# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 2078068'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_audit_contact_author            'J. Richter'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H35 N4 Sr, C32 H36 B, 3(C5 H10 O1)'
_chemical_formula_sum            'C66 H101 B N4 O3 Sr'
_chemical_formula_weight         1096.93
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4069(3)
_cell_length_b                   13.0169(3)
_cell_length_c                   19.7043(4)
_cell_angle_alpha                76.2476(16)
_cell_angle_beta                 89.8441(17)
_cell_angle_gamma                86.8028(16)
_cell_volume                     3086.01(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    74685
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.5791
_exptl_absorpt_correction_T_min  0.1072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36052
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.446
_diffrn_reflns_theta_min         3.501
_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 0.977
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
 7220 frames, detector distance = 55 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_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10446
_reflns_number_total             11536
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.396
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11536
_refine_ls_number_restraints     708
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.1064
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64B-C0BA
 -2.4 with sigma of 0.02
 C53B-C52B
 1.5 with sigma of 0.02
 C52B-O1B
 1.5 with sigma of 0.02
 O1B-C56B
 1.5 with sigma of 0.02
 C56B-C55B
 1.5 with sigma of 0.02
 O1A-C53B
 1.45 with sigma of 0.02
 C54B-C55B
 1.45 with sigma of 0.02
 O1B-C53B
 -2.4 with sigma of 0.02
 O1B-C54B
 -2.4 with sigma of 0.02
 O1B-C55B
 -2.4 with sigma of 0.02
 C52A-C53A
 1.5 with sigma of 0.02
 C53A-C54A
 1.5 with sigma of 0.02
 C54A-C55A
 1.5 with sigma of 0.02
 C55A-C56A
 1.5 with sigma of 0.02
 O1A-C52A
 1.45 with sigma of 0.02
 C54B-C56A
 1.45 with sigma of 0.02
 C54A-C52A
 -2.4 with sigma of 0.02
 C54A-O1A
 -2.4 with sigma of 0.02
 C54A-C56A
 -2.4 with sigma of 0.02
 C53A-C55A
 -2.4 with sigma of 0.02
 C53A-C56A
 -2.4 with sigma of 0.02
 C53A-O1A
 -2.4 with sigma of 0.02
 O3A-C66A
 1.45 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(O1B)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=
 Sof(C54B)=Sof(H54C)=Sof(H54D)=Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=
 Sof(H56C)=Sof(H56D)=1-FVAR(1)
 Sof(O1A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=
 Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C56A)=
 Sof(H56A)=Sof(H56B)=FVAR(1)
 Sof(O2B)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58C)=Sof(H58D)=
 Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=
 Sof(H61C)=Sof(H61D)=1-FVAR(2)
 Sof(O2A)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C58A)=Sof(H58A)=Sof(H58B)=
 Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=
 Sof(H61A)=Sof(H61B)=FVAR(2)
 Sof(O3B)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=
 Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(C65B)=Sof(H65C)=Sof(H65D)=Sof(C0BA)=
 Sof(H0BA)=Sof(H0BB)=1-FVAR(3)
 Sof(O3A)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(C66A)=
 Sof(H66A)=Sof(H66B)=FVAR(3)
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), C52A(H52A,H52B), C53A(H53A,H53B), C54A(H54A,H54B),
 C55A(H55A,H55B), C56A(H56A,H56B), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,
 H54D), C55B(H55C,H55D), C56B(H56C,H56D), C57A(H57A,H57B), C58A(H58A,H58B),
 C59A(H59A,H59B), C60A(H60A,H60B), C61A(H61A,H61B), C57B(H57C,H57D), C58B(H58C,
 H58D), C59B(H59C,H59D), C60B(H60C,H60D), C61B(H61C,H61D), C62A(H62A,H62B),
 C63A(H63A,H63B), C64A(H64A,H64B), C65A(H65A,H65B), C66A(H66A,H66B), C62B(H62C,
 H62D), C63B(H63C,H63D), C64B(H64C,H64D), C65B(H65C,H65D), C0BA(H0BA,H0BB)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23),
 C25(H25), C29(H29), C31(H31), C33(H33), C37(H37), C39(H39), C41(H41), C45(H45),
  C47(H47), C49(H49)
5.c X=CH2 refined with riding coordinates:
 C13(H13A,H13B)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.27022(2) 0.09946(2) 1.12616(2) 0.02285(19) Uani 1 1 d . U . . .
N1 N 0.2036(3) 0.1229(3) 1.24930(17) 0.0287(7) Uani 1 1 d . U . . .
N2 N 0.1421(3) 0.2751(3) 1.11080(18) 0.0274(7) Uani 1 1 d . U . . .
N3 N 0.4363(3) 0.1222(2) 1.20489(19) 0.0275(7) Uani 1 1 d . U . . .
N4 N 0.3739(3) 0.2717(3) 1.06592(17) 0.0238(6) Uani 1 1 d . U . . .
C1 C 0.1093(4) 0.1993(4) 1.2374(3) 0.0397(10) Uani 1 1 d . U . . .
H1A H 0.092612 0.220456 1.281527 0.048 Uiso 1 1 calc R . . . .
H1B H 0.046233 0.164005 1.224899 0.048 Uiso 1 1 calc R . . . .
C2 C 0.1261(4) 0.2980(4) 1.1803(3) 0.0378(10) Uani 1 1 d . U . . .
H2A H 0.062449 0.348094 1.178094 0.045 Uiso 1 1 calc R . . . .
H2B H 0.189878 0.332723 1.192380 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1928(3) 0.3642(3) 1.0618(2) 0.0332(9) Uani 1 1 d . U . . .
H3A H 0.156168 0.431906 1.066127 0.040 Uiso 1 1 calc R . . . .
H3B H 0.181512 0.357665 1.013326 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3120(3) 0.3677(3) 1.0749(2) 0.0281(8) Uani 1 1 d . U . . .
H4A H 0.339644 0.430476 1.042293 0.034 Uiso 1 1 calc R . . . .
H4B H 0.323329 0.375531 1.123092 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4824(3) 0.2634(3) 1.1017(2) 0.0292(8) Uani 1 1 d . U . . .
H5A H 0.514501 0.333287 1.088589 0.035 Uiso 1 1 calc R . . . .
H5B H 0.530706 0.212283 1.084365 0.035 Uiso 1 1 calc R . . . .
C6 C 0.4778(3) 0.2285(3) 1.1807(2) 0.0286(8) Uani 1 1 d . U . . .
H6A H 0.551071 0.228421 1.200485 0.034 Uiso 1 1 calc R . . . .
H6B H 0.430684 0.280175 1.198391 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3994(4) 0.1054(4) 1.2788(2) 0.0375(10) Uani 1 1 d . U . . .
H7A H 0.453880 0.131606 1.306234 0.045 Uiso 1 1 calc R . . . .
H7B H 0.395106 0.028471 1.298937 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2909(4) 0.1604(4) 1.2862(2) 0.0359(9) Uani 1 1 d . U . . .
H8A H 0.273142 0.148273 1.336374 0.043 Uiso 1 1 calc R . . . .
H8B H 0.295551 0.237673 1.267413 0.043 Uiso 1 1 calc R . . . .
C9 C 0.1700(5) 0.0200(4) 1.2913(3) 0.0439(12) Uani 1 1 d . U . . .
H9A H 0.148706 0.027498 1.337940 0.066 Uiso 1 1 calc GR . . . .
H9B H 0.230266 -0.033110 1.295615 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.108630 -0.002473 1.268321 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.0381(4) 0.2593(5) 1.0807(3) 0.0464(12) Uani 1 1 d . U . . .
H10A H -0.007395 0.325170 1.072600 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.001990 0.202869 1.113127 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.050146 0.239284 1.036259 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.3910(4) 0.2769(4) 0.9910(2) 0.0407(11) Uani 1 1 d . U . . .
H11A H 0.320897 0.283302 0.967027 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.431191 0.212364 0.985739 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.432084 0.338691 0.970360 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.5218(4) 0.0397(4) 1.2012(4) 0.0504(14) Uani 1 1 d . U . . .
H12A H 0.545744 0.048912 1.152789 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.493124 -0.030534 1.217394 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.583009 0.046062 1.230936 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.0591(5) -0.0400(5) 1.1200(4) 0.0566(14) Uani 1 1 d . U . . .
H13A H 0.042898 -0.068639 1.167634 0.068 Uiso 1 1 calc R . . . .
H13B H 0.005875 0.002491 1.089687 0.068 Uiso 1 1 calc R . . . .
C14 C 0.1546(5) -0.0590(5) 1.0961(4) 0.0571(13) Uani 1 1 d . U . . .
C15 C 0.1965(5) -0.0072(4) 1.0263(3) 0.0440(11) Uani 1 1 d . U . . .
H15 H 0.149436 0.031039 0.989953 0.053 Uiso 1 1 calc R . . . .
C16 C 0.3062(7) -0.0168(7) 1.0164(5) 0.082(2) Uani 1 1 d . U . . .
H16 H 0.328655 0.015443 0.970542 0.099 Uiso 1 1 calc R . . . .
C17 C 0.3843(6) -0.0619(6) 1.0584(5) 0.0735(18) Uani 1 1 d . U . . .
H17 H 0.458730 -0.055740 1.047766 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3437(7) -0.1224(5) 1.1229(5) 0.0763(19) Uani 1 1 d . U . . .
H18 H 0.394113 -0.164600 1.155536 0.092 Uiso 1 1 calc R . . . .
C19 C 0.2382(5) -0.1232(3) 1.1403(3) 0.0488(12) Uani 1 1 d . U . . .
H19 H 0.217997 -0.167882 1.183433 0.059 Uiso 1 1 calc R . . . .
C20 C 0.4107(3) 0.5644(3) 0.74634(17) 0.0159(6) Uani 1 1 d . U . . .
C21 C 0.4832(3) 0.5040(3) 0.79732(18) 0.0177(7) Uani 1 1 d . U . . .
H21 H 0.455071 0.466162 0.840373 0.021 Uiso 1 1 calc R . . . .
C22 C 0.5944(3) 0.4973(3) 0.7872(2) 0.0222(7) Uani 1 1 d . U . . .
C23 C 0.6367(3) 0.5560(3) 0.7250(2) 0.0250(8) Uani 1 1 d . U . . .
H23 H 0.712424 0.552739 0.717769 0.030 Uiso 1 1 calc R . . . .
C24 C 0.5693(3) 0.6188(3) 0.6740(2) 0.0235(7) Uani 1 1 d . U . . .
C25 C 0.4576(3) 0.6232(3) 0.68636(18) 0.0195(7) Uani 1 1 d . U . . .
H25 H 0.411875 0.668565 0.652051 0.023 Uiso 1 1 calc R . . . .
C26 C 0.6680(4) 0.4240(3) 0.8410(3) 0.0380(11) Uani 1 1 d . U . . .
H26A H 0.634407 0.412672 0.887106 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.737364 0.455927 0.842465 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.679809 0.355848 0.828366 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.6123(3) 0.6793(4) 0.6052(2) 0.0357(10) Uani 1 1 d . U . . .
H27A H 0.591377 0.754778 0.598413 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.582182 0.652910 0.567023 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.691184 0.669448 0.605355 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.2137(3) 0.5784(3) 0.68257(17) 0.0152(6) Uani 1 1 d . U . . .
C29 C 0.2566(3) 0.5376(3) 0.62798(19) 0.0216(7) Uani 1 1 d . U . . .
H29 H 0.328793 0.508170 0.632478 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1986(3) 0.5378(3) 0.56713(19) 0.0236(7) Uani 1 1 d . U . . .
C31 C 0.0925(3) 0.5791(3) 0.56079(19) 0.0230(8) Uani 1 1 d . U . . .
H31 H 0.051741 0.579068 0.520062 0.028 Uiso 1 1 calc R . . . .
C32 C 0.0455(3) 0.6203(3) 0.61315(19) 0.0212(7) Uani 1 1 d . U . . .
C33 C 0.1063(3) 0.6194(3) 0.67300(18) 0.0183(7) Uani 1 1 d . U . . .
H33 H 0.073520 0.647866 0.708700 0.022 Uiso 1 1 calc R . . . .
C34 C 0.2485(4) 0.4908(5) 0.5107(2) 0.0408(11) Uani 1 1 d . U . . .
H34A H 0.207896 0.517859 0.466943 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.246612 0.413467 0.524505 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.323614 0.510499 0.504013 0.061 Uiso 1 1 calc GR . . . .
C35 C -0.0702(3) 0.6654(4) 0.6055(2) 0.0376(10) Uani 1 1 d . U . . .
H35A H -0.071044 0.742870 0.590684 0.056 Uiso 1 1 calc GR . . . .
H35B H -0.106666 0.644687 0.650477 0.056 Uiso 1 1 calc GR . . . .
H35C H -0.107717 0.637939 0.570441 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.2370(3) 0.4545(3) 0.80465(16) 0.0151(6) Uani 1 1 d . U . . .
C37 C 0.2890(3) 0.3556(3) 0.80463(18) 0.0178(7) Uani 1 1 d . U . . .
H37 H 0.356848 0.354179 0.782291 0.021 Uiso 1 1 calc R . . . .
C38 C 0.2453(3) 0.2598(3) 0.8359(2) 0.0231(7) Uani 1 1 d . U . . .
C39 C 0.1448(3) 0.2611(3) 0.8681(2) 0.0242(8) Uani 1 1 d . U . . .
H39 H 0.114035 0.196294 0.889776 0.029 Uiso 1 1 calc R . . . .
C40 C 0.0898(3) 0.3571(3) 0.86848(18) 0.0212(7) Uani 1 1 d . U . . .
C41 C 0.1374(3) 0.4509(3) 0.83833(18) 0.0189(7) Uani 1 1 d . U . . .
H41 H 0.100581 0.515932 0.840700 0.023 Uiso 1 1 calc R . . . .
C42 C 0.3049(4) 0.1570(3) 0.8326(3) 0.0398(11) Uani 1 1 d . U . . .
H42A H 0.257265 0.098470 0.847787 0.060 Uiso 1 1 calc GR . . . .
H42B H 0.368609 0.145360 0.863393 0.060 Uiso 1 1 calc GR . . . .
H42C H 0.327672 0.160322 0.784512 0.060 Uiso 1 1 calc GR . . . .
C43 C -0.0233(3) 0.3601(4) 0.8979(2) 0.0332(9) Uani 1 1 d . U . . .
H43A H -0.043887 0.287628 0.918000 0.050 Uiso 1 1 calc GR . . . .
H43B H -0.074219 0.394644 0.860442 0.050 Uiso 1 1 calc GR . . . .
H43C H -0.024658 0.399933 0.934353 0.050 Uiso 1 1 calc GR . . . .
C44 C 0.2494(2) 0.6659(3) 0.79355(17) 0.0144(6) Uani 1 1 d . U . . .
C45 C 0.2588(3) 0.6533(3) 0.86612(18) 0.0162(6) Uani 1 1 d . U . . .
H45 H 0.277683 0.584676 0.894226 0.019 Uiso 1 1 calc R . . . .
C46 C 0.2420(3) 0.7365(3) 0.89895(19) 0.0201(7) Uani 1 1 d . U . . .
C47 C 0.2141(3) 0.8374(3) 0.8583(2) 0.0221(7) Uani 1 1 d . U . . .
H47 H 0.202841 0.894891 0.879963 0.026 Uiso 1 1 calc R . . . .
C48 C 0.2026(3) 0.8548(3) 0.7863(2) 0.0223(7) Uani 1 1 d . U . . .
C49 C 0.2215(3) 0.7691(3) 0.75499(18) 0.0184(7) Uani 1 1 d . U . . .
H49 H 0.215080 0.781680 0.705623 0.022 Uiso 1 1 calc R . . . .
C50 C 0.2520(3) 0.7177(3) 0.9780(2) 0.0278(8) Uani 1 1 d . U . . .
H50A H 0.213793 0.776112 0.993208 0.042 Uiso 1 1 calc GR . . . .
H50B H 0.328393 0.714082 0.991300 0.042 Uiso 1 1 calc GR . . . .
H50C H 0.220247 0.650883 1.000226 0.042 Uiso 1 1 calc GR . . . .
C51 C 0.1699(4) 0.9634(3) 0.7418(3) 0.0343(10) Uani 1 1 d . U . . .
H51A H 0.232555 0.994046 0.715808 0.052 Uiso 1 1 calc GR . . . .
H51B H 0.143016 1.009137 0.771780 0.052 Uiso 1 1 calc GR . . . .
H51C H 0.112920 0.957414 0.708791 0.052 Uiso 1 1 calc GR . . . .
B1 B 0.2783(3) 0.5668(3) 0.75730(18) 0.0138(7) Uani 1 1 d . U . . .
