#------------------------------------------------------------------------------
#$Date: 2022-03-10 01:57:55 +0200 (Thu, 10 Mar 2022) $
#$Revision: 273576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709710.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_7709710
loop_
_publ_author_name
'Dudkin, Semyon V.'
'Chuprin, Alexander S.'
'Belova, Svetlana'
'Vologzhanina, Anna V. V.'
'Zubavichus, Yan V.'
'Kaletina, Polina M.'
'Shundrina, Inna'
'Bagryanskaya, Elena'
'Voloshin, Yan Z.'
_publ_section_title
;
 Hybrid Iron(II) Phthalocyaninoclathrochelates with Terminal Reactive
 Vinyl Group and their Organo-Inorganic Polymeric Derivatives: Synthetic
 Approaches, X-ray Structures and Copolymerization with Styrene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04187H
_journal_year                    2022
_chemical_formula_moiety         'C52 H41 B Fe N14 O6 Zr, C6 H6, C8 H18'
_chemical_formula_sum            'C66 H65 B Fe N14 O6 Zr'
_chemical_formula_weight         1308.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.23(3)
_cell_angle_beta                 97.04(3)
_cell_angle_gamma                94.21(3)
_cell_formula_units_Z            2
_cell_length_a                   12.904(3)
_cell_length_b                   13.289(3)
_cell_length_c                   17.715(4)
_cell_measurement_reflns_used    891
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      3.12
_cell_volume                     3003.2(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54921
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.903
_diffrn_reflns_theta_min         2.619
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/isooctane'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0235(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1100P)²+6.2147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10651
_reflns_number_total             12626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04187h2.cif
_cod_data_source_block           sd206a
_cod_original_cell_volume        3003.4(11)
_cod_database_code               7709710
_shelxl_version_number           2014-3
_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   0.930
_shelx_estimated_absorpt_t_min   0.900
_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. Others
 Fixed Sof: H10S(0.75) H10A(0.25) C9S(0.75) H9SA(0.75) H9SB(0.75) C11S(0.75)
 H11A(0.75) H11B(0.75) H11C(0.75) C13S(0.75) H13A(0.75) H13B(0.75) H13C(0.75)
 C9T(0.25) H9TA(0.25) H9TB(0.25) C11T(0.25) H11D(0.25) H11E(0.25) H11F(0.25)
 C13T(0.25) H13D(0.25) H13E(0.25) H13F(0.25)
3.a Ternary CH refined with riding coordinates:
 C10S(H10S), C10S(H10A)
3.b Secondary CH2 refined with riding coordinates:
 C9S(H9SA,H9SB), C9T(H9TA,H9TB)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24),
 C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40),
  C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
3.d X=CH2 refined with riding coordinates:
 C20(H20A,H20B)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12A,H12B,H12C), C7S(H7SA,H7SB,H7SC), C12S(H12D,H12E,H12F),
 C14S(H14A,H14B,H14C), C11S(H11A,H11B,H11C), C13S(H13A,H13B,H13C), C11T(H11D,
 H11E,H11F), C13T(H13D,H13E,H13F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.36282(2) 0.42510(2) 0.79199(2) 0.02339(12) Uani 1 1 d . . . . .
Fe1 Fe 0.33118(4) 0.21795(4) 0.63565(3) 0.02431(14) Uani 1 1 d . . . . .
O1 O 0.39767(19) 0.0347(2) 0.56714(14) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.35841(18) 0.2668(2) 0.79890(13) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.20812(19) 0.0542(2) 0.54617(14) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.24059(18) 0.38956(19) 0.70237(13) 0.0275(5) Uani 1 1 d . . . . .
O5 O 0.3287(2) 0.1568(2) 0.47714(14) 0.0297(5) Uani 1 1 d . . . . .
O6 O 0.45788(18) 0.3964(2) 0.70859(13) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.4034(2) 0.0973(2) 0.63182(17) 0.0286(6) Uani 1 1 d . . . . .
N2 N 0.3729(2) 0.2004(2) 0.74224(16) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.2081(2) 0.1353(2) 0.59620(16) 0.0269(6) Uani 1 1 d . . . . .
N4 N 0.2241(2) 0.2987(2) 0.66351(16) 0.0264(6) Uani 1 1 d . . . . .
N5 N 0.3617(2) 0.2299(2) 0.53384(17) 0.0285(6) Uani 1 1 d . . . . .
