 -85.3(12) . . . . ?
C115 N15 C108 C107 158.0(11) . . . . ?
C115 N15 C109 C110 -90.9(11) . . . . ?
C116 N16 C110 C109 156.7(10) . . . . ?
C116 N16 C111 Sr4 -116.9(7) . . . . ?
C116 N16 C111 C112 -90.4(11) . . . . ?
C117 N17 C124 C123 73.1(7) . . . . ?
C118 N18 C119 C120 -154.8(5) . . . . ?
C119 N18 C118 C117 74.6(6) . . . . ?
C120 N19 C121 C122 -162.6(5) . . . . ?
C121 N19 C120 C119 74.3(6) . . . . ?
C122 N20 C123 C124 -158.9(5) . . . . ?
C123 N20 C122 C121 77.5(6) . . . . ?
C124 N17 C117 C118 -164.6(5) . . . . ?
C125 N17 C117 C118 78.2(6) . . . . ?
C125 N17 C124 C123 -166.6(5) . . . . ?
C126 N20 C122 C121 -163.9(5) . . . . ?
C126 N20 C123 C124 83.0(7) . . . . ?
C127 N19 C120 C119 -165.1(5) . . . . ?
C127 N19 C121 C122 78.5(6) . . . . ?
C128 N18 C118 C117 -161.0(5) . . . . ?
C128 N18 C119 C120 83.1(6) . . . . ?
C129 N21 C136 C135 82.4(9) . . . . ?
C130 N22 C131 C132 -153.8(8) . . . . ?
C131 N22 C130 C129 85.4(8) . . . . ?
C132 N23 C133 C134 -151.9(8) . . . . ?
C133 N23 C132 C131 79.8(9) . . . . ?
C134 N24 C135 C136 -150.7(8) . . . . ?
C135 N24 C134 C133 83.2(10) . . . . ?
C136 N21 C129 C130 -153.1(8) . . . . ?
C137 N21 C129 C130 88.8(8) . . . . ?
C137 N21 C136 C135 -156.1(8) . . . . ?
C138 N22 C130 C129 -156.4(7) . . . . ?
C138 N22 C131 C132 89.5(8) . . . . ?
C139 N23 C132 C131 -158.3(8) . . . . ?
C139 N23 C133 C134 91.4(9) . . . . ?
C140 N24 C134 C133 -152.9(8) . . . . ?
C140 N24 C135 C136 88.7(9) . . . . ?
C141 O2 C144 C143 -25.0(8) . . . . ?
C141 C142 C143 C144 -24.7(9) . . . . ?
C142 C143 C144 O2 30.5(8) . . . . ?
C144 O2 C141 C142 9.2(8) . . . . ?
B3 C41 C42 C43 -172.4(4) . . . . ?
B3 C41 C46 C45 173.3(5) . . . . ?
B3 C49 C50 C51 170.0(4) . . . . ?
B3 C49 C54 C53 -168.6(4) . . . . ?
B3 C57 C58 C59 172.8(4) . . . . ?
B3 C57 C62 C61 -174.4(4) . . . . ?
B3 C65 C66 C67 177.5(5) . . . . ?
B3 C65 C70 C69 -175.9(5) . . . . ?
C145 B1 C153 C154 -134.0(5) . . . . ?
C145 B1 C153 C158 48.9(6) . . . . ?
C145 B1 C161 C162 70.5(5) . . . . ?
C145 B1 C161 C166 -108.4(5) . . . . ?
C145 B1 C169 C170 15.8(6) . . . . ?
C145 B1 C169 C174 -167.6(4) . . . . ?
C145 C146 C147 C148 -1.1(7) . . . . ?
C145 C146 C147 C151 179.9(5) . . . . ?
C146 C145 C150 C149 1.0(7) . . . . ?
C146 C147 C148 C149 0.3(7) . . . . ?
C147 C148 C149 C150 1.1(7) . . . . ?
C147 C148 C149 C152 -179.1(5) . . . . ?