O1A O 0.3797(6) -0.1609(6) 1.3561(4) 0.046(2) Uani 0.452(8) 1 d D U P A 1
C52A C 0.4585(10) -0.1637(11) 1.4098(6) 0.054(3) Uani 0.452(8) 1 d D U P A 1
H52A H 0.435986 -0.211213 1.453950 0.064 Uiso 0.452(8) 1 calc R . P A 1
H52B H 0.463053 -0.091762 1.417808 0.064 Uiso 0.452(8) 1 calc R . P A 1
C53A C 0.5665(10) -0.2019(10) 1.3896(7) 0.040(3) Uani 0.452(8) 1 d D U P A 1
H53A H 0.617888 -0.207819 1.428913 0.048 Uiso 0.452(8) 1 calc R . P A 1
H53B H 0.592784 -0.148950 1.349145 0.048 Uiso 0.452(8) 1 calc R . P A 1
C54A C 0.5654(9) -0.3066(8) 1.3711(6) 0.043(3) Uani 0.452(8) 1 d D U P A 1
H54A H 0.554165 -0.363067 1.413662 0.052 Uiso 0.452(8) 1 calc R . P A 1
H54B H 0.635552 -0.322724 1.350777 0.052 Uiso 0.452(8) 1 calc R . P A 1
C55A C 0.4762(10) -0.3035(10) 1.3193(7) 0.044(3) Uani 0.452(8) 1 d D U P A 1
H55A H 0.467736 -0.376023 1.313340 0.053 Uiso 0.452(8) 1 calc R . P A 1
H55B H 0.496315 -0.258766 1.273550 0.053 Uiso 0.452(8) 1 calc R . P A 1
C56A C 0.3693(8) -0.2603(10) 1.3415(7) 0.043(3) Uani 0.452(8) 1 d D U P A 1
H56A H 0.314988 -0.253781 1.303799 0.051 Uiso 0.452(8) 1 calc R . P A 1
H56B H 0.343498 -0.310315 1.383676 0.051 Uiso 0.452(8) 1 calc R . P A 1
O1B O 0.4712(7) -0.1917(6) 1.2955(4) 0.065(3) Uani 0.548(8) 1 d D U P A 2
C52B C 0.5627(8) -0.2079(8) 1.3416(5) 0.046(2) Uani 0.548(8) 1 d D U P A 2
H52C H 0.598965 -0.140452 1.335351 0.055 Uiso 0.548(8) 1 calc R . P A 2
H52D H 0.614661 -0.260472 1.328723 0.055 Uiso 0.548(8) 1 calc R . P A 2
C53B C 0.5341(9) -0.2454(10) 1.4159(5) 0.046(3) Uani 0.548(8) 1 d D U P A 2
H53C H 0.490165 -0.189319 1.431218 0.056 Uiso 0.548(8) 1 calc R . P A 2
H53D H 0.600462 -0.261907 1.445073 0.056 Uiso 0.548(8) 1 calc R . P A 2
C54B C 0.4701(9) -0.3444(9) 1.4246(5) 0.054(3) Uani 0.548(8) 1 d D U P A 2
H54C H 0.519015 -0.404171 1.418443 0.064 Uiso 0.548(8) 1 calc R . P A 2
H54D H 0.441221 -0.363200 1.472597 0.064 Uiso 0.548(8) 1 calc R . P A 2
C55B C 0.3795(7) -0.3292(8) 1.3738(4) 0.040(2) Uani 0.548(8) 1 d D U P A 2
H55C H 0.346690 -0.397682 1.376752 0.048 Uiso 0.548(8) 1 calc R . P A 2
H55D H 0.323495 -0.279116 1.385388 0.048 Uiso 0.548(8) 1 calc R . P A 2
C56B C 0.4177(13) -0.2874(10) 1.3022(5) 0.057(4) Uani 0.548(8) 1 d D U P A 2
H56C H 0.467918 -0.341135 1.289013 0.069 Uiso 0.548(8) 1 calc R . P A 2
H56D H 0.355359 -0.274407 1.269404 0.069 Uiso 0.548(8) 1 calc R . P A 2
O2A O 0.8435(6) 0.0003(13) 1.5173(4) 0.052(3) Uani 0.55(2) 1 d . U P B 1
C57A C 0.7621(10) -0.0573(13) 1.4999(8) 0.048(3) Uani 0.55(2) 1 d . U P B 1
H57A H 0.762413 -0.127050 1.533731 0.058 Uiso 0.55(2) 1 calc R . P B 1
H57B H 0.775757 -0.069946 1.452932 0.058 Uiso 0.55(2) 1 calc R . P B 1
C58A C 0.6522(12) -0.0002(11) 1.5000(9) 0.039(3) Uani 0.55(2) 1 d . U P B 1
H58A H 0.592553 -0.042337 1.490377 0.047 Uiso 0.55(2) 1 calc R . P B 1
H58B H 0.638456 0.023067 1.543686 0.047 Uiso 0.55(2) 1 calc R . P B 1
C59A C 0.6739(12) 0.0893(11) 1.4398(9) 0.034(3) Uani 0.55(2) 1 d . U P B 1
H59A H 0.604970 0.124926 1.419230 0.041 Uiso 0.55(2) 1 calc R . P B 1
H59B H 0.713701 0.062410 1.403371 0.041 Uiso 0.55(2) 1 calc R . P B 1
C60A C 0.7417(14) 0.1687(12) 1.4656(6) 0.043(3) Uani 0.55(2) 1 d . U P B 1
H60A H 0.743291 0.237986 1.431492 0.052 Uiso 0.55(2) 1 calc R . P B 1
H60B H 0.718812 0.178804 1.511889 0.052 Uiso 0.55(2) 1 calc R . P B 1
C61A C 0.8452(12) 0.1037(14) 1.4690(5) 0.042(3) Uani 0.55(2) 1 d . U P B 1
H61A H 0.861865 0.093793 1.421694 0.050 Uiso 0.55(2) 1 calc R . P B 1
H61B H 0.903913 0.142931 1.483138 0.050 Uiso 0.55(2) 1 calc R . P B 1
O2B O 0.8478(9) -0.0591(13) 1.5097(5) 0.049(3) Uani 0.45(2) 1 d . U P B 2
C57B C 0.7597(10) -0.0947(13) 1.4795(8) 0.037(3) Uani 0.45(2) 1 d . U P B 2
H57C H 0.746590 -0.167760 1.505593 0.044 Uiso 0.45(2) 1 calc R . P B 2
H57D H 0.777425 -0.096810 1.430812 0.044 Uiso 0.45(2) 1 calc R . P B 2
C58B C 0.6566(13) -0.0243(14) 1.4793(9) 0.033(3) Uani 0.45(2) 1 d . U P B 2
H58C H 0.631194 -0.039893 1.528132 0.040 Uiso 0.45(2) 1 calc R . P B 2
H58D H 0.602407 -0.051170 1.452045 0.040 Uiso 0.45(2) 1 calc R . P B 2
C59B C 0.6472(13) 0.1101(14) 1.4505(9) 0.027(3) Uani 0.45(2) 1 d . U P B 2
H59C H 0.629310 0.133612 1.400002 0.033 Uiso 0.45(2) 1 calc R . P B 2
H59D H 0.595407 0.144325 1.477743 0.033 Uiso 0.45(2) 1 calc R . P B 2
C60B C 0.7748(14) 0.1275(17) 1.4679(7) 0.037(3) Uani 0.45(2) 1 d . U P B 2
H60C H 0.793877 0.192703 1.433753 0.044 Uiso 0.45(2) 1 calc R . P B 2
H60D H 0.774136 0.144922 1.514181 0.044 Uiso 0.45(2) 1 calc R . P B 2
C61B C 0.8703(11) 0.0489(17) 1.4701(8) 0.042(3) Uani 0.45(2) 1 d . U P B 2
H61C H 0.889950 0.046760 1.421706 0.050 Uiso 0.45(2) 1 calc R . P B 2
H61D H 0.932830 0.073294 1.491779 0.050 Uiso 0.45(2) 1 calc R . P B 2
O3A O -0.0846(9) -0.2799(9) 1.3692(7) 0.052(3) Uiso 0.417(17) 1 d D U P C 1
C62A C -0.0235(10) -0.1990(9) 1.4088(8) 0.030(3) Uiso 0.417(17) 1 d . U P C 1
H62A H -0.047978 -0.123813 1.390430 0.035 Uiso 0.417(17) 1 calc R . P C 1
H62B H -0.031492 -0.219053 1.460182 0.035 Uiso 0.417(17) 1 calc R . P C 1
C63A C 0.0844(13) -0.2223(12) 1.3872(8) 0.034(4) Uiso 0.417(17) 1 d . U P C 1
H63A H 0.112436 -0.283378 1.424211 0.040 Uiso 0.417(17) 1 calc R . P C 1
H63B H 0.125462 -0.161499 1.392378 0.040 Uiso 0.417(17) 1 calc R . P C 1
C64A C 0.1302(13) -0.2502(10) 1.3093(6) 0.029(3) Uiso 0.417(17) 1 d . U P C 1
H64A H 0.125136 -0.185331 1.270863 0.035 Uiso 0.417(17) 1 calc R . P C 1
H64B H 0.206392 -0.278131 1.314407 0.035 Uiso 0.417(17) 1 calc R . P C 1
C65A C 0.0655(15) -0.3239(11) 1.2958(7) 0.042(3) Uiso 0.417(17) 1 d . U P C 1
H65A H 0.086205 -0.392693 1.328295 0.050 Uiso 0.417(17) 1 calc R . P C 1
H65B H 0.080436 -0.331702 1.247856 0.050 Uiso 0.417(17) 1 calc R . P C 1
C66A C -0.0542(12) -0.3024(9) 1.3017(6) 0.032(3) Uiso 0.417(17) 1 d D U P C 1
H66A H -0.078401 -0.241228 1.263551 0.039 Uiso 0.417(17) 1 calc R . P C 1
H66B H -0.091982 -0.364727 1.295708 0.039 Uiso 0.417(17) 1 calc R . P C 1
O3B O 0.0994(7) -0.2339(6) 1.3117(3) 0.041(2) Uiso 0.583(17) 1 d . U P C 2
C62B C 0.1043(8) -0.2329(7) 1.3768(5) 0.022(2) Uiso 0.583(17) 1 d . U P C 2
H62C H 0.155969 -0.181972 1.385379 0.026 Uiso 0.583(17) 1 calc R . P C 2
H62D H 0.124085 -0.304153 1.406557 0.026 Uiso 0.583(17) 1 calc R . P C 2
C63B C -0.0101(8) -0.1977(7) 1.3882(7) 0.036(3) Uiso 0.583(17) 1 d . U P C 2
H63C H -0.029828 -0.135090 1.349905 0.044 Uiso 0.583(17) 1 calc R . P C 2
H63D H -0.011313 -0.173207 1.432136 0.044 Uiso 0.583(17) 1 calc R . P C 2
C64B C -0.0998(9) -0.2755(9) 1.3926(7) 0.050(3) Uiso 0.583(17) 1 d D U P C 2
H64C H -0.083032 -0.343382 1.427126 0.060 Uiso 0.583(17) 1 calc R . P C 2
H64D H -0.171193 -0.244704 1.402603 0.060 Uiso 0.583(17) 1 calc R . P C 2
C65B C -0.0914(10) -0.2866(9) 1.3175(6) 0.048(3) Uiso 0.583(17) 1 d . U P C 2
H65C H -0.138185 -0.342714 1.310950 0.057 Uiso 0.583(17) 1 calc R . P C 2
H65D H -0.117297 -0.219232 1.285347 0.057 Uiso 0.583(17) 1 calc R . P C 2
C0BA C 0.0226(13) -0.3139(10) 1.2999(6) 0.055(3) Uiso 0.583(17) 1 d D U P C 2
H0BA H 0.025525 -0.317593 1.250285 0.066 Uiso 0.583(17) 1 calc R . P C 2
H0BB H 0.045814 -0.384658 1.328943 0.066 Uiso 0.583(17) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.642(3) . ?
Sr1 N2 2.667(3) . ?
Sr1 N3 2.654(3) . ?
Sr1 N4 2.672(3) . ?
Sr1 C13 3.287(6) . ?
Sr1 C14 2.753(6) . ?
Sr1 C15 2.843(4) . ?
Sr1 C17 3.032(6) . ?
Sr1 C19 2.895(4) . ?
N1 C1 1.473(6) . ?
N1 C8 1.474(6) . ?
N1 C9 1.479(5) . ?
N2 C2 1.480(6) . ?
N2 C3 1.489(6) . ?
N2 C10 1.467(6) . ?
N3 C6 1.474(5) . ?
N3 C7 1.495(6) . ?
N3 C12 1.481(5) . ?
N4 C4 1.477(5) . ?
N4 C5 1.508(5) . ?
N4 C11 1.478(5) . ?
C1 C2 1.517(7) . ?
C3 C4 1.507(6) . ?
C5 C6 1.518(6) . ?
C7 C8 1.512(7) . ?
C13 C14 1.307(10) . ?
C14 C15 1.486(9) . ?
C14 C19 1.448(8) . ?
C15 C16 1.378(10) . ?
C16 C17 1.294(13) . ?
C17 C18 1.434(13) . ?
C18 C19 1.352(10) . ?
C20 C21 1.410(5) . ?
C20 C25 1.391(5) . ?
C20 B1 1.655(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.399(6) . ?
C22 C26 1.516(5) . ?
C23 C24 1.384(6) . ?
C24 C25 1.408(5) . ?
C24 C27 1.509(6) . ?
C28 C29 1.400(5) . ?
C28 C33 1.404(5) . ?
C28 B1 1.649(5) . ?
C29 C30 1.399(5) . ?
C30 C31 1.388(6) . ?
C30 C34 1.507(6) . ?
C31 C32 1.385(6) . ?
C32 C33 1.399(5) . ?
C32 C35 1.514(5) . ?
C36 C37 1.408(5) . ?
C36 C41 1.398(5) . ?
C36 B1 1.644(5) . ?
C37 C38 1.392(5) . ?
C38 C39 1.399(6) . ?
C38 C42 1.508(5) . ?
C39 C40 1.392(6) . ?
C40 C41 1.389(5) . ?
C40 C43 1.518(5) . ?
C44 C45 1.404(5) . ?
C44 C49 1.402(5) . ?
C44 B1 1.640(5) . ?
C45 C46 1.393(5) . ?
C46 C47 1.392(5) . ?
C46 C50 1.522(5) . ?
C47 C48 1.389(6) . ?
C48 C49 1.405(5) . ?
C48 C51 1.510(5) . ?
O1A C52A 1.436(12) . ?
O1A C56A 1.403(15) . ?
C52A C53A 1.489(14) . ?
C53A C54A 1.493(13) . ?
C54A C55A 1.499(14) . ?
C55A C56A 1.516(12) . ?
O1B C52B 1.431(11) . ?
O1B C56B 1.423(11) . ?
C52B C53B 1.478(12) . ?
C53B C54B 1.527(15) . ?
C54B C55B 1.480(11) . ?
C55B C56B 1.474(12) . ?
O2A C57A 1.382(18) . ?
O2A C61A 1.453(15) . ?
C57A C58A 1.516(17) . ?
C58A C59A 1.49(2) . ?
C59A C60A 1.54(2) . ?
C60A C61A 1.491(19) . ?
O2B C57B 1.398(18) . ?
O2B C61B 1.477(19) . ?
C57B C58B 1.530(18) . ?
C58B C59B 1.70(3) . ?
C59B C60B 1.66(2) . ?
C60B C61B 1.52(2) . ?
O3A C62A 1.666(17) . ?
O3A C66A 1.471(14) . ?
C62A C63A 1.44(2) . ?
C63A C64A 1.75(2) . ?
C64A C65A 1.359(19) . ?
C65A C66A 1.505(18) . ?
O3B C62B 1.288(12) . ?
O3B C0BA 1.508(15) . ?
C62B C63B 1.501(13) . ?
C63B C64B 1.536(14) . ?
C64B C65B 1.524(16) . ?
C65B C0BA 1.498(17) . ?

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
N1 Sr1 N2 69.80(11) . . ?
N1 Sr1 N3 69.41(11) . . ?
N1 Sr1 N4 107.51(10) . . ?
N1 Sr1 C13 88.14(14) . . ?
N1 Sr1 C14 106.40(17) . . ?
N1 Sr1 C15 135.29(14) . . ?
N1 Sr1 C17 141.1(2) . . ?
N1 Sr1 C19 100.60(15) . . ?
N2 Sr1 N4 68.57(10) . . ?
N2 Sr1 C13 90.38(14) . . ?
N2 Sr1 C14 109.31(16) . . ?
N2 Sr1 C15 105.92(14) . . ?
N2 Sr1 C17 147.9(2) . . ?
N2 Sr1 C19 135.58(15) . . ?
N3 Sr1 N2 106.56(10) . . ?
N3 Sr1 N4 69.41(10) . . ?
N3 Sr1 C13 144.07(15) . . ?
N3 Sr1 C14 139.52(15) . . ?
N3 Sr1 C15 145.08(14) . . ?
N3 Sr1 C17 96.18(17) . . ?
N3 Sr1 C19 110.04(13) . . ?
N4 Sr1 C13 146.18(14) . . ?
N4 Sr1 C14 142.36(16) . . ?
N4 Sr1 C15 111.86(13) . . ?
N4 Sr1 C17 99.98(17) . . ?
N4 Sr1 C19 148.99(15) . . ?
C14 Sr1 C13 22.86(18) . . ?
C14 Sr1 C15 30.74(18) . . ?
C14 Sr1 C17 60.9(2) . . ?
C14 Sr1 C19 29.56(17) . . ?
C15 Sr1 C13 47.17(17) . . ?
C15 Sr1 C17 48.90(19) . . ?
C15 Sr1 C19 50.07(15) . . ?
C17 Sr1 C13 83.78(18) . . ?
C19 Sr1 C13 45.30(17) . . ?
C19 Sr1 C17 49.0(2) . . ?
C1 N1 Sr1 107.8(3) . . ?
C1 N1 C8 111.1(4) . . ?
C1 N1 C9 108.9(4) . . ?
C8 N1 Sr1 110.3(2) . . ?
C8 N1 C9 109.6(3) . . ?
C9 N1 Sr1 109.2(3) . . ?
C2 N2 Sr1 108.4(2) . . ?
C2 N2 C3 111.1(4) . . ?
C3 N2 Sr1 109.4(2) . . ?
C10 N2 Sr1 109.5(3) . . ?
C10 N2 C2 110.2(4) . . ?
C10 N2 C3 108.2(4) . . ?
C6 N3 Sr1 110.6(2) . . ?
C6 N3 C7 110.3(3) . . ?
C6 N3 C12 110.4(4) . . ?
C7 N3 Sr1 108.3(2) . . ?
C12 N3 Sr1 108.6(3) . . ?
C12 N3 C7 108.6(4) . . ?
C4 N4 Sr1 109.8(2) . . ?
C4 N4 C5 109.5(3) . . ?
C4 N4 C11 110.4(3) . . ?
C5 N4 Sr1 107.6(2) . . ?
C11 N4 Sr1 110.7(3) . . ?
C11 N4 C5 108.7(3) . . ?
N1 C1 C2 113.5(4) . . ?
N2 C2 C1 112.9(4) . . ?
N2 C3 C4 113.3(3) . . ?
N4 C4 C3 112.6(3) . . ?
N4 C5 C6 113.8(3) . . ?
N3 C6 C5 112.4(3) . . ?
N3 C7 C8 113.6(3) . . ?
N1 C8 C7 112.6(4) . . ?
C14 C13 Sr1 54.9(3) . . ?
C13 C14 Sr1 102.2(4) . . ?
C13 C14 C15 125.7(6) . . ?
C13 C14 C19 121.9(7) . . ?
C15 C14 Sr1 78.0(3) . . ?
C19 C14 Sr1 80.7(3) . . ?
C19 C14 C15 111.8(6) . . ?
C14 C15 Sr1 71.3(3) . . ?
C16 C15 Sr1 80.1(3) . . ?
C16 C15 C14 117.4(6) . . ?
C17 C16 C15 131.6(9) . . ?
C16 C17 Sr1 73.5(4) . . ?
C16 C17 C18 111.1(8) . . ?
C18 C17 Sr1 74.8(4) . . ?
C19 C18 C17 124.2(8) . . ?
C14 C19 Sr1 69.8(3) . . ?
C18 C19 Sr1 80.9(3) . . ?
C18 C19 C14 122.8(7) . . ?
C21 C20 B1 122.3(3) . . ?
C25 C20 C21 115.7(3) . . ?
C25 C20 B1 122.0(3) . . ?
C22 C21 C20 122.8(3) . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 C26 120.8(4) . . ?
C23 C22 C26 120.3(4) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C27 121.8(4) . . ?
C25 C24 C27 119.6(4) . . ?
C20 C25 C24 123.3(3) . . ?
C29 C28 C33 115.4(3) . . ?
C29 C28 B1 122.9(3) . . ?
C33 C28 B1 121.3(3) . . ?
C30 C29 C28 123.4(3) . . ?
C29 C30 C34 120.9(4) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 C34 120.5(4) . . ?