N6 N 0.4319(2) 0.3333(2) 0.64607(16) 0.0257(6) Uani 1 1 d . . . . .
N7 N 0.4367(2) 0.4044(2) 0.91246(16) 0.0256(6) Uani 1 1 d . . . . .
N8 N 0.6157(2) 0.4738(2) 0.90870(16) 0.0252(6) Uani 1 1 d . . . . .
N9 N 0.4969(2) 0.5473(2) 0.81264(16) 0.0239(6) Uani 1 1 d . . . . .
N10 N 0.4365(2) 0.6675(2) 0.72005(16) 0.0263(6) Uani 1 1 d . . . . .
N11 N 0.2900(2) 0.5708(2) 0.76283(16) 0.0261(6) Uani 1 1 d . . . . .
N12 N 0.1126(2) 0.5330(2) 0.79151(17) 0.0293(6) Uani 1 1 d . . . . .
N13 N 0.2293(2) 0.4268(2) 0.86380(16) 0.0265(6) Uani 1 1 d . . . . .
N14 N 0.2902(2) 0.3165(2) 0.96315(16) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.5067(3) -0.0280(3) 0.6985(2) 0.0347(8) Uani 1 1 d . . . . .
H1A H 0.4597 -0.0838 0.7122 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.5682 -0.0179 0.7372 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.5291 -0.0441 0.6489 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.4508(3) 0.0656(3) 0.6945(2) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.4378(3) 0.1316(3) 0.7597(2) 0.0281(7) Uani 1 1 d . . . . .
C4 C 0.4936(3) 0.1233(3) 0.8379(2) 0.0341(8) Uani 1 1 d . . . . .
H4A H 0.5548 0.1725 0.8460 0.051 Uiso 1 1 calc GR . . . .
H4B H 0.5165 0.0550 0.8433 0.051 Uiso 1 1 calc GR . . . .
H4C H 0.4463 0.1370 0.8756 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.0158(3) 0.1114(3) 0.5717(2) 0.0400(10) Uani 1 1 d . . . . .
H5A H 0.0198 0.0947 0.5178 0.060 Uiso 1 1 calc GR . . . .
H5B H -0.0415 0.1548 0.5761 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.0029 0.0491 0.5981 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.1168(3) 0.1656(3) 0.6069(2) 0.0305(8) Uani 1 1 d . . . . .
C7 C 0.1267(3) 0.2594(3) 0.6514(2) 0.0279(7) Uani 1 1 d . . . . .
C8 C 0.0386(3) 0.3090(3) 0.6804(3) 0.0392(9) Uani 1 1 d . . . . .
H8A H 0.0467 0.3088 0.7361 0.059 Uiso 1 1 calc GR . . . .
H8B H -0.0280 0.2720 0.6597 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.0390 0.3788 0.6645 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.4860(3) 0.2913(3) 0.4477(2) 0.0319(8) Uani 1 1 d . . . . .
H9A H 0.4902 0.2210 0.4304 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.5565 0.3258 0.4563 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.4427 0.3255 0.4088 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.4381(3) 0.2939(3) 0.5202(2) 0.0285(7) Uani 1 1 d . . . . .
C11 C 0.4744(3) 0.3604(3) 0.5857(2) 0.0284(7) Uani 1 1 d . . . . .
C12 C 0.5489(3) 0.4521(3) 0.5886(2) 0.0349(8) Uani 1 1 d . . . . .
H12A H 0.5125 0.5121 0.5997 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.5756 0.4580 0.5393 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.6074 0.4464 0.6286 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.2915(3) -0.0243(3) 0.4400(2) 0.0300(8) Uani 1 1 d . . . . .
C14 C 0.2246(3) -0.0063(3) 0.3742(2) 0.0337(8) Uani 1 1 d . . . . .
H14 H 0.1890 0.0538 0.3725 0.040 Uiso 1 1 calc R . . . .
C15 C 0.2091(3) -0.0740(3) 0.3114(2) 0.0346(8) Uani 1 1 d . . . . .
H15 H 0.1624 -0.0596 0.2681 0.042 Uiso 1 1 calc R . . . .
C16 C 0.2601(3) -0.1618(3) 0.3104(2) 0.0318(8) Uani 1 1 d . . . . .
C17 C 0.3267(3) -0.1814(3) 0.3760(2) 0.0379(9) Uani 1 1 d . . . . .