C148 C149 C150 C145 -1.8(7) . . . . ?
C150 C145 C146 C147 0.4(7) . . . . ?
C151 C147 C148 C149 179.3(5) . . . . ?
C152 C149 C150 C145 178.4(4) . . . . ?
C153 B1 C145 C146 25.7(6) . . . . ?
C153 B1 C145 C150 -160.6(4) . . . . ?
C153 B1 C161 C162 -167.8(4) . . . . ?
C153 B1 C161 C166 13.3(6) . . . . ?
C153 B1 C169 C170 -106.5(5) . . . . ?
C153 B1 C169 C174 70.1(6) . . . . ?
C153 C154 C155 C156 -1.4(10) . . . . ?
C153 C154 C155 C159 -178.9(6) . . . . ?
C154 C153 C158 C157 -4.4(8) . . . . ?
C154 C155 C156 C157 -0.4(10) . . . . ?
C155 C156 C157 C158 -0.2(9) . . . . ?
C155 C156 C157 C160 177.5(6) . . . . ?
C156 C157 C158 C153 2.8(8) . . . . ?
C158 C153 C154 C155 3.7(8) . . . . ?
C159 C155 C156 C157 177.0(6) . . . . ?
C160 C157 C158 C153 -175.0(5) . . . . ?
C161 B1 C145 C146 145.4(4) . . . . ?
C161 B1 C145 C150 -40.8(6) . . . . ?
C161 B1 C153 C154 104.8(5) . . . . ?
C161 B1 C153 C158 -72.3(5) . . . . ?
C161 B1 C169 C170 135.4(5) . . . . ?
C161 B1 C169 C174 -47.9(6) . . . . ?
C161 C162 C163 C164 -3.7(7) . . . . ?
C161 C162 C163 C167 174.8(5) . . . . ?
C162 C161 C166 C165 -2.1(7) . . . . ?
C162 C163 C164 C165 0.8(7) . . . . ?
C163 C164 C165 C166 1.2(7) . . . . ?
C163 C164 C165 C168 179.4(5) . . . . ?
C164 C165 C166 C161 -0.5(7) . . . . ?
C166 C161 C162 C163 4.2(7) . . . . ?
C167 C163 C164 C165 -177.7(5) . . . . ?
C168 C165 C166 C161 -178.8(5) . . . . ?
C169 B1 C145 C146 -96.5(5) . . . . ?
C169 B1 C145 C150 77.3(5) . . . . ?
C169 B1 C153 C154 -13.3(7) . . . . ?
C169 B1 C153 C158 169.7(4) . . . . ?
C169 B1 C161 C162 -47.9(6) . . . . ?
C169 B1 C161 C166 133.2(4) . . . . ?
C169 C170 C171 C172 -0.6(8) . . . . ?
C169 C170 C171 C175 178.3(5) . . . . ?
C170 C169 C174 C173 1.6(7) . . . . ?
C170 C171 C172 C173 0.8(9) . . . . ?
C171 C172 C173 C174 0.2(8) . . . . ?
C171 C172 C173 C176 179.9(5) . . . . ?
C172 C173 C174 C169 -1.4(8) . . . . ?
C174 C169 C170 C171 -0.6(7) . . . . ?
C175 C171 C172 C173 -178.1(6) . . . . ?
C176 C173 C174 C169 178.9(5) . . . . ?
B4 C177 C178 C179 172.4(4) . . . . ?
B4 C177 C182 C181 -171.8(4) . . . . ?
B4 C185 C186 C187 177.2(4) . . . . ?
B4 C185 C190 C189 -178.8(4) . . . . ?
B4 C193 C194 C195 -173.8(5) . . . . ?
B4 C193 C198 C197 173.6(4) . . . . ?
B4 C201 C202 C203 174.4(5) . . . . ?
B4 C201 C206 C205 -172.6(4) . . . . ?
C177 B4 C185 C186 52.4(5) . . . . ?
C177 B4 C185 C190 -127.4(5) . . . . ?