C32 C31 C30 120.8(3) . . ?
C31 C32 C33 119.0(3) . . ?
C31 C32 C35 120.3(3) . . ?
C33 C32 C35 120.7(3) . . ?
C32 C33 C28 122.8(3) . . ?
C37 C36 B1 122.7(3) . . ?
C41 C36 C37 115.6(3) . . ?
C41 C36 B1 120.8(3) . . ?
C38 C37 C36 122.8(3) . . ?
C37 C38 C39 119.0(3) . . ?
C37 C38 C42 119.7(4) . . ?
C39 C38 C42 121.2(4) . . ?
C40 C39 C38 120.1(3) . . ?
C39 C40 C43 120.8(3) . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 C43 120.0(3) . . ?
C40 C41 C36 123.3(3) . . ?
C45 C44 B1 121.1(3) . . ?
C49 C44 C45 115.6(3) . . ?
C49 C44 B1 123.2(3) . . ?
C46 C45 C44 123.3(3) . . ?
C45 C46 C50 120.9(3) . . ?
C47 C46 C45 118.8(3) . . ?
C47 C46 C50 120.2(3) . . ?
C48 C47 C46 120.6(3) . . ?
C47 C48 C49 118.9(3) . . ?
C47 C48 C51 121.1(3) . . ?
C49 C48 C51 120.0(4) . . ?
C44 C49 C48 122.8(3) . . ?
C28 B1 C20 111.3(3) . . ?
C36 B1 C20 112.9(3) . . ?
C36 B1 C28 102.3(3) . . ?
C44 B1 C20 105.6(3) . . ?
C44 B1 C28 113.0(3) . . ?
C44 B1 C36 111.9(3) . . ?
C56A O1A C52A 112.8(9) . . ?
O1A C52A C53A 110.8(9) . . ?
C52A C53A C54A 113.1(11) . . ?
C53A C54A C55A 109.4(9) . . ?
C54A C55A C56A 112.7(10) . . ?
O1A C56A C55A 111.0(10) . . ?
C56B O1B C52B 110.7(8) . . ?
O1B C52B C53B 113.0(8) . . ?
C52B C53B C54B 109.1(8) . . ?
C55B C54B C53B 112.2(8) . . ?
C56B C55B C54B 110.6(9) . . ?
O1B C56B C55B 112.2(9) . . ?
C57A O2A C61A 111.0(8) . . ?
O2A C57A C58A 111.7(12) . . ?
C59A C58A C57A 95.5(12) . . ?
C58A C59A C60A 108.9(14) . . ?
C61A C60A C59A 94.7(11) . . ?
O2A C61A C60A 113.7(9) . . ?
C57B O2B C61B 109.7(10) . . ?
O2B C57B C58B 112.7(13) . . ?
C57B C58B C59B 125.1(13) . . ?
C60B C59B C58B 95.6(14) . . ?
C61B C60B C59B 126.7(14) . . ?
O2B C61B C60B 112.7(10) . . ?
C66A O3A C62A 126.0(10) . . ?
C63A C62A O3A 96.4(11) . . ?
C62A C63A C64A 130.3(12) . . ?
C65A C64A C63A 106.2(11) . . ?
C64A C65A C66A 116.6(13) . . ?
O3A C66A C65A 112.8(10) . . ?
C62B O3B C0BA 111.0(7) . . ?
O3B C62B C63B 100.3(9) . . ?
C62B C63B C64B 119.7(9) . . ?
C65B C64B C63B 96.4(10) . . ?
C0BA C65B C64B 111.4(9) . . ?
C65B C0BA O3B 112.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THP'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jo00810neu
_database_code_depnum_ccdc_archive 'CCDC 2078067'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H50 N4 O Sr'
_chemical_formula_sum            'C30 H50 N4 O Sr'
_chemical_formula_weight         570.36
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8102(18)
_cell_length_b                   9.0828(18)
_cell_length_c                   19.687(4)
_cell_angle_alpha                88.58(3)
_cell_angle_beta                 87.44(3)
_cell_angle_gamma                70.78(3)
_cell_volume                     1486.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46091
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.48
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    2.722
_exptl_absorpt_correction_T_max  0.5578
_exptl_absorpt_correction_T_min  0.1905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16035
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.283
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
 7622 frames, detector distance = 65 mm
;
_diffrn_measurement_device       '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_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5064
_reflns_number_total             5489
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.037
_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)+(0.0372P)²+0.2071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid bond restraints
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(C1B)=Sof(H1C)=Sof(H1D)=Sof(C2B)=Sof(H2C)=Sof(H2D)=Sof(C3B)=Sof(H3C)=
 Sof(H3D)=Sof(C4B)=Sof(H4C)=Sof(H4D)=Sof(C5B)=Sof(H5C)=Sof(H5D)=Sof(C6B)=
 Sof(H6C)=Sof(H6D)=Sof(C7B)=Sof(H7C)=Sof(H7D)=Sof(C8B)=Sof(H8C)=Sof(H8D)=1-
 FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(H1B)=Sof(C2A)=Sof(H2A)=Sof(H2B)=Sof(C3A)=Sof(H3A)=
 Sof(H3B)=Sof(C4A)=Sof(H4A)=Sof(H4B)=Sof(C5A)=Sof(H5A)=Sof(H5B)=Sof(C6A)=
 Sof(H6A)=Sof(H6B)=Sof(C7A)=Sof(H7A)=Sof(H7B)=Sof(C8A)=Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H30A)=Sof(H30B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1A,H1B), C2A(H2A,H2B), C3A(H3A,H3B), C4A(H4A,H4B), C5A(H5A,H5B), C6A(H6A,
 H6B), C7A(H7A,H7B), C8A(H8A,H8B), C1B(H1C,H1D), C2B(H2C,H2D), C3B(H3C,H3D),
 C4B(H4C,H4D), C5B(H5C,H5D), C6B(H6C,H6D), C7B(H7C,H7D), C8B(H8C,H8D), C28(H28A,
 H28B), C28(H28C,H28D), C29A(H29A,H29B), C29B(H29C,H29D), C30(H30A,H30B),
 C30(H30C,H30D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.32520(2) 0.49931(2) 0.24768(2) 0.01566(5) Uani 1 1 d . . . . .
O1 O 0.28897(14) 0.43155(13) 0.37867(5) 0.0229(2) Uani 1 1 d . . . . .
N1 N 0.08203(18) 0.76853(17) 0.29033(7) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.11254(18) 0.64998(17) 0.14493(8) 0.0273(3) Uani 1 1 d . . . . .
N3 N 0.46524(17) 0.61503(17) 0.13754(7) 0.0260(3) Uani 1 1 d . . . . .
N4 N 0.43701(17) 0.73623(16) 0.28236(7) 0.0244(3) Uani 1 1 d . . . . .
C1A C -0.0493(2) 0.8084(2) 0.23870(12) 0.0266(4) Uani 0.8498(18) 1 d . U P A 1
H1A H -0.108856 0.733192 0.243884 0.032 Uiso 0.8498(18) 1 calc R . P A 1
H1B H -0.126235 0.913651 0.248400 0.032 Uiso 0.8498(18) 1 calc R . P A 1
C2A C 0.0155(3) 0.8052(2) 0.16590(11) 0.0256(4) Uani 0.8498(18) 1 d . U P A 1
H2A H -0.075790 0.845410 0.135367 0.031 Uiso 0.8498(18) 1 calc R . P A 1
H2B H 0.081188 0.875007 0.161351 0.031 Uiso 0.8498(18) 1 calc R . P A 1
C3A C 0.2110(3) 0.6598(3) 0.08083(10) 0.0261(4) Uani 0.8498(18) 1 d . U P A 1
H3A H 0.255636 0.554734 0.060688 0.031 Uiso 0.8498(18) 1 calc R . P A 1
H3B H 0.139337 0.728971 0.047472 0.031 Uiso 0.8498(18) 1 calc R . P A 1
C4A C 0.3479(2) 0.7208(3) 0.09327(10) 0.0251(4) Uani 0.8498(18) 1 d . U P A 1
H4A H 0.401773 0.732874 0.049281 0.030 Uiso 0.8498(18) 1 calc R . P A 1
H4B H 0.304417 0.824738 0.114550 0.030 Uiso 0.8498(18) 1 calc R . P A 1
C5A C 0.5652(3) 0.7033(2) 0.16767(11) 0.0230(4) Uani 0.8498(18) 1 d . U P A 1
H5A H 0.601307 0.761634 0.130796 0.028 Uiso 0.8498(18) 1 calc R . P A 1
H5B H 0.662232 0.627291 0.186992 0.028 Uiso 0.8498(18) 1 calc R . P A 1
C6A C 0.4755(2) 0.8171(2) 0.22287(9) 0.0225(4) Uani 0.8498(18) 1 d . U P A 1
H6A H 0.542585 0.879394 0.236211 0.027 Uiso 0.8498(18) 1 calc R . P A 1
H6B H 0.374853 0.889635 0.204729 0.027 Uiso 0.8498(18) 1 calc R . P A 1
C7A C 0.3063(3) 0.8493(2) 0.32656(10) 0.0233(4) Uani 0.8498(18) 1 d . U P A 1
H7A H 0.300248 0.799823 0.371518 0.028 Uiso 0.8498(18) 1 calc R . P A 1
H7B H 0.336375 0.943405 0.333831 0.028 Uiso 0.8498(18) 1 calc R . P A 1
C8A C 0.1414(3) 0.8985(2) 0.29614(11) 0.0249(4) Uani 0.8498(18) 1 d . U P A 1
H8A H 0.064699 0.979390 0.325071 0.030 Uiso 0.8498(18) 1 calc R . P A 1
H8B H 0.147560 0.944950 0.250501 0.030 Uiso 0.8498(18) 1 calc R . P A 1
C1B C 0.0128(14) 0.8770(14) 0.2447(6) 0.0276(14) Uani 0.1502(18) 1 d . U P A 2
H1C H 0.090664 0.922103 0.222419 0.033 Uiso 0.1502(18) 1 calc R . P A 2
H1D H -0.078637 0.961509 0.265174 0.033 Uiso 0.1502(18) 1 calc R . P A 2
C2B C -0.0414(14) 0.7841(14) 0.1972(8) 0.0242(15) Uani 0.1502(18) 1 d . U P A 2
H2C H -0.119403 0.856725 0.166939 0.029 Uiso 0.1502(18) 1 calc R . P A 2
H2D H -0.099735 0.724187 0.223786 0.029 Uiso 0.1502(18) 1 calc R . P A 2
C3B C 0.1548(14) 0.7394(15) 0.1040(6) 0.0248(14) Uani 0.1502(18) 1 d . U P A 2
H3C H 0.159738 0.833034 0.127227 0.030 Uiso 0.1502(18) 1 calc R . P A 2
H3D H 0.080160 0.772532 0.066121 0.030 Uiso 0.1502(18) 1 calc R . P A 2
C4B C 0.3159(15) 0.6410(15) 0.0794(5) 0.0216(15) Uani 0.1502(18) 1 d . U P A 2
H4C H 0.345994 0.688828 0.037369 0.026 Uiso 0.1502(18) 1 calc R . P A 2
H4D H 0.310948 0.537573 0.067344 0.026 Uiso 0.1502(18) 1 calc R . P A 2
C5B C 0.4899(16) 0.7363(15) 0.1451(6) 0.0236(14) Uani 0.1502(18) 1 d . U P A 2
H5C H 0.387181 0.824161 0.145259 0.028 Uiso 0.1502(18) 1 calc R . P A 2
H5D H 0.560376 0.753360 0.107221 0.028 Uiso 0.1502(18) 1 calc R . P A 2
C6B C 0.5669(14) 0.7287(14) 0.2092(6) 0.0216(14) Uani 0.1502(18) 1 d . U P A 2
H6C H 0.609663 0.816547 0.210922 0.026 Uiso 0.1502(18) 1 calc R . P A 2
H6D H 0.659269 0.630722 0.210988 0.026 Uiso 0.1502(18) 1 calc R . P A 2
C7B C 0.3477(13) 0.8754(12) 0.2843(6) 0.0233(13) Uani 0.1502(18) 1 d . U P A 2
H7C H 0.315719 0.916146 0.238131 0.028 Uiso 0.1502(18) 1 calc R . P A 2
H7D H 0.401740 0.941757 0.305327 0.028 Uiso 0.1502(18) 1 calc R . P A 2
C8B C 0.2049(17) 0.8694(14) 0.3272(6) 0.0207(14) Uani 0.1502(18) 1 d . U P A 2
H8C H 0.136021 0.977622 0.337310 0.025 Uiso 0.1502(18) 1 calc R . P A 2
H8D H 0.243575 0.817878 0.371056 0.025 Uiso 0.1502(18) 1 calc R . P A 2
C9 C 0.0043(2) 0.7423(2) 0.35487(10) 0.0327(4) Uani 1 1 d . . . . .
H9A H -0.037(3) 0.658(3) 0.3502(11) 0.041(6) Uiso 1 1 d . . . . .
H9B H -0.087(3) 0.834(3) 0.3672(11) 0.040(6) Uiso 1 1 d . . . . .
H9C H 0.086(2) 0.717(2) 0.3908(10) 0.030(5) Uiso 1 1 d . . . . .
C10 C 0.0123(2) 0.5565(2) 0.12713(10) 0.0285(4) Uani 1 1 d . . . . .
H10A H 0.076(2) 0.460(2) 0.1071(10) 0.027(5) Uiso 1 1 d . . . . .
H10B H -0.069(3) 0.611(3) 0.0949(11) 0.038(6) Uiso 1 1 d . . . . .
H10C H -0.043(3) 0.528(3) 0.1671(12) 0.042(6) Uiso 1 1 d . . . . .
C11 C 0.5778(2) 0.4842(2) 0.09920(9) 0.0293(4) Uani 1 1 d . . . . .
H11A H 0.657(3) 0.416(2) 0.1285(11) 0.032(5) Uiso 1 1 d . . . . .
H11B H 0.633(2) 0.522(2) 0.0631(11) 0.033(5) Uiso 1 1 d . . . . .
H11C H 0.517(3) 0.418(3) 0.0820(12) 0.051(7) Uiso 1 1 d . . . . .
C12 C 0.5765(2) 0.6726(2) 0.32484(9) 0.0254(3) Uani 1 1 d . . . . .
H12A H 0.552(3) 0.619(3) 0.3589(12) 0.036(6) Uiso 1 1 d . . . . .
H12B H 0.617(2) 0.754(2) 0.3402(10) 0.032(5) Uiso 1 1 d . . . . .
H12C H 0.662(3) 0.598(2) 0.2983(11) 0.034(5) Uiso 1 1 d . . . . .
C13 C 0.2181(2) 0.2426(2) 0.23773(9) 0.0277(4) Uani 1 1 d . . . . .
H13A H 0.318(3) 0.199(3) 0.2599(11) 0.036(6) Uiso 1 1 d . . . . .
H13B H 0.126(3) 0.239(3) 0.2656(11) 0.039(6) Uiso 1 1 d . . . . .
C14 C 0.2231(2) 0.19461(18) 0.16899(8) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.3609(2) 0.1690(2) 0.12495(9) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.457(3) 0.176(3) 0.1428(11) 0.041(6) Uiso 1 1 d . . . . .
C16 C 0.3590(3) 0.1375(2) 0.05667(10) 0.0405(5) Uani 1 1 d . . . . .
H16 H 0.451(3) 0.117(3) 0.0313(13) 0.052(7) Uiso 1 1 d . . . . .
C17 C 0.2224(3) 0.1245(2) 0.02826(10) 0.0442(5) Uani 1 1 d . . . . .
H17 H 0.228(3) 0.096(3) -0.0166(13) 0.054(7) Uiso 1 1 d . . . . .
C18 C 0.0875(3) 0.1432(2) 0.07029(10) 0.0367(4) Uani 1 1 d . . . . .
H18 H -0.007(3) 0.132(3) 0.0537(12) 0.051(7) Uiso 1 1 d . . . . .
C19 C 0.0863(2) 0.1765(2) 0.13868(9) 0.0289(4) Uani 1 1 d . . . . .
H19 H -0.013(2) 0.194(2) 0.1685(10) 0.028(5) Uiso 1 1 d . . . . .
C20 C 0.6474(2) 0.2885(2) 0.25921(9) 0.0265(3) Uani 1 1 d . . . . .
H20A H 0.622(3) 0.223(3) 0.2294(11) 0.036(6) Uiso 1 1 d . . . . .
H20B H 0.719(3) 0.338(3) 0.2376(11) 0.039(6) Uiso 1 1 d . . . . .
C21 C 0.68845(18) 0.22339(18) 0.32520(8) 0.0228(3) Uani 1 1 d . . . . .
C22 C 0.6209(2) 0.11468(19) 0.35626(9) 0.0250(3) Uani 1 1 d . . . . .
H22 H 0.551(2) 0.078(2) 0.3307(10) 0.028(5) Uiso 1 1 d . . . . .
C23 C 0.6532(2) 0.0584(2) 0.42178(9) 0.0291(4) Uani 1 1 d . . . . .
H23 H 0.604(2) -0.016(2) 0.4385(10) 0.029(5) Uiso 1 1 d . . . . .
C24 C 0.7576(2) 0.1050(2) 0.46110(9) 0.0323(4) Uani 1 1 d . . . . .
H24 H 0.778(3) 0.065(3) 0.5058(11) 0.037(6) Uiso 1 1 d . . . . .
C25 C 0.8281(2) 0.2085(2) 0.43175(9) 0.0313(4) Uani 1 1 d . . . . .
H25 H 0.899(3) 0.242(3) 0.4577(11) 0.042(6) Uiso 1 1 d . . . . .
C26 C 0.7959(2) 0.2658(2) 0.36655(9) 0.0272(4) Uani 1 1 d . . . . .
H26 H 0.848(3) 0.339(3) 0.3461(11) 0.039(6) Uiso 1 1 d . . . . .
C27 C 0.3755(2) 0.45438(19) 0.43637(8) 0.0217(3) Uani 1 1 d . . . . .
H27A H 0.347(2) 0.566(2) 0.4421(9) 0.024(5) Uiso 1 1 d . . . . .
H27B H 0.492(2) 0.405(2) 0.4245(9) 0.021(5) Uiso 1 1 d . . . . .
C28 C 0.3231(2) 0.3737(2) 0.49726(8) 0.0274(4) Uani 1 1 d . . . . .