H17 H 0.3615 -0.2420 0.3777 0.045 Uiso 1 1 calc R . . . .
C18 C 0.3424(3) -0.1134(3) 0.4385(2) 0.0364(8) Uani 1 1 d . . . . .
H18 H 0.3893 -0.1279 0.4816 0.044 Uiso 1 1 calc R . . . .
C19 C 0.2438(3) -0.2316(3) 0.2427(2) 0.0353(8) Uani 1 1 d . . . . .
H19 H 0.1845 -0.2237 0.2065 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3039(3) -0.3044(4) 0.2275(2) 0.0426(10) Uani 1 1 d . . . . .
H20A H 0.3640 -0.3152 0.2619 0.051 Uiso 1 1 calc R . . . .
H20B H 0.2870 -0.3458 0.1821 0.051 Uiso 1 1 calc R . . . .
C21 C 0.3913(3) 0.3395(3) 0.96027(19) 0.0258(7) Uani 1 1 d . . . . .
C22 C 0.4722(3) 0.3015(3) 1.01388(19) 0.0270(7) Uani 1 1 d . . . . .
C23 C 0.4670(3) 0.2344(3) 1.0719(2) 0.0297(7) Uani 1 1 d . . . . .
H23 H 0.4021 0.2025 1.0819 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5607(3) 0.2160(3) 1.1146(2) 0.0314(8) Uani 1 1 d . . . . .
H24 H 0.5602 0.1694 1.1539 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6565(3) 0.2649(3) 1.1007(2) 0.0313(8) Uani 1 1 d . . . . .
H25 H 0.7195 0.2508 1.1307 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6606(3) 0.3335(3) 1.0437(2) 0.0296(7) Uani 1 1 d . . . . .
H26 H 0.7249 0.3680 1.0351 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5670(3) 0.3500(3) 0.99982(19) 0.0262(7) Uani 1 1 d . . . . .
C28 C 0.5431(2) 0.4135(3) 0.93605(19) 0.0249(7) Uani 1 1 d . . . . .
C29 C 0.5924(2) 0.5362(3) 0.85389(19) 0.0253(7) Uani 1 1 d . . . . .
C30 C 0.6708(3) 0.6093(3) 0.83006(19) 0.0267(7) Uani 1 1 d . . . . .
C31 C 0.7767(3) 0.6315(3) 0.8563(2) 0.0309(8) Uani 1 1 d . . . . .
H31 H 0.8116 0.5943 0.8950 0.037 Uiso 1 1 calc R . . . .
C32 C 0.8289(3) 0.7100(3) 0.8234(2) 0.0340(8) Uani 1 1 d . . . . .
H32 H 0.9014 0.7260 0.8393 0.041 Uiso 1 1 calc R . . . .
C33 C 0.7773(3) 0.7661(3) 0.7674(2) 0.0350(8) Uani 1 1 d . . . . .
H33 H 0.8156 0.8194 0.7460 0.042 Uiso 1 1 calc R . . . .
C34 C 0.6714(3) 0.7458(3) 0.7424(2) 0.0299(7) Uani 1 1 d . . . . .
H34 H 0.6360 0.7849 0.7051 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6190(3) 0.6651(3) 0.77434(19) 0.0264(7) Uani 1 1 d . . . . .
C36 C 0.5095(3) 0.6256(3) 0.76504(19) 0.0249(7) Uani 1 1 d . . . . .
C37 C 0.3350(3) 0.6442(3) 0.72134(19) 0.0272(7) Uani 1 1 d . . . . .
C38 C 0.2540(3) 0.7018(3) 0.6827(2) 0.0301(8) Uani 1 1 d . . . . .
C39 C 0.2570(3) 0.7812(3) 0.6347(2) 0.0341(8) Uani 1 1 d . . . . .
H39 H 0.3216 0.8089 0.6210 0.041 Uiso 1 1 calc R . . . .
C40 C 0.1632(3) 0.8195(3) 0.6072(3) 0.0396(9) Uani 1 1 d . . . . .
H40 H 0.1632 0.8738 0.5739 0.048 Uiso 1 1 calc R . . . .
C41 C 0.0679(3) 0.7780(4) 0.6283(3) 0.0435(10) Uani 1 1 d . . . . .
H41 H 0.0043 0.8041 0.6080 0.052 Uiso 1 1 calc R . . . .
