#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:12:56 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128386
loop_
_publ_author_name
'Höllerhage, Thomas'
'Carpentier, Ambre'
'Spaniol, Thomas P.'
'Maron, Laurent'
'Englert, Ulli'
'Okuda, Jun'
_publ_section_title
;
 Cationic strontium hydride complexes supported by an NNNN-type
 macrocycle.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6316
_journal_page_last               6319
_journal_paper_doi               10.1039/d1cc02040d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'2(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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7303(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.3924(3)
_cell_length_b                   12.75071(15)
_cell_length_c                   35.5684(4)
_cell_measurement_reflns_used    58965
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.58
_cell_measurement_theta_min      4.31
_cell_volume                     9943.4(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 '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_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_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
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_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
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049
_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_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0431
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11925
_reflns_number_total             18680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02040d2.cif
_cod_data_source_block           jo00717neu
_cod_depositor_comments
'Adding full bibliography for 7128384--7128387.cif.'
_cod_database_code               7128386
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.557
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_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
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'
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 . . ?
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 . ?