H28A H 0.245849 0.450259 0.527792 0.033 Uiso 0.527(7) 1 calc R . P B 1
H28B H 0.416571 0.311583 0.523433 0.033 Uiso 0.527(7) 1 calc R . P B 1
H28C H 0.401485 0.268717 0.505208 0.033 Uiso 0.473(7) 1 calc R . P B 2
H28D H 0.309102 0.436187 0.538997 0.033 Uiso 0.473(7) 1 calc R . P B 2
C29A C 0.2400(4) 0.2644(5) 0.46274(17) 0.0260(11) Uani 0.527(7) 1 d . . P B 1
H29A H 0.318526 0.159916 0.453190 0.031 Uiso 0.527(7) 1 calc R . P B 1
H29B H 0.150032 0.252818 0.491924 0.031 Uiso 0.527(7) 1 calc R . P B 1
C29B C 0.1650(5) 0.3642(5) 0.47554(17) 0.0257(12) Uani 0.473(7) 1 d . . P B 2
H29C H 0.142609 0.273888 0.497462 0.031 Uiso 0.473(7) 1 calc R . P B 2
H29D H 0.075866 0.460491 0.487691 0.031 Uiso 0.473(7) 1 calc R . P B 2
C30 C 0.1839(3) 0.3459(3) 0.40210(9) 0.0416(5) Uani 1 1 d . . . . .
H30A H 0.073392 0.419111 0.410178 0.050 Uiso 0.527(7) 1 calc R . P B 1
H30B H 0.180508 0.271337 0.366827 0.050 Uiso 0.527(7) 1 calc R . P B 1
H30C H 0.231964 0.234353 0.390326 0.050 Uiso 0.473(7) 1 calc R . P B 2
H30D H 0.078259 0.388307 0.380837 0.050 Uiso 0.473(7) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.6662(12) . ?
Sr1 N1 2.7868(18) . ?
Sr1 N2 2.8264(18) . ?
Sr1 N3 2.7982(15) . ?
Sr1 N4 2.7560(15) . ?
Sr1 C13 2.8025(18) . ?
Sr1 H13A 2.75(2) . ?
Sr1 C20 2.869(2) . ?
O1 C27 1.4519(19) . ?
O1 C30 1.447(2) . ?
N1 C1A 1.521(3) . ?
N1 C8A 1.449(2) . ?
N1 C1B 1.326(12) . ?
N1 C8B 1.816(12) . ?
N1 C9 1.468(2) . ?
N2 C2A 1.447(3) . ?
N2 C3A 1.517(2) . ?
N2 C2B 1.798(13) . ?
N2 C3B 1.261(11) . ?
N2 C10 1.470(2) . ?
N3 C4A 1.462(2) . ?
N3 C5A 1.518(3) . ?
N3 C4B 1.736(11) . ?
N3 C5B 1.205(12) . ?
N3 C11 1.472(2) . ?
N4 C6A 1.453(2) . ?
N4 C7A 1.521(2) . ?
N4 C6B 1.788(11) . ?
N4 C7B 1.250(11) . ?
N4 C12 1.464(2) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C1A C2A 1.516(3) . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
C3A C4A 1.515(3) . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C5A C6A 1.521(3) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C7A C8A 1.518(3) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C1B C2B 1.470(16) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C3B C4B 1.474(17) . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C5B C6B 1.449(17) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C7B C8B 1.499(16) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9 H9A 0.96(2) . ?
C9 H9B 0.98(2) . ?
C9 H9C 1.00(2) . ?
C10 H10A 0.96(2) . ?
C10 H10B 0.98(2) . ?
C10 H10C 0.98(2) . ?
C11 H11A 0.97(2) . ?
C11 H11B 0.96(2) . ?
C11 H11C 1.00(2) . ?
C12 H12A 0.88(2) . ?
C12 H12B 0.98(2) . ?
C12 H12C 0.97(2) . ?
C13 H13A 0.96(2) . ?
C13 H13B 0.97(2) . ?
C13 C14 1.426(2) . ?
C14 C15 1.418(3) . ?
C14 C19 1.426(2) . ?
C15 H15 0.95(2) . ?
C15 C16 1.383(3) . ?
C16 H16 0.90(2) . ?
C16 C17 1.390(3) . ?
C17 H17 0.92(3) . ?
C17 C18 1.383(3) . ?
C18 H18 0.95(2) . ?
C18 C19 1.386(3) . ?
C19 H19 1.00(2) . ?
C20 H20A 0.93(2) . ?
C20 H20B 0.97(2) . ?
C20 C21 1.425(2) . ?
C21 C22 1.424(2) . ?
C21 C26 1.425(2) . ?
C22 H22 0.95(2) . ?
C22 C23 1.382(3) . ?
C23 H23 0.95(2) . ?
C23 C24 1.400(3) . ?
C24 H24 0.94(2) . ?
C24 C25 1.389(3) . ?
C25 H25 0.95(2) . ?
C25 C26 1.379(3) . ?
C26 H26 0.99(2) . ?
C27 H27A 0.97(2) . ?
C27 H27B 0.996(19) . ?
C27 C28 1.522(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29A 1.594(4) . ?
C28 C29B 1.504(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30 1.409(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30 1.455(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?

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
O1 Sr1 N1 79.09(5) . . ?
O1 Sr1 N2 134.63(4) . . ?
O1 Sr1 N3 154.25(4) . . ?
O1 Sr1 N4 90.57(4) . . ?
O1 Sr1 C13 79.08(5) . . ?
O1 Sr1 H13A 70.7(4) . . ?
O1 Sr1 C20 84.89(6) . . ?
N1 Sr1 N2 65.89(5) . . ?
N1 Sr1 N3 101.07(5) . . ?
N1 Sr1 C13 112.89(5) . . ?
N1 Sr1 H13A 126.2(5) . . ?
N1 Sr1 C20 149.35(5) . . ?
N2 Sr1 H13A 107.4(5) . . ?
N2 Sr1 C20 138.89(5) . . ?
N3 Sr1 N2 64.83(5) . . ?
N3 Sr1 C13 122.93(5) . . ?
N3 Sr1 H13A 125.0(4) . . ?
N3 Sr1 C20 82.50(6) . . ?
N4 Sr1 N1 66.54(5) . . ?
N4 Sr1 N2 100.32(5) . . ?
N4 Sr1 N3 66.66(5) . . ?
N4 Sr1 C13 169.44(5) . . ?
N4 Sr1 H13A 152.3(5) . . ?
N4 Sr1 C20 87.85(5) . . ?
C13 Sr1 N2 88.57(5) . . ?
C13 Sr1 H13A 19.9(5) . . ?
C13 Sr1 C20 89.14(6) . . ?
C20 Sr1 H13A 70.8(5) . . ?
C27 O1 Sr1 129.26(9) . . ?
C30 O1 Sr1 122.33(10) . . ?
C30 O1 C27 108.11(12) . . ?
C1A N1 Sr1 108.21(11) . . ?
C8A N1 Sr1 111.67(11) . . ?
C8A N1 C1A 109.60(16) . . ?
C8A N1 C9 110.30(15) . . ?
C1B N1 Sr1 119.2(5) . . ?
C1B N1 C8B 97.4(7) . . ?
C1B N1 C9 124.5(5) . . ?
C8B N1 Sr1 99.0(4) . . ?
C9 N1 Sr1 111.41(11) . . ?
C9 N1 C1A 105.42(15) . . ?
C9 N1 C8B 95.7(4) . . ?
C2A N2 Sr1 110.44(11) . . ?
C2A N2 C3A 109.68(16) . . ?
C2A N2 C10 111.55(15) . . ?
C3A N2 Sr1 108.57(11) . . ?
C2B N2 Sr1 98.8(4) . . ?
C3B N2 Sr1 118.1(5) . . ?
C3B N2 C2B 102.7(8) . . ?
C3B N2 C10 124.2(5) . . ?
C10 N2 Sr1 110.69(10) . . ?
C10 N2 C3A 105.77(14) . . ?
C10 N2 C2B 94.8(4) . . ?
C4A N3 Sr1 113.56(11) . . ?
C4A N3 C5A 108.81(15) . . ?
C4A N3 C11 111.47(14) . . ?
C5A N3 Sr1 106.31(10) . . ?
C4B N3 Sr1 99.1(4) . . ?
C5B N3 Sr1 117.6(5) . . ?
C5B N3 C4B 109.7(8) . . ?
C5B N3 C11 122.6(6) . . ?
C11 N3 Sr1 109.54(10) . . ?
C11 N3 C5A 106.80(14) . . ?
C11 N3 C4B 92.4(4) . . ?
C6A N4 Sr1 112.03(10) . . ?
C6A N4 C7A 110.10(14) . . ?
C6A N4 C12 111.34(14) . . ?
C7A N4 Sr1 107.40(10) . . ?
C6B N4 Sr1 97.9(4) . . ?
C7B N4 Sr1 122.0(5) . . ?
C7B N4 C6B 104.0(7) . . ?
C7B N4 C12 123.3(5) . . ?
C12 N4 Sr1 109.25(10) . . ?
C12 N4 C7A 106.50(14) . . ?
C12 N4 C6B 90.5(4) . . ?
N1 C1A H1A 109.0 . . ?
N1 C1A H1B 109.0 . . ?
H1A C1A H1B 107.8 . . ?
C2A C1A N1 112.99(15) . . ?
C2A C1A H1A 109.0 . . ?
C2A C1A H1B 109.0 . . ?
N2 C2A C1A 112.34(17) . . ?
N2 C2A H2A 109.1 . . ?
N2 C2A H2B 109.1 . . ?
C1A C2A H2A 109.1 . . ?
C1A C2A H2B 109.1 . . ?
H2A C2A H2B 107.9 . . ?
N2 C3A H3A 108.9 . . ?
N2 C3A H3B 108.9 . . ?
H3A C3A H3B 107.8 . . ?
C4A C3A N2 113.19(15) . . ?
C4A C3A H3A 108.9 . . ?
C4A C3A H3B 108.9 . . ?
N3 C4A C3A 111.15(16) . . ?
N3 C4A H4A 109.4 . . ?
N3 C4A H4B 109.4 . . ?
C3A C4A H4A 109.4 . . ?
C3A C4A H4B 109.4 . . ?
H4A C4A H4B 108.0 . . ?
N3 C5A H5A 108.8 . . ?
N3 C5A H5B 108.8 . . ?
N3 C5A C6A 113.66(15) . . ?
H5A C5A H5B 107.7 . . ?
C6A C5A H5A 108.8 . . ?
C6A C5A H5B 108.8 . . ?
N4 C6A C5A 111.50(16) . . ?
N4 C6A H6A 109.3 . . ?
N4 C6A H6B 109.3 . . ?
C5A C6A H6A 109.3 . . ?
C5A C6A H6B 109.3 . . ?
H6A C6A H6B 108.0 . . ?
N4 C7A H7A 108.9 . . ?
N4 C7A H7B 108.9 . . ?
H7A C7A H7B 107.7 . . ?
C8A C7A N4 113.45(15) . . ?
C8A C7A H7A 108.9 . . ?
C8A C7A H7B 108.9 . . ?
N1 C8A C7A 112.05(17) . . ?
N1 C8A H8A 109.2 . . ?
N1 C8A H8B 109.2 . . ?
C7A C8A H8A 109.2 . . ?
C7A C8A H8B 109.2 . . ?
H8A C8A H8B 107.9 . . ?
N1 C1B H1C 111.7 . . ?
N1 C1B H1D 111.7 . . ?
N1 C1B C2B 100.5(10) . . ?
H1C C1B H1D 109.4 . . ?
C2B C1B H1C 111.7 . . ?
C2B C1B H1D 111.7 . . ?
N2 C2B H2C 108.2 . . ?
N2 C2B H2D 108.2 . . ?
C1B C2B N2 116.3(9) . . ?
C1B C2B H2C 108.2 . . ?
C1B C2B H2D 108.2 . . ?
H2C C2B H2D 107.4 . . ?
N2 C3B H3C 111.2 . . ?
N2 C3B H3D 111.2 . . ?
N2 C3B C4B 102.8(10) . . ?
H3C C3B H3D 109.1 . . ?
C4B C3B H3C 111.2 . . ?
C4B C3B H3D 111.2 . . ?
N3 C4B H4C 108.7 . . ?
N3 C4B H4D 108.7 . . ?
C3B C4B N3 114.2(8) . . ?
C3B C4B H4C 108.7 . . ?
C3B C4B H4D 108.7 . . ?
H4C C4B H4D 107.6 . . ?
N3 C5B H5C 110.0 . . ?
N3 C5B H5D 110.0 . . ?
N3 C5B C6B 108.4(10) . . ?
H5C C5B H5D 108.4 . . ?
C6B C5B H5C 110.0 . . ?
C6B C5B H5D 110.0 . . ?
N4 C6B H6C 108.7 . . ?
N4 C6B H6D 108.7 . . ?
C5B C6B N4 114.1(8) . . ?
C5B C6B H6C 108.7 . . ?
C5B C6B H6D 108.7 . . ?
H6C C6B H6D 107.6 . . ?
N4 C7B H7C 111.1 . . ?
N4 C7B H7D 111.1 . . ?
N4 C7B C8B 103.5(9) . . ?
H7C C7B H7D 109.0 . . ?
C8B C7B H7C 111.1 . . ?
C8B C7B H7D 111.1 . . ?
N1 C8B H8C 108.4 . . ?
N1 C8B H8D 108.4 . . ?
C7B C8B N1 115.6(8) . . ?
C7B C8B H8C 108.4 . . ?
C7B C8B H8D 108.4 . . ?
H8C C8B H8D 107.4 . . ?
N1 C9 H9A 109.8(14) . . ?
N1 C9 H9B 110.6(13) . . ?
N1 C9 H9C 108.5(12) . . ?
H9A C9 H9B 107.3(18) . . ?
H9A C9 H9C 110.1(18) . . ?
H9B C9 H9C 110.6(17) . . ?
N2 C10 H10A 111.3(12) . . ?
N2 C10 H10B 112.1(13) . . ?
N2 C10 H10C 112.2(13) . . ?
H10A C10 H10B 107.6(17) . . ?
H10A C10 H10C 105.6(17) . . ?
H10B C10 H10C 107.7(18) . . ?
N3 C11 H11A 111.1(12) . . ?
N3 C11 H11B 110.6(12) . . ?
N3 C11 H11C 108.8(14) . . ?
H11A C11 H11B 108.4(17) . . ?
H11A C11 H11C 105.5(18) . . ?
H11B C11 H11C 112.3(18) . . ?
N4 C12 H12A 109.4(14) . . ?
N4 C12 H12B 112.1(12) . . ?
N4 C12 H12C 108.7(12) . . ?
H12A C12 H12B 112.2(18) . . ?
H12A C12 H12C 106.0(18) . . ?
H12B C12 H12C 108.3(17) . . ?
Sr1 C13 H13A 77.0(13) . . ?
Sr1 C13 H13B 119.3(13) . . ?
H13A C13 H13B 113.3(18) . . ?
C14 C13 Sr1 111.71(11) . . ?
C14 C13 H13A 114.0(13) . . ?
C14 C13 H13B 115.8(13) . . ?
C15 C14 C13 122.68(16) . . ?
C15 C14 C19 115.16(16) . . ?
C19 C14 C13 122.09(16) . . ?
C14 C15 H15 118.8(14) . . ?
C16 C15 C14 122.04(19) . . ?
C16 C15 H15 119.2(14) . . ?
C15 C16 H16 118.5(16) . . ?
C15 C16 C17 121.4(2) . . ?
C17 C16 H16 119.9(16) . . ?
C16 C17 H17 118.7(16) . . ?
C18 C17 C16 118.15(18) . . ?
C18 C17 H17 122.9(16) . . ?
C17 C18 H18 121.3(15) . . ?
C17 C18 C19 121.40(19) . . ?
C19 C18 H18 117.3(15) . . ?
C14 C19 H19 117.1(11) . . ?
C18 C19 C14 121.81(18) . . ?
C18 C19 H19 121.0(11) . . ?
Sr1 C20 H20A 87.9(13) . . ?
Sr1 C20 H20B 107.4(13) . . ?
H20A C20 H20B 111.5(18) . . ?
C21 C20 Sr1 115.76(11) . . ?
C21 C20 H20A 114.5(13) . . ?
C21 C20 H20B 116.2(13) . . ?
C22 C21 C20 122.67(15) . . ?
C22 C21 C26 114.42(16) . . ?
C26 C21 C20 122.87(16) . . ?
C21 C22 H22 118.8(12) . . ?
C23 C22 C21 122.76(16) . . ?
C23 C22 H22 118.5(12) . . ?
C22 C23 H23 117.4(12) . . ?
C22 C23 C24 120.98(18) . . ?
C24 C23 H23 121.6(12) . . ?
C23 C24 H24 119.7(14) . . ?
C25 C24 C23 117.66(17) . . ?
C25 C24 H24 122.6(13) . . ?
C24 C25 H25 119.0(14) . . ?
C26 C25 C24 121.74(17) . . ?
C26 C25 H25 119.3(14) . . ?
C21 C26 H26 116.7(13) . . ?
C25 C26 C21 122.42(17) . . ?
C25 C26 H26 120.9(13) . . ?
O1 C27 H27A 106.8(11) . . ?
O1 C27 H27B 106.7(10) . . ?
O1 C27 C28 106.96(13) . . ?
H27A C27 H27B 111.5(15) . . ?
C28 C27 H27A 113.0(11) . . ?
C28 C27 H27B 111.6(11) . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C27 C28 H28C 111.3 . . ?
C27 C28 H28D 111.3 . . ?
C27 C28 C29A 102.77(16) . . ?
H28A C28 H28B 109.1 . . ?
H28C C28 H28D 109.2 . . ?
C29A C28 H28A 111.2 . . ?
C29A C28 H28B 111.2 . . ?
C29B C28 C27 102.17(18) . . ?
C29B C28 H28C 111.3 . . ?
C29B C28 H28D 111.3 . . ?
C28 C29A H29A 111.2 . . ?
C28 C29A H29B 111.2 . . ?
H29A C29A H29B 109.1 . . ?
C30 C29A C28 102.7(2) . . ?
C30 C29A H29A 111.2 . . ?
C30 C29A H29B 111.2 . . ?
C28 C29B H29C 110.8 . . ?
C28 C29B H29D 110.8 . . ?
H29C C29B H29D 108.8 . . ?
C30 C29B C28 104.9(2) . . ?
C30 C29B H29C 110.8 . . ?
C30 C29B H29D 110.8 . . ?
O1 C30 C29B 106.37(19) . . ?
O1 C30 H30A 109.7 . . ?
O1 C30 H30B 109.7 . . ?
O1 C30 H30C 110.5 . . ?
O1 C30 H30D 110.5 . . ?
C29A C30 O1 110.00(19) . . ?
C29A C30 H30A 109.7 . . ?
C29A C30 H30B 109.7 . . ?
C29B C30 H30C 110.5 . . ?
C29B C30 H30D 110.5 . . ?
H30A C30 H30B 108.2 . . ?
H30C C30 H30D 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jo00717neu
_database_code_depnum_ccdc_archive 'CCDC 2078070'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C28 H66 Ca1.23 N8 O Sr0.77), 4(C32 H36 B), 5(C4 H8 O)'
_chemical_formula_sum            'C204 H316 B4 Ca2.52 N16 O7 Sr1.49'
_chemical_formula_weight         3378.87
_chemical_melting_point          ?