C42 C 0.0647(3) 0.7006(3) 0.6778(2) 0.0377(9) Uani 1 1 d . . . . .
H42 H 0.0003 0.6745 0.6929 0.045 Uiso 1 1 calc R . . . .
C43 C 0.1594(3) 0.6620(3) 0.7050(2) 0.0311(8) Uani 1 1 d . . . . .
C44 C 0.1847(3) 0.5818(3) 0.7556(2) 0.0276(7) Uani 1 1 d . . . . .
C45 C 0.1348(3) 0.4644(3) 0.8414(2) 0.0279(7) Uani 1 1 d . . . . .
C46 C 0.0556(3) 0.4182(3) 0.8845(2) 0.0302(8) Uani 1 1 d . . . . .
C47 C -0.0505(3) 0.4311(3) 0.8830(2) 0.0349(8) Uani 1 1 d . . . . .
H47 H -0.0848 0.4751 0.8489 0.042 Uiso 1 1 calc R . . . .
C48 C -0.1040(3) 0.3769(4) 0.9333(2) 0.0410(10) Uani 1 1 d . . . . .
H48 H -0.1763 0.3849 0.9345 0.049 Uiso 1 1 calc R . . . .
C49 C -0.0536(3) 0.3104(4) 0.9827(2) 0.0413(10) Uani 1 1 d . . . . .
H49 H -0.0929 0.2736 1.0160 0.050 Uiso 1 1 calc R . . . .
C50 C 0.0522(3) 0.2973(3) 0.9840(2) 0.0357(9) Uani 1 1 d . . . . .
H50 H 0.0865 0.2525 1.0174 0.043 Uiso 1 1 calc R . . . .
C51 C 0.1060(3) 0.3533(3) 0.9336(2) 0.0306(8) Uani 1 1 d . . . . .
C52 C 0.2163(3) 0.3618(3) 0.92087(19) 0.0272(7) Uani 1 1 d . . . . .
B1 B 0.3073(3) 0.0566(3) 0.5098(2) 0.0288(8) Uani 1 1 d . . . . .
C1S C 0.2022(5) 0.4175(5) 0.4909(3) 0.0658(16) Uani 1 1 d . . . . .
H1S H 0.2107 0.3701 0.5296 0.079 Uiso 1 1 calc R . . . .
C2S C 0.1863(5) 0.5182(6) 0.5102(4) 0.082(2) Uani 1 1 d . . . . .
H2S H 0.1845 0.5396 0.5618 0.098 Uiso 1 1 calc R . . . .
C3S C 0.1733(5) 0.5857(6) 0.4533(5) 0.0794(19) Uani 1 1 d . . . . .
H3S H 0.1630 0.6542 0.4653 0.095 Uiso 1 1 calc R . . . .
C4S C 0.1752(4) 0.5529(5) 0.3789(3) 0.0608(14) Uani 1 1 d . . . . .
H4S H 0.1644 0.5990 0.3395 0.073 Uiso 1 1 calc R . . . .
C5S C 0.1925(3) 0.4554(4) 0.3607(3) 0.0474(11) Uani 1 1 d . . . . .
H5S H 0.1955 0.4346 0.3092 0.057 Uiso 1 1 calc R . . . .
C6S C 0.2054(3) 0.3876(4) 0.4165(3) 0.0488(11) Uani 1 1 d . . . . .
H6S H 0.2166 0.3196 0.4036 0.059 Uiso 1 1 calc R . . . .
C7S C 0.9143(5) -0.1022(5) 1.1820(4) 0.0693(16) Uani 1 1 d . . . . .
H7SA H 0.9401 -0.0927 1.2363 0.104 Uiso 1 1 calc GR . . . .
H7SB H 0.9718 -0.1196 1.1538 0.104 Uiso 1 1 calc GR . . . .
H7SC H 0.8582 -0.1568 1.1742 0.104 Uiso 1 1 calc GR . . . .
C8S C 0.8724(4) -0.0058(4) 1.1535(3) 0.0481(11) Uani 1 1 d . . . . .
C10S C 0.7782(5) 0.0343(7) 1.0177(4) 0.081(2) Uani 1 1 d . . . . .
H10S H 0.7964 0.1024 1.0439 0.097 Uiso 0.75 1 calc R . P A 1
H10A H 0.7895 0.1029 0.9975 0.097 Uiso 0.25 1 calc R . P B 2
C12S C 0.7808(4) 0.0193(4) 1.1954(3) 0.0513(11) Uani 1 1 d . . . . .