C177 B4 C193 C194 83.3(5) . . . . ?
C177 B4 C193 C198 -91.4(5) . . . . ?
C177 B4 C201 C202 11.7(6) . . . . ?
C177 B4 C201 C206 -172.9(4) . . . . ?
C177 C178 C179 C180 0.5(7) . . . . ?
C177 C178 C179 C183 -179.1(5) . . . . ?
C178 C177 C182 C181 0.4(7) . . . . ?
C178 C179 C180 C181 -1.8(7) . . . . ?
C179 C180 C181 C182 2.3(7) . . . . ?
C179 C180 C181 C184 -175.1(5) . . . . ?
C180 C181 C182 C177 -1.6(7) . . . . ?
C182 C177 C178 C179 0.2(7) . . . . ?
C183 C179 C180 C181 177.9(5) . . . . ?
C184 C181 C182 C177 175.7(5) . . . . ?
C185 B4 C177 C178 23.1(6) . . . . ?
C185 B4 C177 C182 -165.3(4) . . . . ?
C185 B4 C193 C194 -154.6(4) . . . . ?
C185 B4 C193 C198 30.7(6) . . . . ?
C185 B4 C201 C202 -110.7(5) . . . . ?
C185 B4 C201 C206 64.7(6) . . . . ?
C185 C186 C187 C188 2.5(7) . . . . ?
C185 C186 C187 C191 -177.3(4) . . . . ?
C186 C185 C190 C189 1.4(7) . . . . ?
C186 C187 C188 C189 -0.2(7) . . . . ?
C187 C188 C189 C190 -1.3(7) . . . . ?
C187 C188 C189 C192 -179.9(5) . . . . ?
C188 C189 C190 C185 0.6(7) . . . . ?
C190 C185 C186 C187 -3.0(6) . . . . ?
C191 C187 C188 C189 179.6(4) . . . . ?
C192 C189 C190 C185 179.3(4) . . . . ?
C193 B4 C177 C178 143.9(4) . . . . ?
C193 B4 C177 C182 -44.5(5) . . . . ?
C193 B4 C185 C186 -67.7(5) . . . . ?
C193 B4 C185 C190 112.5(5) . . . . ?
C193 B4 C201 C202 129.5(5) . . . . ?
C193 B4 C201 C206 -55.2(6) . . . . ?
C193 C194 C195 C196 -0.6(9) . . . . ?
C193 C194 C195 C199 -179.2(6) . . . . ?
C194 C193 C198 C197 -1.4(7) . . . . ?
C194 C195 C196 C197 -0.2(9) . . . . ?
C195 C196 C197 C198 0.2(8) . . . . ?
C195 C196 C197 C200 179.0(5) . . . . ?
C196 C197 C198 C193 0.7(7) . . . . ?
C198 C193 C194 C195 1.4(8) . . . . ?
C199 C195 C196 C197 178.3(6) . . . . ?
C200 C197 C198 C193 -178.1(4) . . . . ?
C201 B4 C177 C178 -98.1(5) . . . . ?
C201 B4 C177 C182 73.5(5) . . . . ?
C201 B4 C185 C186 172.9(4) . . . . ?
C201 B4 C185 C190 -6.9(6) . . . . ?
C201 B4 C193 C194 -34.6(6) . . . . ?
C201 B4 C193 C198 150.7(4) . . . . ?
C201 C202 C203 C204 -2.3(8) . . . . ?
C201 C202 C203 C207 178.6(5) . . . . ?
C202 C201 C206 C205 3.1(7) . . . . ?
C202 C203 C204 C205 4.2(8) . . . . ?
C203 C204 C205 C206 -2.5(7) . . . . ?
C203 C204 C205 C208 178.4(5) . . . . ?
C204 C205 C206 C201 -1.3(8) . . . . ?
C206 C201 C202 C203 -1.2(7) . . . . ?
C207 C203 C204 C205 -176.7(5) . . . . ?
C208 C205 C206 C201 177.9(5) . . . . ?