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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3924(3)
_cell_length_b                   12.75071(15)
_cell_length_c                   35.5684(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7303(9)
_cell_angle_gamma                90
_cell_volume                     9943.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58965
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.58
_cell_measurement_theta_min      4.31
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.0544
_exptl_absorpt_correction_T_min  0.0124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3669
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65203
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.822
_diffrn_reflns_theta_min         4.307
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
 4219 frames, detector distance = 65 mm
;
_diffrn_measurement_device       '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_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11925
_reflns_number_total             18680
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         18680
_refine_ls_number_restraints     1060
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.835
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Sr1, Ca2}
3. Uiso/Uaniso restraints and constraints
Uanis(Sr1) = Uanis(Ca2)
4. 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
5. Others
 Sof(Ca2)=1-FVAR(1)
 Sof(Sr1)=FVAR(1)
 Sof(N5B)=Sof(N6B)=Sof(N7B)=Sof(N8B)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=
 Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=Sof(H18D)=
 Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(2)
 Sof(N5A)=Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(2)
 Sof(O1B)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=
 Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=1-FVAR(3)
 Sof(O1A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(3)
 Fixed Sof: O4(0.5) C101(0.5) H103(0.5) H104(0.5) C102(0.5) H105(0.5)
 H106(0.5) C103(0.5) H107(0.5) H108(0.5) C104(0.5) H109(0.5) H110(0.5)
 Fixed Uiso: H1(0.05) H2(0.05)
6.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), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,H15B),
 C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,
 H20B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,H28B),
 C13B(H13C,H13D), C14B(H14C,H14D), C15B(H15C,H15D), C16B(H16C,H16D), C17B(H17C,
 H17D), C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,H20D), C25B(H25C,H25D),
 C26B(H26C,H26D), C27B(H27C,H27D), C28B(H28C,H28D), C93(H93A,H93B), C94(H94A,
 H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H101,H102), C101(H103,H104), C102(H105,H106), C103(H107,
 H108), C104(H109,H110)
6.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C),
 C24A(H24A,H24B,H24C), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F), C23B(H23D,
 H23E,H23F), C24B(H24D,H24E,H24F), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C)
6.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C32(H32), C34(H34), C38(H38), C40(H40), C42(H42), C46(H46),
 C48(H48), C50(H50), C54(H54), C56(H56), C58(H58), C62(H62), C64(H64), C66(H66),
  C70(H70), C72(H72), C74(H74), C78(H78), C80(H80), C82(H82), C86(H86),
 C88(H88), C90(H90)
6.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ca1 Ca 0.75095(2) 0.69135(4) 0.30497(2) 0.02775(11) Uani 1 1 d . U . . .
H1 H 0.7864(13) 0.632(2) 0.2551(8) 0.050 Uiso 1 1 d . . . . .
H2 H 0.6957(13) 0.781(2) 0.2558(8) 0.050 Uiso 1 1 d . . . . .
N1 N 0.75831(12) 0.84248(18) 0.35242(7) 0.0466(6) Uani 1 1 d . U . . .
N2 N 0.66082(10) 0.6746(2) 0.34012(7) 0.0465(6) Uani 1 1 d . U . . .
N3 N 0.75592(11) 0.51415(18) 0.33838(7) 0.0404(5) Uani 1 1 d . U . . .
N4 N 0.85414(10) 0.68158(19) 0.35096(7) 0.0404(5) Uani 1 1 d . U . . .
C1 C 0.69738(15) 0.8469(2) 0.36501(9) 0.0515(8) Uani 1 1 d . U . . .
H1A H 0.701560 0.892074 0.388035 0.062 Uiso 1 1 calc R . . . .
H1B H 0.666683 0.879418 0.344331 0.062 Uiso 1 1 calc R . . . .
C2 C 0.67483(15) 0.7404(3) 0.37415(10) 0.0531(8) Uani 1 1 d . U . . .
H2A H 0.706392 0.705801 0.393753 0.064 Uiso 1 1 calc R . . . .
H2B H 0.637758 0.748826 0.385015 0.064 Uiso 1 1 calc R . . . .
C3 C 0.65663(13) 0.5611(2) 0.35195(9) 0.0458(7) Uani 1 1 d . U . . .
H3A H 0.631581 0.557071 0.371858 0.055 Uiso 1 1 calc R . . . .
H3B H 0.635591 0.520261 0.329458 0.055 Uiso 1 1 calc R . . . .
C4 C 0.71759(14) 0.5124(2) 0.36729(9) 0.0469(7) Uani 1 1 d . U . . .
H4A H 0.738261 0.551138 0.390411 0.056 Uiso 1 1 calc R . . . .
H4B H 0.711863 0.438955 0.374902 0.056 Uiso 1 1 calc R . . . .
C5 C 0.82199(13) 0.4980(2) 0.35740(9) 0.0441(7) Uani 1 1 d . U . . .
H5A H 0.824696 0.440357 0.376299 0.053 Uiso 1 1 calc R . . . .
H5B H 0.845000 0.476380 0.337690 0.053 Uiso 1 1 calc R . . . .
C6 C 0.85137(13) 0.5945(2) 0.37749(9) 0.0462(7) Uani 1 1 d . U . . .
H6A H 0.828023 0.617023 0.396919 0.055 Uiso 1 1 calc R . . . .
H6B H 0.893257 0.576910 0.391124 0.055 Uiso 1 1 calc R . . . .
C7 C 0.86480(13) 0.7823(3) 0.37334(9) 0.0515(7) Uani 1 1 d . U . . .
H7A H 0.880094 0.835972 0.357529 0.062 Uiso 1 1 calc R . . . .
H7B H 0.896721 0.770676 0.396664 0.062 Uiso 1 1 calc R . . . .
C8 C 0.80804(15) 0.8234(3) 0.38508(9) 0.0520(7) Uani 1 1 d . U . . .
H8A H 0.794448 0.772024 0.402456 0.062 Uiso 1 1 calc R . . . .
H8B H 0.817992 0.889621 0.399521 0.062 Uiso 1 1 calc R . . . .
C9 C 0.76764(15) 0.9433(2) 0.33342(9) 0.0522(8) Uani 1 1 d . U . . .
H9A H 0.733824 0.954905 0.311559 0.078 Uiso 1 1 calc R . . . .
H9B H 0.769121 1.000942 0.351835 0.078 Uiso 1 1 calc R . . . .
H9C H 0.806115 0.940662 0.324361 0.078 Uiso 1 1 calc R . . . .
C10 C 0.60110(13) 0.7060(3) 0.31576(9) 0.0527(8) Uani 1 1 d . U . . .
H10A H 0.592120 0.661208 0.292924 0.079 Uiso 1 1 calc R . . . .
H10B H 0.568818 0.698101 0.330477 0.079 Uiso 1 1 calc R . . . .
H10C H 0.603137 0.779377 0.307889 0.079 Uiso 1 1 calc R . . . .
C11 C 0.73739(13) 0.4270(2) 0.31103(9) 0.0446(7) Uani 1 1 d . U . . .
H11A H 0.762752 0.427494 0.291595 0.067 Uiso 1 1 calc R . . . .
H11B H 0.742664 0.360119 0.324908 0.067 Uiso 1 1 calc R . . . .
H11C H 0.694469 0.435574 0.298487 0.067 Uiso 1 1 calc R . . . .
C12 C 0.90486(12) 0.6646(2) 0.33084(8) 0.0435(7) Uani 1 1 d . U . . .
H12A H 0.906524 0.722958 0.313148 0.065 Uiso 1 1 calc R . . . .
H12B H 0.943391 0.660778 0.349664 0.065 Uiso 1 1 calc R . . . .
H12C H 0.898328 0.598805 0.316342 0.065 Uiso 1 1 calc R . . . .
Sr1 Sr 0.73453(2) 0.72775(2) 0.19990(2) 0.02630(8) Uani 0.743(2) 1 d . U P A 1
N5A N 0.7624(2) 0.5693(3) 0.15772(12) 0.0307(9) Uani 0.790(7) 1 d . U P A 1
N6A N 0.7464(3) 0.7847(5) 0.12508(19) 0.0275(11) Uani 0.790(7) 1 d . U P A 1
N7A N 0.63016(15) 0.7991(4) 0.15784(10) 0.0398(9) Uani 0.790(7) 1 d . U P A 1
N8A N 0.64733(16) 0.5778(4) 0.18850(9) 0.0401(9) Uani 0.790(7) 1 d . U P A 1
C13A C 0.7555(3) 0.5908(5) 0.1172(2) 0.0324(14) Uani 0.790(7) 1 d . U P A 1
H13A H 0.711907 0.583666 0.104746 0.039 Uiso 0.790(7) 1 calc R . P A 1
H13B H 0.778720 0.538017 0.105648 0.039 Uiso 0.790(7) 1 calc R . P A 1
C14A C 0.77708(19) 0.6985(4) 0.10914(13) 0.0275(10) Uani 0.790(7) 1 d . U P A 1
H14A H 0.821441 0.703147 0.119748 0.033 Uiso 0.790(7) 1 calc R . P A 1
H14B H 0.770885 0.707894 0.080978 0.033 Uiso 0.790(7) 1 calc R . P A 1
C15A C 0.6830(3) 0.7997(6) 0.1022(2) 0.0407(14) Uani 0.790(7) 1 d . U P A 1
H15A H 0.664901 0.730140 0.094541 0.049 Uiso 0.790(7) 1 calc R . P A 1
H15B H 0.684983 0.838975 0.078484 0.049 Uiso 0.790(7) 1 calc R . P A 1
C16A C 0.6421(2) 0.8580(5) 0.12401(14) 0.0444(11) Uani 0.790(7) 1 d . U P A 1
H16A H 0.661187 0.926117 0.132795 0.053 Uiso 0.790(7) 1 calc R . P A 1
H16B H 0.602680 0.872858 0.106418 0.053 Uiso 0.790(7) 1 calc R . P A 1
C17A C 0.58671(15) 0.7113(4) 0.14522(12) 0.0510(13) Uani 0.790(7) 1 d . U P A 1
H17A H 0.597338 0.677198 0.122454 0.061 Uiso 0.790(7) 1 calc R . P A 1
H17B H 0.544985 0.740233 0.137449 0.061 Uiso 0.790(7) 1 calc R . P A 1
C18A C 0.58718(17) 0.6303(4) 0.17596(12) 0.0499(12) Uani 0.790(7) 1 d . U P A 1
H18A H 0.575652 0.664301 0.198482 0.060 Uiso 0.790(7) 1 calc R . P A 1
H18B H 0.556006 0.576441 0.166268 0.060 Uiso 0.790(7) 1 calc R . P A 1
C19A C 0.6596(2) 0.5009(4) 0.15971(11) 0.0430(11) Uani 0.790(7) 1 d . U P A 1
H19A H 0.644576 0.529615 0.133633 0.052 Uiso 0.790(7) 1 calc R . P A 1
H19B H 0.636764 0.435565 0.162035 0.052 Uiso 0.790(7) 1 calc R . P A 1
C20A C 0.7267(3) 0.4755(3) 0.16461(12) 0.0400(10) Uani 0.790(7) 1 d . U P A 1
H20A H 0.742264 0.449149 0.190968 0.048 Uiso 0.790(7) 1 calc R . P A 1
H20B H 0.732172 0.419331 0.146373 0.048 Uiso 0.790(7) 1 calc R . P A 1
C21A C 0.82758(18) 0.5476(3) 0.17380(11) 0.0369(9) Uani 0.790(7) 1 d . U P A 1
H21A H 0.832973 0.532839 0.201324 0.055 Uiso 0.790(7) 1 calc R . P A 1
H21B H 0.840816 0.486827 0.160747 0.055 Uiso 0.790(7) 1 calc R . P A 1
H21C H 0.852081 0.608914 0.169977 0.055 Uiso 0.790(7) 1 calc R . P A 1
C22A C 0.7832(2) 0.8809(4) 0.12607(14) 0.0365(10) Uani 0.790(7) 1 d . U P A 1
H22A H 0.762857 0.938590 0.136683 0.055 Uiso 0.790(7) 1 calc R . P A 1
H22B H 0.823604 0.869286 0.142220 0.055 Uiso 0.790(7) 1 calc R . P A 1
H22C H 0.787484 0.898785 0.099956 0.055 Uiso 0.790(7) 1 calc R . P A 1
C23A C 0.6036(2) 0.8734(4) 0.18178(12) 0.0541(13) Uani 0.790(7) 1 d . U P A 1
H23A H 0.595220 0.836808 0.204372 0.081 Uiso 0.790(7) 1 calc R . P A 1
H23B H 0.632435 0.930746 0.190053 0.081 Uiso 0.790(7) 1 calc R . P A 1
H23C H 0.565493 0.902074 0.166785 0.081 Uiso 0.790(7) 1 calc R . P A 1
C24A C 0.6484(2) 0.5236(4) 0.22472(12) 0.0522(12) Uani 0.790(7) 1 d . U P A 1
H24A H 0.640299 0.573916 0.243919 0.078 Uiso 0.790(7) 1 calc R . P A 1
H24B H 0.616976 0.468904 0.220920 0.078 Uiso 0.790(7) 1 calc R . P A 1
H24C H 0.688528 0.491585 0.233676 0.078 Uiso 0.790(7) 1 calc R . P A 1
O1A O 0.8097(3) 0.8722(6) 0.2181(3) 0.0461(14) Uani 0.690(6) 1 d . U P A 1
C25A C 0.7884(2) 0.9749(4) 0.22718(14) 0.0506(12) Uani 0.690(6) 1 d . U P A 1
H25A H 0.753783 0.967910 0.240422 0.061 Uiso 0.690(6) 1 calc R . P A 1
H25B H 0.774811 1.016237 0.203417 0.061 Uiso 0.690(6) 1 calc R . P A 1
C26A C 0.8417(2) 1.0282(4) 0.25306(14) 0.0552(14) Uani 0.690(6) 1 d . U P A 1
H26A H 0.828996 1.061435 0.275337 0.066 Uiso 0.690(6) 1 calc R . P A 1
H26B H 0.860051 1.082142 0.238889 0.066 Uiso 0.690(6) 1 calc R . P A 1
C27A C 0.8867(3) 0.9372(5) 0.26596(16) 0.0548(15) Uani 0.690(6) 1 d . U P A 1
H27A H 0.929400 0.962376 0.271967 0.066 Uiso 0.690(6) 1 calc R . P A 1
H27B H 0.877462 0.900721 0.288682 0.066 Uiso 0.690(6) 1 calc R . P A 1
C28A C 0.8754(2) 0.8671(4) 0.23118(13) 0.0498(12) Uani 0.690(6) 1 d . U P A 1
H28A H 0.896704 0.893518 0.211279 0.060 Uiso 0.690(6) 1 calc R . P A 1
H28B H 0.888923 0.794443 0.238061 0.060 Uiso 0.690(6) 1 calc R . P A 1
Ca2 Ca 0.73453(2) 0.72775(2) 0.19990(2) 0.02630(8) Uani 0.257(2) 1 d . U P A 2
N5B N 0.7479(9) 0.5583(17) 0.1601(6) 0.035(5) Uiso 0.210(7) 1 d . U P A 2
N6B N 0.7471(16) 0.776(3) 0.1322(9) 0.049(9) Uiso 0.210(7) 1 d . U P A 2
N7B N 0.6372(6) 0.8395(11) 0.1548(5) 0.031(4) Uiso 0.210(7) 1 d . U P A 2
N8B N 0.6311(6) 0.6186(10) 0.1860(4) 0.028(3) Uiso 0.210(7) 1 d . U P A 2
C13B C 0.7425(11) 0.590(2) 0.1158(9) 0.024(5) Uiso 0.210(7) 1 d . U P A 2
H13C H 0.760884 0.534505 0.102392 0.028 Uiso 0.210(7) 1 calc R . P A 2
H13D H 0.698979 0.596737 0.103213 0.028 Uiso 0.210(7) 1 calc R . P A 2
C14B C 0.775(2) 0.693(4) 0.1125(13) 0.127(17) Uiso 0.210(7) 1 d . U P A 2
H14C H 0.818428 0.685563 0.124286 0.152 Uiso 0.210(7) 1 calc R . P A 2
H14D H 0.770983 0.711013 0.085126 0.152 Uiso 0.210(7) 1 calc R . P A 2
C15B C 0.6974(11) 0.810(2) 0.1039(9) 0.036(6) Uiso 0.210(7) 1 d . U P A 2
H15C H 0.673647 0.748914 0.092219 0.043 Uiso 0.210(7) 1 calc R . P A 2
H15D H 0.712803 0.847702 0.083398 0.043 Uiso 0.210(7) 1 calc R . P A 2
C16B C 0.6571(11) 0.881(2) 0.1204(8) 0.054(7) Uiso 0.210(7) 1 d . U P A 2
H16C H 0.620456 0.896416 0.100384 0.065 Uiso 0.210(7) 1 calc R . P A 2
H16D H 0.678785 0.948273 0.127305 0.065 Uiso 0.210(7) 1 calc R . P A 2
C17B C 0.5844(8) 0.7707(15) 0.1433(5) 0.049(4) Uiso 0.210(7) 1 d . U P A 2
H17C H 0.587653 0.735045 0.119073 0.059 Uiso 0.210(7) 1 calc R . P A 2
H17D H 0.547040 0.814225 0.138088 0.059 Uiso 0.210(7) 1 calc R . P A 2
C18B C 0.5779(6) 0.6887(13) 0.1728(4) 0.034(3) Uiso 0.210(7) 1 d . U P A 2
H18C H 0.568497 0.724881 0.195499 0.041 Uiso 0.210(7) 1 calc R . P A 2
H18D H 0.542258 0.644251 0.161927 0.041 Uiso 0.210(7) 1 calc R . P A 2
C19B C 0.6389(8) 0.5418(13) 0.1557(5) 0.038(4) Uiso 0.210(7) 1 d . U P A 2
H19C H 0.607899 0.485946 0.154605 0.045 Uiso 0.210(7) 1 calc R . P A 2
H19D H 0.630417 0.578286 0.130565 0.045 Uiso 0.210(7) 1 calc R . P A 2
C20B C 0.6988(9) 0.4924(11) 0.1606(4) 0.030(3) Uiso 0.210(7) 1 d . U P A 2
H20C H 0.706610 0.454061 0.185292 0.036 Uiso 0.210(7) 1 calc R . P A 2
H20D H 0.697256 0.439716 0.139925 0.036 Uiso 0.210(7) 1 calc R . P A 2
C21B C 0.8032(12) 0.520(2) 0.1762(7) 0.083(8) Uiso 0.210(7) 1 d . U P A 2
H21D H 0.834399 0.572889 0.174362 0.124 Uiso 0.210(7) 1 calc R . P A 2
H21E H 0.804405 0.503954 0.203262 0.124 Uiso 0.210(7) 1 calc R . P A 2
H21F H 0.811086 0.456458 0.162675 0.124 Uiso 0.210(7) 1 calc R . P A 2
C22B C 0.793(2) 0.865(4) 0.1259(13) 0.145(19) Uiso 0.210(7) 1 d . U P A 2
H22D H 0.832519 0.853953 0.143721 0.217 Uiso 0.210(7) 1 calc R . P A 2
H22E H 0.799657 0.861650 0.099434 0.217 Uiso 0.210(7) 1 calc R . P A 2
H22F H 0.776872 0.933457 0.130643 0.217 Uiso 0.210(7) 1 calc R . P A 2
C23B C 0.6207(8) 0.9251(13) 0.1779(5) 0.045(4) Uiso 0.210(7) 1 d . U P A 2
H23D H 0.655900 0.971687 0.185714 0.067 Uiso 0.210(7) 1 calc R . P A 2
H23E H 0.586736 0.964825 0.162694 0.067 Uiso 0.210(7) 1 calc R . P A 2
H23F H 0.608532 0.896493 0.200752 0.067 Uiso 0.210(7) 1 calc R . P A 2
C24B C 0.6243(12) 0.5643(19) 0.2197(7) 0.077(7) Uiso 0.210(7) 1 d . U P A 2
H24D H 0.659598 0.518394 0.228181 0.115 Uiso 0.210(7) 1 calc R . P A 2
H24E H 0.621606 0.614951 0.239985 0.115 Uiso 0.210(7) 1 calc R . P A 2
H24F H 0.587041 0.521919 0.214156 0.115 Uiso 0.210(7) 1 calc R . P A 2
O1B O 0.8252(6) 0.8503(13) 0.2155(6) 0.041(3) Uani 0.310(6) 1 d . U P A 2
C25B C 0.8868(4) 0.8087(8) 0.2257(3) 0.038(2) Uiso 0.310(6) 1 d . U P A 2
H25C H 0.900365 0.783106 0.202542 0.046 Uiso 0.310(6) 1 calc R . P A 2
H25D H 0.888390 0.749714 0.243975 0.046 Uiso 0.310(6) 1 calc R . P A 2
C26B C 0.9275(4) 0.8986(7) 0.2442(3) 0.042(2) Uiso 0.310(6) 1 d . U P A 2
H26C H 0.947168 0.934761 0.225291 0.050 Uiso 0.310(6) 1 calc R . P A 2
H26D H 0.959245 0.873656 0.265905 0.050 Uiso 0.310(6) 1 calc R . P A 2
C27B C 0.8799(6) 0.9718(10) 0.2584(4) 0.041(3) Uiso 0.310(6) 1 d . U P A 2
H27C H 0.872063 0.948117 0.283467 0.049 Uiso 0.310(6) 1 calc R . P A 2
H27D H 0.894036 1.045558 0.260676 0.049 Uiso 0.310(6) 1 calc R . P A 2
C28B C 0.8241(5) 0.9593(8) 0.2270(3) 0.041(2) Uiso 0.310(6) 1 d . U P A 2
H28C H 0.786643 0.975071 0.236622 0.050 Uiso 0.310(6) 1 calc R . P A 2
H28D H 0.826092 1.006565 0.205174 0.050 Uiso 0.310(6) 1 calc R . P A 2
B1 B 0.63632(11) 0.1921(2) 0.40158(8) 0.0271(5) Uani 1 1 d . U . . .