H12D H 0.7254 -0.0359 1.1860 0.077 Uiso 1 1 calc GR . . . .
H12E H 0.7535 0.0819 1.1769 0.077 Uiso 1 1 calc GR . . . .
H12F H 0.8044 0.0280 1.2501 0.077 Uiso 1 1 calc GR . . . .
C14S C 0.6614(4) 0.0194(4) 1.0122(3) 0.0540(12) Uani 1 1 d . . . . .
H14A H 0.6367 -0.0428 0.9818 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.6303 0.0770 0.9880 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.6406 0.0142 1.0634 0.081 Uiso 1 1 calc GR . . . .
C9S C 0.8375(5) -0.0354(6) 1.0666(4) 0.0483(14) Uiso 0.75 1 d . . P C 1
H9SA H 0.9016 -0.0478 1.0433 0.058 Uiso 0.75 1 calc R . P C 1
H9SB H 0.7946 -0.1006 1.0637 0.058 Uiso 0.75 1 calc R . P C 1
C11S C 0.8100(7) 0.0458(7) 0.9387(5) 0.069(2) Uiso 0.75 1 d . . P C 1
H11A H 0.7937 -0.0185 0.9090 0.104 Uiso 0.75 1 calc GR . P C 1
H11B H 0.8853 0.0648 0.9428 0.104 Uiso 0.75 1 calc GR . P C 1
H11C H 0.7713 0.0983 0.9133 0.104 Uiso 0.75 1 calc GR . P C 1
C13S C 0.9557(5) 0.0800(5) 1.1607(4) 0.0516(15) Uiso 0.75 1 d . . P C 1
H13A H 0.9254 0.1409 1.1413 0.077 Uiso 0.75 1 calc GR . P C 1
H13B H 1.0119 0.0627 1.1313 0.077 Uiso 0.75 1 calc GR . P C 1
H13C H 0.9842 0.0926 1.2144 0.077 Uiso 0.75 1 calc GR . P C 1
C9T C 0.8557(16) 0.0356(18) 1.0770(12) 0.052(4) Uiso 0.25 1 d . . P C 2
H9TA H 0.8742 0.1088 1.0879 0.062 Uiso 0.25 1 calc R . P C 2
H9TB H 0.9148 0.0112 1.0525 0.062 Uiso 0.25 1 calc R . P C 2
C11T C 0.810(2) -0.047(2) 0.9428(15) 0.071(6) Uiso 0.25 1 d . . P C 2
H11D H 0.8226 -0.1134 0.9622 0.106 Uiso 0.25 1 calc GR . P C 2
H11E H 0.8736 -0.0178 0.9238 0.106 Uiso 0.25 1 calc GR . P C 2
H11F H 0.7521 -0.0532 0.9014 0.106 Uiso 0.25 1 calc GR . P C 2
C13T C 0.9717(17) 0.0671(18) 1.2026(13) 0.055(5) Uiso 0.25 1 d . . P C 2
H13D H 0.9540 0.1376 1.2035 0.083 Uiso 0.25 1 calc GR . P C 2
H13E H 1.0352 0.0614 1.1780 0.083 Uiso 0.25 1 calc GR . P C 2
H13F H 0.9838 0.0448 1.2548 0.083 Uiso 0.25 1 calc GR . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3680 1.0610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.6180 0.7240 '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
O2 Zr1 O4 83.18(10) . . ?
O2 Zr1 N7 76.57(11) . . ?
O2 Zr1 N9 131.92(10) . . ?
O2 Zr1 N11 153.19(10) . . ?
O2 Zr1 N13 89.04(11) . . ?
O4 Zr1 N7 150.11(10) . . ?
O4 Zr1 N9 133.81(11) . . ?
O4 Zr1 N11 72.87(10) . . ?
O4 Zr1 N13 83.20(10) . . ?
O6 Zr1 O2 82.21(10) . . ?
O6 Zr1 O4 83.55(9) . . ?
O6 Zr1 N7 114.66(10) . . ?
O6 Zr1 N9 74.97(10) . . ?
O6 Zr1 N11 106.31(11) . . ?
O6 Zr1 N13 164.89(10) . . ?
N7 Zr1 N9 75.60(11) . . ?
N7 Zr1 N11 119.78(11) . . ?
N7 Zr1 N13 74.80(10) . . ?
N11 Zr1 N9 74.73(10) . . ?
N11 Zr1 N13 76.55(11) . . ?
N13 Zr1 N9 119.75(11) . . ?
N1 Fe1 N2 78.56(13) . . ?
N1 Fe1 N6 109.09(13) . . ?
N3 Fe1 N1 86.29(13) . . ?
N3 Fe1 N2 112.66(13) . . ?
N3 Fe1 N4 78.71(13) . . ?
N3 Fe1 N5 88.08(13) . . ?
N3 Fe1 N6 157.95(13) . . ?
N4 Fe1 N1 154.86(13) . . ?
N4 Fe1 N2 88.68(13) . . ?
N4 Fe1 N6 91.41(13) . . ?
N5 Fe1 N1 84.22(14) . . ?
N5 Fe1 N2 151.78(13) . . ?
N5 Fe1 N4 114.99(13) . . ?
N5 Fe1 N6 78.22(13) . . ?
N6 Fe1 N2 86.46(13) . . ?
N1 O1 B1 111.1(3) . . ?
N2 O2 Zr1 125.7(2) . . ?
N3 O3 B1 111.5(3) . . ?
N4 O4 Zr1 123.8(2) . . ?
N5 O5 B1 111.0(3) . . ?
N6 O6 Zr1 126.01(19) . . ?
O1 N1 Fe1 123.2(2) . . ?
C2 N1 Fe1 119.2(3) . . ?
C2 N1 O1 117.1(3) . . ?
O2 N2 Fe1 124.5(2) . . ?
C3 N2 Fe1 117.3(2) . . ?
C3 N2 O2 116.6(3) . . ?
O3 N3 Fe1 123.4(2) . . ?
C6 N3 Fe1 119.0(3) . . ?
C6 N3 O3 116.6(3) . . ?
O4 N4 Fe1 125.4(2) . . ?
C7 N4 Fe1 117.9(3) . . ?
C7 N4 O4 116.3(3) . . ?
O5 N5 Fe1 122.7(2) . . ?
C10 N5 Fe1 119.3(2) . . ?
C10 N5 O5 115.5(3) . . ?
O6 N6 Fe1 126.5(2) . . ?
C11 N6 Fe1 118.1(2) . . ?
C11 N6 O6 115.1(3) . . ?
C21 N7 Zr1 122.3(2) . . ?
C21 N7 C28 107.2(3) . . ?
C28 N7 Zr1 124.6(2) . . ?
C29 N8 C28 122.7(3) . . ?
C29 N9 Zr1 124.8(2) . . ?
C29 N9 C36 107.9(3) . . ?
C36 N9 Zr1 123.4(2) . . ?
C36 N10 C37 122.2(3) . . ?
C37 N11 Zr1 123.7(2) . . ?
C44 N11 Zr1 124.2(2) . . ?
C44 N11 C37 107.4(3) . . ?
C45 N12 C44 123.3(3) . . ?
C45 N13 Zr1 124.4(2) . . ?
C45 N13 C52 108.2(3) . . ?
C52 N13 Zr1 123.8(2) . . ?
C21 N14 C52 121.9(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.8(3) . . ?
N1 C2 C3 111.2(3) . . ?
C3 C2 C1 125.0(3) . . ?
N2 C3 C2 112.6(3) . . ?
N2 C3 C4 123.3(3) . . ?
C2 C3 C4 124.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C6 C5 122.9(4) . . ?
N3 C6 C7 111.7(3) . . ?
C7 C6 C5 125.3(3) . . ?
N4 C7 C6 112.1(3) . . ?
N4 C7 C8 122.7(3) . . ?
C6 C7 C8 125.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N5 C10 C9 123.3(3) . . ?
N5 C10 C11 111.3(3) . . ?
C11 C10 C9 125.2(3) . . ?
N6 C11 C10 112.1(3) . . ?
N6 C11 C12 121.0(3) . . ?
C10 C11 C12 126.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 B1 119.5(4) . . ?
C18 C13 C14 116.3(3) . . ?
C18 C13 B1 124.1(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C19 120.5(4) . . ?
C17 C16 C19 122.0(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(4) . . ?
C17 C18 H18 119.0 . . ?
C16 C19 H19 117.0 . . ?
C20 C19 C16 126.1(4) . . ?
C20 C19 H19 117.0 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
N7 C21 C22 109.8(3) . . ?