C29 C 0.71094(10) 0.20955(17) 0.41138(7) 0.0285(5) Uani 1 1 d . U . . .
C30 C 0.74714(10) 0.20186(17) 0.38362(7) 0.0295(5) Uani 1 1 d . U . . .
H30 H 0.727603 0.186905 0.357891 0.035 Uiso 1 1 calc R . . . .
C31 C 0.81010(11) 0.21497(19) 0.39175(7) 0.0332(5) Uani 1 1 d . U . . .
C32 C 0.83917(10) 0.2392(2) 0.42920(8) 0.0359(6) Uani 1 1 d . U . . .
H32 H 0.882066 0.249568 0.435127 0.043 Uiso 1 1 calc R . . . .
C33 C 0.80560(11) 0.24815(19) 0.45797(8) 0.0345(6) Uani 1 1 d . U . . .
C34 C 0.74307(10) 0.23300(19) 0.44871(7) 0.0304(5) Uani 1 1 d . U . . .
H34 H 0.720667 0.238734 0.468617 0.036 Uiso 1 1 calc R . . . .
C35 C 0.84625(12) 0.2035(2) 0.36025(8) 0.0428(7) Uani 1 1 d . U . . .
H35A H 0.889626 0.215219 0.370976 0.064 Uiso 1 1 calc R . . . .
H35B H 0.840547 0.132695 0.349399 0.064 Uiso 1 1 calc R . . . .
H35C H 0.831949 0.255179 0.340032 0.064 Uiso 1 1 calc R . . . .
C36 C 0.83749(12) 0.2742(2) 0.49860(8) 0.0447(6) Uani 1 1 d . U . . .
H36A H 0.881334 0.282052 0.499653 0.067 Uiso 1 1 calc R . . . .
H36B H 0.821092 0.339918 0.506610 0.067 Uiso 1 1 calc R . . . .
H36C H 0.830697 0.217532 0.515869 0.067 Uiso 1 1 calc R . . . .
C37 C 0.60304(10) 0.27809(19) 0.42523(6) 0.0273(5) Uani 1 1 d . U . . .
C38 C 0.54757(10) 0.25945(19) 0.43636(7) 0.0281(5) Uani 1 1 d . U . . .
H38 H 0.529526 0.192007 0.431781 0.034 Uiso 1 1 calc R . . . .
C39 C 0.51743(10) 0.33539(19) 0.45389(7) 0.0296(5) Uani 1 1 d . U . . .
C40 C 0.54252(11) 0.4352(2) 0.45982(7) 0.0337(5) Uani 1 1 d . U . . .
H40 H 0.521784 0.487927 0.471049 0.040 Uiso 1 1 calc R . . . .
C41 C 0.59774(12) 0.4587(2) 0.44948(7) 0.0340(5) Uani 1 1 d . U . . .
C42 C 0.62693(11) 0.38038(19) 0.43285(7) 0.0318(5) Uani 1 1 d . U . . .
H42 H 0.664936 0.396380 0.426237 0.038 Uiso 1 1 calc R . . . .
C43 C 0.46003(11) 0.3087(2) 0.46814(8) 0.0365(6) Uani 1 1 d . U . . .
H43A H 0.448604 0.235744 0.461647 0.055 Uiso 1 1 calc R . . . .
H43B H 0.467410 0.317795 0.496067 0.055 Uiso 1 1 calc R . . . .
H43C H 0.426913 0.355306 0.455949 0.055 Uiso 1 1 calc R . . . .
C44 C 0.62509(14) 0.5670(2) 0.45630(9) 0.0460(7) Uani 1 1 d . U . . .
H44A H 0.598326 0.611391 0.468171 0.069 Uiso 1 1 calc R . . . .
H44B H 0.665262 0.562208 0.473403 0.069 Uiso 1 1 calc R . . . .
H44C H 0.629442 0.597777 0.431747 0.069 Uiso 1 1 calc R . . . .
C45 C 0.60985(10) 0.20935(19) 0.35525(7) 0.0291(5) Uani 1 1 d . U . . .
C46 C 0.61852(11) 0.1325(2) 0.32838(7) 0.0321(5) Uani 1 1 d . U . . .
H46 H 0.637356 0.068337 0.337863 0.039 Uiso 1 1 calc R . . . .
C47 C 0.60124(11) 0.1449(2) 0.28909(8) 0.0358(6) Uani 1 1 d . U . . .
C48 C 0.57210(11) 0.2379(2) 0.27487(7) 0.0379(6) Uani 1 1 d . U . . .
H48 H 0.559744 0.247809 0.247933 0.045 Uiso 1 1 calc R . . . .
C49 C 0.56113(10) 0.3157(2) 0.29974(8) 0.0342(5) Uani 1 1 d . U . . .
C50 C 0.58027(10) 0.30078(19) 0.33920(7) 0.0306(5) Uani 1 1 d . U . . .
H50 H 0.572944 0.355035 0.355995 0.037 Uiso 1 1 calc R . . . .
C51 C 0.61442(14) 0.0610(2) 0.26203(8) 0.0474(7) Uani 1 1 d . U . . .
H51A H 0.598964 0.083229 0.235462 0.071 Uiso 1 1 calc R . . . .
H51B H 0.658546 0.049535 0.266102 0.071 Uiso 1 1 calc R . . . .
H51C H 0.594306 -0.004439 0.266936 0.071 Uiso 1 1 calc R . . . .
C52 C 0.52920(13) 0.4158(2) 0.28377(8) 0.0452(7) Uani 1 1 d . U . . .
H52A H 0.524993 0.462400 0.305001 0.068 Uiso 1 1 calc R . . . .
H52B H 0.553278 0.450950 0.267347 0.068 Uiso 1 1 calc R . . . .
H52C H 0.488698 0.398892 0.268645 0.068 Uiso 1 1 calc R . . . .
C53 C 0.62004(10) 0.07168(18) 0.41417(7) 0.0275(5) Uani 1 1 d . U . . .
C54 C 0.65582(11) 0.01730(19) 0.44518(7) 0.0302(5) Uani 1 1 d . U . . .
H54 H 0.691911 0.049850 0.458876 0.036 Uiso 1 1 calc R . . . .
C55 C 0.64082(11) -0.0823(2) 0.45681(7) 0.0314(5) Uani 1 1 d . U . . .
C56 C 0.58781(11) -0.13001(19) 0.43694(7) 0.0317(5) Uani 1 1 d . U . . .
H56 H 0.576537 -0.197011 0.444885 0.038 Uiso 1 1 calc R . . . .
C57 C 0.55117(11) -0.0810(2) 0.40566(7) 0.0320(5) Uani 1 1 d . U . . .
C58 C 0.56774(10) 0.01807(19) 0.39503(7) 0.0313(5) Uani 1 1 d . U . . .
H58 H 0.542377 0.051326 0.373701 0.038 Uiso 1 1 calc R . . . .
C59 C 0.68113(12) -0.1387(2) 0.48994(8) 0.0433(6) Uani 1 1 d . U . . .
H59A H 0.716253 -0.094368 0.500638 0.065 Uiso 1 1 calc R . . . .
H59B H 0.657821 -0.153433 0.509856 0.065 Uiso 1 1 calc R . . . .
H59C H 0.695450 -0.204697 0.480781 0.065 Uiso 1 1 calc R . . . .
C60 C 0.49513(11) -0.1365(2) 0.38327(9) 0.0418(6) Uani 1 1 d . U . . .
H60A H 0.474677 -0.091195 0.362309 0.063 Uiso 1 1 calc R . . . .
H60B H 0.507409 -0.202065 0.372631 0.063 Uiso 1 1 calc R . . . .
H60C H 0.467112 -0.152018 0.400421 0.063 Uiso 1 1 calc R . . . .
B2 B 0.11277(12) 0.7079(2) 0.35904(8) 0.0309(6) Uani 1 1 d . U . . .
C61 C 0.07664(10) 0.6244(2) 0.38213(7) 0.0303(5) Uani 1 1 d . U . . .
C62 C 0.04877(10) 0.6536(2) 0.41234(7) 0.0318(5) Uani 1 1 d . U . . .
H62 H 0.050512 0.725073 0.419984 0.038 Uiso 1 1 calc R . . . .
C63 C 0.01840(11) 0.5823(2) 0.43188(7) 0.0343(6) Uani 1 1 d . U . . .
C64 C 0.01463(11) 0.4783(2) 0.42041(8) 0.0363(6) Uani 1 1 d . U . . .
H64 H -0.006924 0.429674 0.432923 0.044 Uiso 1 1 calc R . . . .
C65 C 0.04200(11) 0.4439(2) 0.39076(8) 0.0361(6) Uani 1 1 d . U . . .
C66 C 0.07297(11) 0.5175(2) 0.37281(7) 0.0319(5) Uani 1 1 d . U . . .
H66 H 0.092709 0.493708 0.353143 0.038 Uiso 1 1 calc R . . . .
C67 C -0.00925(13) 0.6193(2) 0.46493(8) 0.0433(7) Uani 1 1 d . U . . .
H67A H -0.002049 0.694687 0.468789 0.065 Uiso 1 1 calc R . . . .
H67B H -0.053241 0.605646 0.459110 0.065 Uiso 1 1 calc R . . . .
H67C H 0.009604 0.581488 0.488337 0.065 Uiso 1 1 calc R . . . .
C68 C 0.03791(13) 0.3306(2) 0.37842(9) 0.0447(7) Uani 1 1 d . U . . .
H68A H 0.059633 0.320835 0.357380 0.067 Uiso 1 1 calc R . . . .
H68B H 0.056435 0.286147 0.400166 0.067 Uiso 1 1 calc R . . . .
H68C H -0.005006 0.311031 0.369709 0.067 Uiso 1 1 calc R . . . .
C69 C 0.18620(11) 0.67603(19) 0.36820(8) 0.0333(5) Uani 1 1 d . U . . .
C70 C 0.22532(12) 0.6894(2) 0.34237(8) 0.0415(6) Uani 1 1 d . U . . .
H70 H 0.208358 0.711570 0.316944 0.050 Uiso 1 1 calc R . . . .
C71 C 0.28821(13) 0.6715(3) 0.35237(9) 0.0485(7) Uani 1 1 d . U . . .
C72 C 0.31343(12) 0.6381(2) 0.38913(9) 0.0475(7) Uani 1 1 d . U . . .
H72 H 0.356166 0.626631 0.396231 0.057 Uiso 1 1 calc R . . . .
C73 C 0.27728(12) 0.6212(2) 0.41557(9) 0.0405(6) Uani 1 1 d . U . . .
C74 C 0.21443(11) 0.63962(19) 0.40453(8) 0.0344(5) Uani 1 1 d . U . . .
H74 H 0.189651 0.626616 0.422770 0.041 Uiso 1 1 calc R . . . .
C75 C 0.32764(15) 0.6899(3) 0.32281(11) 0.0733(12) Uani 1 1 d . U . . .
H75A H 0.301897 0.713211 0.298598 0.110 Uiso 1 1 calc R . . . .
H75B H 0.358166 0.743888 0.332265 0.110 Uiso 1 1 calc R . . . .
H75C H 0.348259 0.624494 0.318540 0.110 Uiso 1 1 calc R . . . .
C76 C 0.30440(13) 0.5817(2) 0.45557(9) 0.0512(8) Uani 1 1 d . U . . .
H76A H 0.272034 0.574450 0.470254 0.077 Uiso 1 1 calc R . . . .
H76B H 0.323699 0.513411 0.453816 0.077 Uiso 1 1 calc R . . . .
H76C H 0.334996 0.631767 0.468516 0.077 Uiso 1 1 calc R . . . .
C77 C 0.08350(11) 0.70959(19) 0.31268(7) 0.0323(5) Uani 1 1 d . U . . .
C78 C 0.10365(12) 0.7832(2) 0.28847(7) 0.0382(6) Uani 1 1 d . U . . .
H78 H 0.134093 0.831985 0.299830 0.046 Uiso 1 1 calc R . . . .
C79 C 0.08200(13) 0.7891(2) 0.24927(8) 0.0400(6) Uani 1 1 d . U . . .
C80 C 0.03553(12) 0.7216(3) 0.23243(8) 0.0439(6) Uani 1 1 d . U . . .
H80 H 0.019874 0.724930 0.205548 0.053 Uiso 1 1 calc R . . . .
C81 C 0.01206(12) 0.6500(3) 0.25446(8) 0.0457(7) Uani 1 1 d . U . . .
C82 C 0.03639(11) 0.6443(2) 0.29363(8) 0.0372(6) Uani 1 1 d . U . . .
H82 H 0.020245 0.593373 0.308331 0.045 Uiso 1 1 calc R . . . .
C83 C 0.10917(18) 0.8646(2) 0.22421(9) 0.0590(9) Uani 1 1 d . U . . .
H83A H 0.076247 0.899170 0.206072 0.088 Uiso 1 1 calc GR . . . .
H83B H 0.135161 0.825770 0.209974 0.088 Uiso 1 1 calc GR . . . .
H83C H 0.133621 0.917595 0.240434 0.088 Uiso 1 1 calc GR . . . .
C84 C -0.03875(16) 0.5761(4) 0.23625(10) 0.0811(14) Uani 1 1 d . U . . .
H84A H -0.025535 0.503422 0.241638 0.122 Uiso 1 1 calc GR . . . .
H84B H -0.048479 0.587443 0.208417 0.122 Uiso 1 1 calc GR . . . .
H84C H -0.075043 0.589770 0.246917 0.122 Uiso 1 1 calc GR . . . .
C85 C 0.10450(11) 0.82547(19) 0.37656(7) 0.0301(5) Uani 1 1 d . U . . .
C86 C 0.14411(11) 0.86674(19) 0.40883(7) 0.0304(5) Uani 1 1 d . U . . .
H86 H 0.180781 0.829950 0.418857 0.036 Uiso 1 1 calc R . . . .
C87 C 0.13217(11) 0.9593(2) 0.42691(7) 0.0329(5) Uani 1 1 d . U . . .
C88 C 0.07954(11) 1.0152(2) 0.41183(8) 0.0360(6) Uani 1 1 d . U . . .
H88 H 0.071216 1.079018 0.423580 0.043 Uiso 1 1 calc R . . . .
C89 C 0.03900(11) 0.9785(2) 0.37969(8) 0.0362(6) Uani 1 1 d . U . . .
C90 C 0.05197(11) 0.8848(2) 0.36266(8) 0.0341(5) Uani 1 1 d . U . . .
H90 H 0.023976 0.860239 0.340689 0.041 Uiso 1 1 calc R . . . .
C91 C 0.17542(12) 0.9971(2) 0.46262(8) 0.0387(6) Uani 1 1 d . U . . .
H91A H 0.209811 0.948349 0.469068 0.058 Uiso 1 1 calc R . . . .
H91B H 0.190611 1.067010 0.457960 0.058 Uiso 1 1 calc R . . . .
H91C H 0.153891 1.000491 0.483975 0.058 Uiso 1 1 calc R . . . .
C92 C -0.01948(13) 1.0378(2) 0.36381(10) 0.0501(7) Uani 1 1 d . U . . .
H92A H -0.042376 1.000917 0.341265 0.075 Uiso 1 1 calc R . . . .
H92B H -0.044291 1.042133 0.383501 0.075 Uiso 1 1 calc R . . . .
H92C H -0.009517 1.108752 0.356415 0.075 Uiso 1 1 calc R . . . .
O2 O 0.79505(10) 0.65021(19) 0.45886(6) 0.0563(6) Uani 1 1 d . U . . .
C93 C 0.81020(17) 0.5507(3) 0.47776(10) 0.0633(9) Uani 1 1 d . U . . .
H93A H 0.841650 0.513804 0.466826 0.076 Uiso 1 1 calc R . . . .
H93B H 0.773631 0.505463 0.474918 0.076 Uiso 1 1 calc R . . . .
C94 C 0.83391(19) 0.5772(3) 0.51896(11) 0.0777(12) Uani 1 1 d . U . . .
H94A H 0.865747 0.526503 0.530732 0.093 Uiso 1 1 calc R . . . .
H94B H 0.800531 0.575398 0.533420 0.093 Uiso 1 1 calc R . . . .
C95 C 0.86015(18) 0.6857(3) 0.51949(10) 0.0645(9) Uani 1 1 d . U . . .
H95A H 0.905275 0.683339 0.524666 0.077 Uiso 1 1 calc R . . . .
H95B H 0.846994 0.729512 0.539293 0.077 Uiso 1 1 calc R . . . .
C96 C 0.83484(15) 0.7280(3) 0.47950(9) 0.0541(7) Uani 1 1 d . U . . .
H96A H 0.812086 0.793829 0.481168 0.065 Uiso 1 1 calc R . . . .
H96B H 0.868556 0.743085 0.466106 0.065 Uiso 1 1 calc R . . . .
O3 O 0.63287(10) 0.47716(17) 0.06721(6) 0.0557(6) Uani 1 1 d . U . . .
C97 C 0.57560(12) 0.5021(2) 0.04298(8) 0.0406(6) Uani 1 1 d . U . . .
H97A H 0.579997 0.562926 0.026469 0.049 Uiso 1 1 calc R . . . .
H97B H 0.545178 0.519738 0.058648 0.049 Uiso 1 1 calc R . . . .
C98 C 0.55526(12) 0.4054(2) 0.01838(8) 0.0410(6) Uani 1 1 d . U . . .
H98A H 0.513668 0.383690 0.020598 0.049 Uiso 1 1 calc R . . . .
H98B H 0.555620 0.419394 -0.008949 0.049 Uiso 1 1 calc R . . . .
C99 C 0.60186(14) 0.3215(2) 0.03460(9) 0.0506(7) Uani 1 1 d . U . . .
H99A H 0.587680 0.278580 0.054264 0.061 Uiso 1 1 calc R . . . .
H99B H 0.610428 0.274950 0.014054 0.061 Uiso 1 1 calc R . . . .
C100 C 0.65648(13) 0.3846(3) 0.05185(10) 0.0518(8) Uani 1 1 d . U . . .
H101 H 0.683373 0.344763 0.072492 0.062 Uiso 1 1 calc R . . . .
H102 H 0.679998 0.403930 0.032132 0.062 Uiso 1 1 calc R . . . .
O4 O 0.9482(3) 0.9010(5) 0.4869(2) 0.0858(17) Uani 0.5 1 d . U P B -1
C101 C 0.9394(5) 0.9941(8) 0.4660(3) 0.080(2) Uani 0.5 1 d . U P B -1
H103 H 0.895674 1.013459 0.460172 0.096 Uiso 0.5 1 calc R . P B -1
H104 H 0.953572 0.986562 0.441523 0.096 Uiso 0.5 1 calc R . P B -1
C102 C 0.9758(8) 1.0753(15) 0.4906(6) 0.079(3) Uani 0.5 1 d . U P B -1
H105 H 0.950337 1.113448 0.505818 0.095 Uiso 0.5 1 calc R . P B -1
H106 H 0.993287 1.126283 0.474845 0.095 Uiso 0.5 1 calc R . P B -1
C103 C 1.0253(4) 1.0142(10) 0.5164(3) 0.086(3) Uani 0.5 1 d . U P B -1
H107 H 1.024286 1.025535 0.543746 0.103 Uiso 0.5 1 calc R . P B -1
H108 H 1.066105 1.033880 0.511909 0.103 Uiso 0.5 1 calc R . P B -1
C104 C 1.0101(9) 0.9022(16) 0.5047(8) 0.111(6) Uani 0.5 1 d . U P B -1
H109 H 1.035470 0.877812 0.486610 0.134 Uiso 0.5 1 calc R . P B -1
H110 H 1.017621 0.855804 0.527469 0.134 Uiso 0.5 1 calc R . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ca1 H1 2.22(3) . ?
Ca1 H2 2.24(3) . ?
Ca1 N1 2.545(2) . ?
Ca1 N2 2.590(2) . ?
Ca1 N3 2.545(2) . ?
Ca1 N4 2.548(2) . ?
Ca1 Sr1 3.7093(5) . ?
Ca1 Ca2 3.7093(5) . ?
N1 C1 1.521(4) . ?
N1 C8 1.457(4) . ?
N1 C9 1.487(4) . ?
N2 C2 1.454(4) . ?
N2 C3 1.516(4) . ?
N2 C10 1.493(4) . ?
N3 C4 1.467(3) . ?
N3 C5 1.510(4) . ?
N3 C11 1.480(3) . ?
N4 C6 1.467(4) . ?
N4 C7 1.504(4) . ?
N4 C12 1.476(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.498(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.505(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(4) . ?
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 . ?
Sr1 H1 2.40(3) . ?
Sr1 H2 2.42(3) . ?
Sr1 N5A 2.666(4) . ?
Sr1 N6A 2.823(6) . ?
Sr1 N7A 2.666(3) . ?
Sr1 N8A 2.704(3) . ?
Sr1 C21A 3.356(3) . ?
Sr1 C23A 3.420(4) . ?
Sr1 O1A 2.491(9) . ?
N5A C13A 1.444(9) . ?
N5A C20A 1.486(5) . ?
N5A C21A 1.481(6) . ?
N6A C14A 1.470(7) . ?
N6A C15A 1.498(8) . ?
N6A C22A 1.473(8) . ?
N7A C16A 1.488(6) . ?
N7A C17A 1.491(5) . ?
N7A C23A 1.477(5) . ?
N8A C18A 1.489(5) . ?
N8A C19A 1.483(5) . ?
N8A C24A 1.458(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.503(9) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.512(8) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.503(6) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.513(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A 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 . ?
O1A C25A 1.452(8) . ?
O1A C28A 1.451(8) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.512(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.544(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.505(8) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
Ca2 H1 2.40(3) . ?
Ca2 H2 2.42(3) . ?
Ca2 N5B 2.63(2) . ?
Ca2 N6B 2.56(3) . ?
Ca2 N7B 2.816(15) . ?
Ca2 N8B 2.660(14) . ?
Ca2 O1B 2.532(18) . ?
N5B C13B 1.61(4) . ?
N5B C20B 1.39(2) . ?
N5B C21B 1.34(3) . ?
N6B C14B 1.47(5) . ?
N6B C15B 1.41(4) . ?
N6B C22B 1.58(5) . ?
N7B C16B 1.48(2) . ?
N7B C17B 1.462(19) . ?
N7B C23B 1.46(2) . ?
N8B C18B 1.488(16) . ?
N8B C19B 1.495(18) . ?
N8B C24B 1.42(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.50(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.48(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.51(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.460(19) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 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 . ?
O1B C25B 1.453(14) . ?
O1B C28B 1.450(18) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.528(12) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.575(15) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.506(17) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
B1 C29 1.651(3) . ?
B1 C37 1.649(3) . ?
B1 C45 1.648(4) . ?
B1 C53 1.661(3) . ?
C29 C30 1.402(3) . ?
C29 C34 1.408(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 C32 1.393(4) . ?
C31 C35 1.517(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 C34 1.385(3) . ?
C33 C36 1.513(4) . ?
C34 H34 0.9500 . ?
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 C38 1.399(3) . ?
C37 C42 1.415(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(3) . ?
C39 C40 1.390(3) . ?
C39 C43 1.513(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(4) . ?
C41 C42 1.390(3) . ?
C41 C44 1.510(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.410(3) . ?
C45 C50 1.404(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(4) . ?
C47 C48 1.398(4) . ?
C47 C51 1.508(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(4) . ?
C49 C50 1.394(3) . ?
C49 C52 1.516(4) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.407(3) . ?
C53 C58 1.406(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.397(3) . ?
C55 C56 1.392(3) . ?
C55 C59 1.513(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(3) . ?
C57 C58 1.391(3) . ?
C57 C60 1.517(3) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
B2 C61 1.653(3) . ?
B2 C69 1.661(4) . ?
B2 C77 1.646(4) . ?
B2 C85 1.648(4) . ?
C61 C62 1.398(3) . ?
C61 C66 1.401(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(3) . ?
C63 C64 1.385(4) . ?
C63 C67 1.511(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.394(4) . ?
C65 C66 1.396(3) . ?
C65 C68 1.508(4) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.403(3) . ?
C69 C74 1.397(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.399(4) . ?
C71 C72 1.382(5) . ?
C71 C75 1.522(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.377(4) . ?
C73 C74 1.402(4) . ?
C73 C76 1.515(4) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.409(3) . ?
C77 C82 1.405(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(4) . ?
C79 C80 1.389(4) . ?
C79 C83 1.521(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.376(4) . ?
C81 C82 1.391(4) . ?
C81 C84 1.517(4) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.403(3) . ?
C85 C90 1.401(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.396(3) . ?
C87 C88 1.389(4) . ?
C87 C91 1.511(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.389(4) . ?
C89 C90 1.397(4) . ?
C89 C92 1.518(4) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O2 C93 1.443(4) . ?
O2 C96 1.432(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.492(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.501(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.519(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O3 C97 1.428(3) . ?
O3 C100 1.445(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.526(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.524(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.488(4) . ?
C100 H101 0.9900 . ?
C100 H102 0.9900 . ?
O4 C101 1.395(12) . ?
O4 C104 1.40(2) . ?
C101 H103 0.9900 . ?
C101 H104 0.9900 . ?
C101 C102 1.486(17) . ?
C102 H105 0.9900 . ?
C102 H106 0.9900 . ?
C102 C103 1.50(2) . ?
C103 H107 0.9900 . ?
C103 H108 0.9900 . ?
C103 C104 1.51(2) . ?
C104 H109 0.9900 . ?
C104 H110 0.9900 . ?

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 Ca1 H2 77.5(11) . . ?
N1 Ca1 H1 143.5(8) . . ?
N1 Ca1 H2 94.6(8) . . ?
N1 Ca1 N2 72.18(8) . . ?
N1 Ca1 N3 111.84(8) . . ?
N1 Ca1 N4 71.54(8) . . ?
N1 Ca1 Sr1 123.58(6) . . ?
N1 Ca1 Ca2 123.58(6) . . ?
N2 Ca1 H1 142.9(8) . . ?
N2 Ca1 H2 93.3(7) . . ?
N2 Ca1 Sr1 124.70(6) . . ?
N2 Ca1 Ca2 124.70(6) . . ?
N3 Ca1 H1 94.6(8) . . ?
N3 Ca1 H2 141.6(8) . . ?
N3 Ca1 N2 70.49(8) . . ?
N3 Ca1 N4 73.08(8) . . ?
N3 Ca1 Sr1 124.58(5) . . ?
N3 Ca1 Ca2 124.58(5) . . ?
N4 Ca1 H1 94.1(8) . . ?
N4 Ca1 H2 144.1(8) . . ?
N4 Ca1 N2 112.34(8) . . ?
N4 Ca1 Sr1 122.95(5) . . ?
N4 Ca1 Ca2 122.95(5) . . ?
Sr1 Ca1 H1 38.4(8) . . ?
Sr1 Ca1 H2 39.1(7) . . ?
Ca2 Ca1 H1 38.4(8) . . ?
Ca2 Ca1 H2 39.1(7) . . ?
C1 N1 Ca1 106.39(18) . . ?
C8 N1 Ca1 109.77(18) . . ?
C8 N1 C1 110.9(2) . . ?
C8 N1 C9 110.6(3) . . ?
C9 N1 Ca1 110.48(18) . . ?
C9 N1 C1 108.6(2) . . ?
C2 N2 Ca1 107.29(17) . . ?
C2 N2 C3 109.6(2) . . ?
C2 N2 C10 110.2(2) . . ?
C3 N2 Ca1 108.11(16) . . ?
C10 N2 Ca1 113.07(18) . . ?
C10 N2 C3 108.6(2) . . ?
C4 N3 Ca1 111.38(17) . . ?
C4 N3 C5 110.1(2) . . ?
C4 N3 C11 108.9(2) . . ?
C5 N3 Ca1 106.00(16) . . ?
C11 N3 Ca1 112.34(17) . . ?
C11 N3 C5 108.1(2) . . ?
C6 N4 Ca1 107.37(16) . . ?
C6 N4 C7 109.2(2) . . ?
C6 N4 C12 109.8(2) . . ?
C7 N4 Ca1 108.88(17) . . ?
C12 N4 Ca1 112.50(17) . . ?
C12 N4 C7 109.1(2) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 N1 113.0(2) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 111.4(3) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 N2 113.2(2) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N3 C4 C3 111.0(2) . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 N3 113.3(2) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N4 C6 C5 112.6(2) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
N4 C7 C8 113.0(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C8 C7 112.8(3) . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
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 . . ?
Ca1 Sr1 H1 35.0(7) . . ?
Ca1 Sr1 H2 35.7(7) . . ?
H1 Sr1 H2 70.6(10) . . ?
N5A Sr1 Ca1 119.05(10) . . ?
N5A Sr1 H1 86.8(7) . . ?
N5A Sr1 H2 147.1(7) . . ?
N5A Sr1 N6A 65.59(16) . . ?
N5A Sr1 N7A 102.82(13) . . ?
N5A Sr1 N8A 67.93(13) . . ?
N5A Sr1 C21A 25.30(12) . . ?
N5A Sr1 C23A 126.56(12) . . ?
N6A Sr1 Ca1 166.66(13) . . ?
N6A Sr1 H1 141.2(7) . . ?
N6A Sr1 H2 144.9(7) . . ?
N6A Sr1 C21A 74.49(14) . . ?
N6A Sr1 C23A 85.64(14) . . ?
N7A Sr1 Ca1 120.27(8) . . ?
N7A Sr1 H1 148.8(7) . . ?
N7A Sr1 H2 86.8(7) . . ?
N7A Sr1 N6A 67.86(14) . . ?
N7A Sr1 N8A 68.48(13) . . ?
N7A Sr1 C21A 126.95(10) . . ?
N7A Sr1 C23A 24.29(10) . . ?
N8A Sr1 Ca1 89.04(7) . . ?
N8A Sr1 H1 88.6(7) . . ?
N8A Sr1 H2 87.4(7) . . ?
N8A Sr1 N6A 104.14(15) . . ?
N8A Sr1 C21A 86.83(11) . . ?
N8A Sr1 C23A 77.90(12) . . ?
C21A Sr1 Ca1 104.66(7) . . ?
C21A Sr1 H1 69.7(7) . . ?
C21A Sr1 H2 140.0(7) . . ?
C21A Sr1 C23A 151.20(10) . . ?
C23A Sr1 Ca1 99.41(7) . . ?
C23A Sr1 H1 133.2(7) . . ?
C23A Sr1 H2 64.2(7) . . ?
O1A Sr1 Ca1 84.7(2) . . ?
O1A Sr1 H1 88.6(7) . . ?
O1A Sr1 H2 85.1(7) . . ?
O1A Sr1 N5A 118.93(18) . . ?
O1A Sr1 N6A 82.3(2) . . ?
O1A Sr1 N7A 111.3(2) . . ?
O1A Sr1 N8A 172.44(19) . . ?
O1A Sr1 C21A 98.81(15) . . ?
O1A Sr1 C23A 98.96(17) . . ?
C13A N5A Sr1 115.3(4) . . ?
C13A N5A C20A 111.4(4) . . ?
C13A N5A C21A 108.6(4) . . ?
C20A N5A Sr1 108.8(3) . . ?
C21A N5A Sr1 104.4(3) . . ?
C21A N5A C20A 107.9(4) . . ?
C14A N6A Sr1 108.2(4) . . ?
C14A N6A C15A 110.6(5) . . ?
C14A N6A C22A 109.2(5) . . ?
C15A N6A Sr1 106.5(4) . . ?
C22A N6A Sr1 110.5(4) . . ?
C22A N6A C15A 111.7(6) . . ?
C16A N7A Sr1 110.2(2) . . ?
C16A N7A C17A 110.4(3) . . ?
C17A N7A Sr1 110.9(3) . . ?
C23A N7A Sr1 107.8(2) . . ?
C23A N7A C16A 107.5(4) . . ?
C23A N7A C17A 109.9(3) . . ?
C18A N8A Sr1 108.0(3) . . ?
C19A N8A Sr1 110.0(2) . . ?
C19A N8A C18A 111.9(3) . . ?
C24A N8A Sr1 108.7(2) . . ?
C24A N8A C18A 109.2(3) . . ?
C24A N8A C19A 109.0(4) . . ?
N5A C13A H13A 109.0 . . ?
N5A C13A H13B 109.0 . . ?
N5A C13A C14A 113.0(5) . . ?
H13A C13A H13B 107.8 . . ?
C14A C13A H13A 109.0 . . ?
C14A C13A H13B 109.0 . . ?
N6A C14A C13A 114.6(5) . . ?
N6A C14A H14A 108.6 . . ?
N6A C14A H14B 108.6 . . ?
C13A C14A H14A 108.6 . . ?
C13A C14A H14B 108.6 . . ?
H14A C14A H14B 107.6 . . ?
N6A C15A H15A 109.0 . . ?
N6A C15A H15B 109.0 . . ?
N6A C15A C16A 113.0(5) . . ?
H15A C15A H15B 107.8 . . ?
C16A C15A H15A 109.0 . . ?
C16A C15A H15B 109.0 . . ?
N7A C16A C15A 113.2(5) . . ?
N7A C16A H16A 108.9 . . ?
N7A C16A H16B 108.9 . . ?
C15A C16A H16A 108.9 . . ?
C15A C16A H16B 108.9 . . ?
H16A C16A H16B 107.8 . . ?
N7A C17A H17A 109.0 . . ?
N7A C17A H17B 109.0 . . ?
N7A C17A C18A 112.9(3) . . ?
H17A C17A H17B 107.8 . . ?
C18A C17A H17A 109.0 . . ?
C18A C17A H17B 109.0 . . ?
N8A C18A C17A 113.5(3) . . ?
N8A C18A H18A 108.9 . . ?
N8A C18A H18B 108.9 . . ?
C17A C18A H18A 108.9 . . ?
C17A C18A H18B 108.9 . . ?
H18A C18A H18B 107.7 . . ?
N8A C19A H19A 109.1 . . ?
N8A C19A H19B 109.1 . . ?
N8A C19A C20A 112.4(3) . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A H19A 109.1 . . ?
C20A C19A H19B 109.1 . . ?
N5A C20A C19A 111.3(4) . . ?
N5A C20A H20A 109.4 . . ?
N5A C20A H20B 109.4 . . ?
C19A C20A H20A 109.4 . . ?
C19A C20A H20B 109.4 . . ?
H20A C20A H20B 108.0 . . ?
Sr1 C21A H21A 79.2 . . ?
Sr1 C21A H21B 159.5 . . ?
Sr1 C21A H21C 83.6 . . ?
N5A C21A Sr1 50.3(2) . . ?
N5A C21A H21A 109.5 . . ?
N5A C21A H21B 109.5 . . ?
N5A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N6A C22A H22A 109.5 . . ?
N6A C22A H22B 109.5 . . ?
N6A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Sr1 C23A H23A 83.5 . . ?
Sr1 C23A H23B 82.0 . . ?
Sr1 C23A H23C 157.4 . . ?
N7A C23A Sr1 47.93(17) . . ?
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 . . ?
N8A C24A H24A 109.5 . . ?
N8A C24A H24B 109.5 . . ?
N8A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C25A O1A Sr1 119.3(4) . . ?
C28A O1A Sr1 129.6(5) . . ?
C28A O1A C25A 109.0(6) . . ?
O1A C25A H25A 110.4 . . ?
O1A C25A H25B 110.4 . . ?
O1A C25A C26A 106.6(5) . . ?
H25A C25A H25B 108.6 . . ?
C26A C25A H25A 110.4 . . ?
C26A C25A H25B 110.4 . . ?
C25A C26A H26A 111.1 . . ?
C25A C26A H26B 111.1 . . ?
C25A C26A C27A 103.3(4) . . ?
H26A C26A H26B 109.1 . . ?
C27A C26A H26A 111.1 . . ?
C27A C26A H26B 111.1 . . ?
C26A C27A H27A 111.3 . . ?
C26A C27A H27B 111.3 . . ?
H27A C27A H27B 109.2 . . ?
C28A C27A C26A 102.2(4) . . ?
C28A C27A H27A 111.3 . . ?
C28A C27A H27B 111.3 . . ?
O1A C28A C27A 103.1(5) . . ?
O1A C28A H28A 111.1 . . ?
O1A C28A H28B 111.1 . . ?
C27A C28A H28A 111.1 . . ?
C27A C28A H28B 111.1 . . ?
H28A C28A H28B 109.1 . . ?
Ca1 Ca2 H1 35.0(7) . . ?
Ca1 Ca2 H2 35.7(7) . . ?
H1 Ca2 H2 70.6(10) . . ?
N5B Ca2 Ca1 116.1(5) . . ?
N5B Ca2 H1 86.1(8) . . ?
N5B Ca2 H2 140.5(8) . . ?
N5B Ca2 N7B 105.6(6) . . ?
N5B Ca2 N8B 70.2(4) . . ?
N6B Ca2 Ca1 166.4(8) . . ?
N6B Ca2 H1 139.9(10) . . ?
N6B Ca2 H2 146.2(10) . . ?
N6B Ca2 N5B 69.2(9) . . ?
N6B Ca2 N7B 64.1(8) . . ?
N6B Ca2 N8B 102.1(8) . . ?
N7B Ca2 Ca1 123.0(3) . . ?
N7B Ca2 H1 155.9(8) . . ?
N7B Ca2 H2 87.7(8) . . ?
N8B Ca2 Ca1 91.5(3) . . ?
N8B Ca2 H1 98.2(8) . . ?
N8B Ca2 H2 81.7(8) . . ?
N8B Ca2 N7B 67.4(4) . . ?
O1B Ca2 Ca1 86.9(5) . . ?
O1B Ca2 H1 84.5(8) . . ?
O1B Ca2 H2 92.9(8) . . ?
O1B Ca2 N5B 116.8(5) . . ?
O1B Ca2 N6B 79.6(9) . . ?
O1B Ca2 N7B 107.8(5) . . ?
O1B Ca2 N8B 172.8(4) . . ?
C13B N5B Ca2 108.9(14) . . ?
C20B N5B Ca2 108.4(13) . . ?
C20B N5B C13B 105.2(17) . . ?
C21B N5B Ca2 105.2(16) . . ?
C21B N5B C13B 112.7(19) . . ?
C21B N5B C20B 116(2) . . ?
C14B N6B Ca2 114(2) . . ?
C14B N6B C22B 96(3) . . ?
C15B N6B Ca2 122(2) . . ?
C15B N6B C14B 103(3) . . ?
C15B N6B C22B 97(3) . . ?
C22B N6B Ca2 120(2) . . ?
C16B N7B Ca2 108.9(13) . . ?
C17B N7B Ca2 110.1(9) . . ?
C17B N7B C16B 110.2(14) . . ?
C23B N7B Ca2 108.2(10) . . ?
C23B N7B C16B 110.4(15) . . ?
C23B N7B C17B 108.9(13) . . ?
C18B N8B Ca2 110.8(8) . . ?
C18B N8B C19B 111.6(12) . . ?
C19B N8B Ca2 104.6(9) . . ?
C24B N8B Ca2 109.8(12) . . ?
C24B N8B C18B 110.1(14) . . ?
C24B N8B C19B 109.8(14) . . ?
N5B C13B H13C 109.5 . . ?
N5B C13B H13D 109.5 . . ?
H13C C13B H13D 108.1 . . ?
C14B C13B N5B 111(3) . . ?
C14B C13B H13C 109.5 . . ?
C14B C13B H13D 109.5 . . ?
N6B C14B C13B 110(3) . . ?
N6B C14B H14C 109.7 . . ?
N6B C14B H14D 109.7 . . ?
C13B C14B H14C 109.7 . . ?
C13B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
N6B C15B H15C 109.4 . . ?
N6B C15B H15D 109.4 . . ?
N6B C15B C16B 111(3) . . ?
H15C C15B H15D 108.0 . . ?
C16B C15B H15C 109.4 . . ?
C16B C15B H15D 109.4 . . ?
N7B C16B H16C 108.6 . . ?
N7B C16B H16D 108.6 . . ?
C15B C16B N7B 115(2) . . ?
C15B C16B H16C 108.6 . . ?
C15B C16B H16D 108.6 . . ?
H16C C16B H16D 107.6 . . ?
N7B C17B H17C 108.7 . . ?
N7B C17B H17D 108.7 . . ?
N7B C17B C18B 114.2(13) . . ?
H17C C17B H17D 107.6 . . ?
C18B C17B H17C 108.7 . . ?
C18B C17B H17D 108.7 . . ?
N8B C18B C17B 116.8(12) . . ?
N8B C18B H18C 108.1 . . ?
N8B C18B H18D 108.1 . . ?
C17B C18B H18C 108.1 . . ?
C17B C18B H18D 108.1 . . ?
H18C C18B H18D 107.3 . . ?
N8B C19B H19C 108.3 . . ?
N8B C19B H19D 108.3 . . ?
H19C C19B H19D 107.4 . . ?
C20B C19B N8B 115.8(13) . . ?
C20B C19B H19C 108.3 . . ?
C20B C19B H19D 108.3 . . ?
N5B C20B C19B 116.6(15) . . ?
N5B C20B H20C 108.1 . . ?
N5B C20B H20D 108.1 . . ?
C19B C20B H20C 108.1 . . ?
C19B C20B H20D 108.1 . . ?
H20C C20B H20D 107.3 . . ?
N5B C21B H21D 109.5 . . ?
N5B C21B H21E 109.5 . . ?
N5B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N6B C22B H22D 109.5 . . ?
N6B C22B H22E 109.5 . . ?
N6B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 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 . . ?
N8B C24B H24D 109.5 . . ?
N8B C24B H24E 109.5 . . ?
N8B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C25B O1B Ca2 120.5(9) . . ?
C28B O1B Ca2 126.5(8) . . ?
C28B O1B C25B 110.4(12) . . ?
O1B C25B H25C 110.4 . . ?
O1B C25B H25D 110.4 . . ?
O1B C25B C26B 106.7(10) . . ?
H25C C25B H25D 108.6 . . ?
C26B C25B H25C 110.4 . . ?
C26B C25B H25D 110.4 . . ?
C25B C26B H26C 111.5 . . ?
C25B C26B H26D 111.5 . . ?
C25B C26B C27B 101.5(8) . . ?
H26C C26B H26D 109.3 . . ?
C27B C26B H26C 111.5 . . ?
C27B C26B H26D 111.5 . . ?
C26B C27B H27C 111.3 . . ?
C26B C27B H27D 111.3 . . ?
H27C C27B H27D 109.2 . . ?
C28B C27B C26B 102.2(10) . . ?
C28B C27B H27C 111.3 . . ?
C28B C27B H27D 111.3 . . ?
O1B C28B C27B 104.6(11) . . ?
O1B C28B H28C 110.8 . . ?
O1B C28B H28D 110.8 . . ?
C27B C28B H28C 110.8 . . ?
C27B C28B H28D 110.8 . . ?
H28C C28B H28D 108.9 . . ?
C29 B1 C53 109.63(19) . . ?
C37 B1 C29 110.21(19) . . ?
C37 B1 C53 109.30(19) . . ?
C45 B1 C29 109.61(19) . . ?
C45 B1 C37 108.26(19) . . ?
C45 B1 C53 109.81(19) . . ?
C30 C29 B1 123.2(2) . . ?
C30 C29 C34 114.9(2) . . ?
C34 C29 B1 121.9(2) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 C29 123.5(2) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C32 118.8(2) . . ?
C30 C31 C35 120.4(2) . . ?
C32 C31 C35 120.8(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C36 120.0(2) . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 C36 121.0(2) . . ?
C29 C34 H34 118.3 . . ?
C33 C34 C29 123.5(2) . . ?
C33 C34 H34 118.3 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 B1 123.4(2) . . ?
C38 C37 C42 115.2(2) . . ?
C42 C37 B1 121.2(2) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 123.1(2) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 C43 120.9(2) . . ?
C40 C39 C38 119.0(2) . . ?
C40 C39 C43 120.0(2) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(2) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C44 120.5(2) . . ?
C42 C41 C40 118.5(2) . . ?
C42 C41 C44 121.0(2) . . ?
C37 C42 H42 118.3 . . ?
C41 C42 C37 123.5(2) . . ?
C41 C42 H42 118.3 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 B1 120.9(2) . . ?
C50 C45 B1 124.2(2) . . ?
C50 C45 C46 114.8(2) . . ?
C45 C46 H46 118.1 . . ?
C47 C46 C45 123.9(2) . . ?
C47 C46 H46 118.1 . . ?
C46 C47 C48 118.5(2) . . ?
C46 C47 C51 120.9(3) . . ?
C48 C47 C51 120.6(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.5(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 119.2(2) . . ?
C48 C49 C52 119.7(2) . . ?
C50 C49 C52 121.1(2) . . ?
C45 C50 H50 118.5 . . ?
C49 C50 C45 123.1(2) . . ?
C49 C50 H50 118.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 B1 123.1(2) . . ?
C58 C53 B1 121.7(2) . . ?
C58 C53 C54 115.2(2) . . ?
C53 C54 H54 118.4 . . ?
C55 C54 C53 123.2(2) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 C59 121.4(2) . . ?
C56 C55 C54 118.6(2) . . ?
C56 C55 C59 120.0(2) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.9(2) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C58 118.6(2) . . ?
C56 C57 C60 120.1(2) . . ?
C58 C57 C60 121.2(2) . . ?
C53 C58 H58 118.3 . . ?
C57 C58 C53 123.5(2) . . ?
C57 C58 H58 118.3 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 B2 C69 108.1(2) . . ?
C77 B2 C61 111.76(19) . . ?
C77 B2 C69 112.1(2) . . ?
C77 B2 C85 108.3(2) . . ?
C85 B2 C61 107.09(19) . . ?
C85 B2 C69 109.33(19) . . ?
C62 C61 B2 123.4(2) . . ?
C62 C61 C66 115.3(2) . . ?
C66 C61 B2 121.3(2) . . ?
C61 C62 H62 118.5 . . ?
C61 C62 C63 123.1(2) . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C67 120.0(2) . . ?
C64 C63 C62 118.8(2) . . ?
C64 C63 C67 121.2(2) . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 120.9(2) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 118.1(2) . . ?
C64 C65 C68 120.8(2) . . ?
C66 C65 C68 121.2(3) . . ?
C61 C66 H66 118.1 . . ?
C65 C66 C61 123.8(2) . . ?
C65 C66 H66 118.1 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 B2 124.5(2) . . ?
C74 C69 B2 120.4(2) . . ?
C74 C69 C70 114.9(2) . . ?
C69 C70 H70 118.5 . . ?
C71 C70 C69 123.0(3) . . ?
C71 C70 H70 118.5 . . ?
C70 C71 C75 119.6(3) . . ?
C72 C71 C70 119.2(3) . . ?
C72 C71 C75 121.2(3) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.7(3) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 C74 118.6(3) . . ?
C72 C73 C76 120.9(3) . . ?
C74 C73 C76 120.4(3) . . ?
C69 C74 C73 123.7(2) . . ?
C69 C74 H74 118.2 . . ?
C73 C74 H74 118.2 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 B2 120.6(2) . . ?
C82 C77 B2 125.6(2) . . ?
C82 C77 C78 113.7(2) . . ?
C77 C78 H78 117.9 . . ?
C79 C78 C77 124.2(2) . . ?
C79 C78 H78 117.9 . . ?
C78 C79 C80 118.7(2) . . ?
C78 C79 C83 121.7(3) . . ?
C80 C79 C83 119.6(3) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.3(3) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 C82 119.2(3) . . ?
C80 C81 C84 120.6(3) . . ?
C82 C81 C84 120.2(3) . . ?
C77 C82 H82 118.1 . . ?
C81 C82 C77 123.7(3) . . ?
C81 C82 H82 118.1 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 B2 123.3(2) . . ?
C90 C85 B2 120.6(2) . . ?
C90 C85 C86 115.6(2) . . ?
C85 C86 H86 118.5 . . ?
C87 C86 C85 123.1(2) . . ?
C87 C86 H86 118.5 . . ?
C86 C87 C91 120.5(2) . . ?
C88 C87 C86 118.9(2) . . ?
C88 C87 C91 120.6(2) . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.4(2) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 C90 119.1(2) . . ?
C88 C89 C92 120.6(2) . . ?
C90 C89 C92 120.3(2) . . ?
C85 C90 H90 118.6 . . ?
C89 C90 C85 122.9(2) . . ?
C89 C90 H90 118.6 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C96 O2 C93 107.9(3) . . ?
O2 C93 H93A 110.7 . . ?
O2 C93 H93B 110.7 . . ?
O2 C93 C94 105.2(3) . . ?
H93A C93 H93B 108.8 . . ?
C94 C93 H93A 110.7 . . ?
C94 C93 H93B 110.7 . . ?
C93 C94 H94A 110.5 . . ?
C93 C94 H94B 110.5 . . ?
C93 C94 C95 106.3(3) . . ?
H94A C94 H94B 108.7 . . ?
C95 C94 H94A 110.5 . . ?
C95 C94 H94B 110.5 . . ?
C94 C95 H95A 110.9 . . ?
C94 C95 H95B 110.9 . . ?
C94 C95 C96 104.2(3) . . ?
H95A C95 H95B 108.9 . . ?
C96 C95 H95A 110.9 . . ?
C96 C95 H95B 110.9 . . ?
O2 C96 C95 108.0(3) . . ?
O2 C96 H96A 110.1 . . ?
O2 C96 H96B 110.1 . . ?
C95 C96 H96A 110.1 . . ?
C95 C96 H96B 110.1 . . ?
H96A C96 H96B 108.4 . . ?
C97 O3 C100 107.8(2) . . ?
O3 C97 H97A 110.3 . . ?
O3 C97 H97B 110.3 . . ?
O3 C97 C98 107.1(2) . . ?
H97A C97 H97B 108.6 . . ?
C98 C97 H97A 110.3 . . ?
C98 C97 H97B 110.3 . . ?
C97 C98 H98A 110.9 . . ?
C97 C98 H98B 110.9 . . ?
H98A C98 H98B 108.9 . . ?
C99 C98 C97 104.4(2) . . ?
C99 C98 H98A 110.9 . . ?
C99 C98 H98B 110.9 . . ?
C98 C99 H99A 111.2 . . ?
C98 C99 H99B 111.2 . . ?
H99A C99 H99B 109.2 . . ?
C100 C99 C98 102.6(2) . . ?
C100 C99 H99A 111.2 . . ?
C100 C99 H99B 111.2 . . ?
O3 C100 C99 105.3(2) . . ?
O3 C100 H101 110.7 . . ?
O3 C100 H102 110.7 . . ?
C99 C100 H101 110.7 . . ?
C99 C100 H102 110.7 . . ?
H101 C100 H102 108.8 . . ?
C101 O4 C104 104.5(12) . . ?
O4 C101 H103 110.5 . . ?
O4 C101 H104 110.5 . . ?
O4 C101 C102 106.1(11) . . ?
H103 C101 H104 108.7 . . ?
C102 C101 H103 110.5 . . ?
C102 C101 H104 110.5 . . ?
C101 C102 H105 110.9 . . ?
C101 C102 H106 110.9 . . ?
C101 C102 C103 104.2(15) . . ?
H105 C102 H106 108.9 . . ?
C103 C102 H105 110.9 . . ?
C103 C102 H106 110.9 . . ?
C102 C103 H107 111.2 . . ?
C102 C103 H108 111.2 . . ?
C102 C103 C104 103.0(13) . . ?
H107 C103 H108 109.1 . . ?
C104 C103 H107 111.2 . . ?
C104 C103 H108 111.2 . . ?
O4 C104 C103 106.4(15) . . ?
O4 C104 H109 110.4 . . ?
O4 C104 H110 110.4 . . ?
C103 C104 H109 110.4 . . ?
C103 C104 H110 110.4 . . ?
H109 C104 H110 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT305_jo00717neu          
;
PROBLEM: Isolated Hydrogen Atom (Outside Bond Range ??) H1 Check
RESPONSE: H1 and H2 are hydride atoms and bonded to the metal 
centers calcium (and strontium)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_4revised
_database_code_depnum_ccdc_archive 'CCDC 2078069'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            'compound 4'
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H95.97 I0.03 N12 O Sr3), 4(C32 H36 B)'
_chemical_formula_sum            'C228 H375.93 B4 I0.07 N24 O7 Sr6'
_chemical_formula_weight         4143.28
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.2794(2)
_cell_length_b                   24.7939(4)
_cell_length_c                   28.3335(5)
_cell_angle_alpha                109.8730(12)
_cell_angle_beta                 90.2679(12)
_cell_angle_gamma                90.7112(12)
_cell_volume                     11414.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    87938
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.45
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31137
_reflns_number_total             42045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.005
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_chemica_formula_moiety          
'2(C40H95.96I0.04 N12 O Sr3),4(C32 H36 B),5(C4 H8 O)'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT201_4revised            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 3 Report
RESPONSE: We prefer to assign isotropic displacement parameters 
to this disordered group.
;
_vrf_PLAT305_4revised            
;
PROBLEM: Isolated Hydrogen Atom (Outside Bond Range ??) H1 Check
RESPONSE: The structure associated with this CIF contains bridging 
hydride ligands with M--H distances between 2.415(17) and 
2.458(18) Angstroem.
;