N14 C21 N7 127.9(3) . . ?
N14 C21 C22 122.1(3) . . ?
C23 C22 C21 131.9(3) . . ?
C23 C22 C27 121.7(3) . . ?
C27 C22 C21 106.3(3) . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.2 . . ?
C25 C26 C27 117.5(3) . . ?
C27 C26 H26 121.2 . . ?
C22 C27 C28 106.7(3) . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 C28 132.1(3) . . ?
N7 C28 C27 109.7(3) . . ?
N8 C28 N7 127.2(3) . . ?
N8 C28 C27 123.0(3) . . ?
N8 C29 N9 128.6(3) . . ?
N8 C29 C30 122.1(3) . . ?
N9 C29 C30 109.2(3) . . ?
C31 C30 C29 131.6(3) . . ?
C35 C30 C29 106.9(3) . . ?
C35 C30 C31 121.4(3) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 C30 117.2(3) . . ?
C32 C31 H31 121.4 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 121.4 . . ?
C33 C34 C35 117.2(3) . . ?
C35 C34 H34 121.4 . . ?
C30 C35 C34 121.2(3) . . ?
C30 C35 C36 106.3(3) . . ?
C34 C35 C36 132.4(3) . . ?
N9 C36 C35 109.7(3) . . ?
N10 C36 N9 128.3(3) . . ?
N10 C36 C35 121.8(3) . . ?
N10 C37 N11 127.0(3) . . ?
N10 C37 C38 122.8(3) . . ?
N11 C37 C38 110.0(3) . . ?
C39 C38 C37 133.1(3) . . ?
C39 C38 C43 121.3(3) . . ?
C43 C38 C37 105.6(3) . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.4(4) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 121.1 . . ?
C41 C42 C43 117.8(4) . . ?
C43 C42 H42 121.1 . . ?
C38 C43 C42 120.6(4) . . ?
C38 C43 C44 106.9(3) . . ?
C42 C43 C44 132.6(3) . . ?
N11 C44 C43 110.0(3) . . ?
N12 C44 N11 127.7(3) . . ?
N12 C44 C43 122.1(3) . . ?
N12 C45 N13 128.9(3) . . ?
N12 C45 C46 122.0(3) . . ?
N13 C45 C46 109.2(3) . . ?
C47 C46 C45 131.4(4) . . ?
C47 C46 C51 121.8(3) . . ?
C51 C46 C45 106.8(3) . . ?
C46 C47 H47 121.5 . . ?
C48 C47 C46 117.1(4) . . ?
C48 C47 H47 121.5 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(4) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 121.6 . . ?
C49 C50 C51 116.8(4) . . ?
C51 C50 H50 121.6 . . ?
C46 C51 C50 121.5(3) . . ?
C46 C51 C52 106.3(3) . . ?
C50 C51 C52 132.2(4) . . ?
N13 C52 C51 109.4(3) . . ?
N14 C52 N13 127.6(3) . . ?
N14 C52 C51 122.9(3) . . ?
O1 B1 C13 111.2(3) . . ?
O3 B1 O1 110.1(3) . . ?
O3 B1 C13 108.4(3) . . ?
O5 B1 O1 110.2(3) . . ?
O5 B1 O3 110.6(3) . . ?
O5 B1 C13 106.3(3) . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C6S C1S C2S 120.0(5) . . ?
C1S C2S H2S 120.4 . . ?
C3S C2S C1S 119.1(6) . . ?
C3S C2S H2S 120.4 . . ?
C2S C3S H3S 120.3 . . ?
C4S C3S C2S 119.5(6) . . ?
C4S C3S H3S 120.3 . . ?
C3S C4S H4S 119.5 . . ?
C5S C4S C3S 121.1(6) . . ?
C5S C4S H4S 119.5 . . ?
C4S C5S H5S 119.9 . . ?
C4S C5S C6S 120.2(5) . . ?
C6S C5S H5S 119.9 . . ?
C1S C6S C5S 120.1(5) . . ?
C1S C6S H6S 119.9 . . ?
C5S C6S H6S 119.9 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
C7S C8S C12S 109.4(4) . . ?
C7S C8S C9S 101.7(5) . . ?
C7S C8S C13T 93.2(9) . . ?
C12S C8S C9S 112.4(4) . . ?
C12S C8S C13T 101.9(9) . . ?
C13S C8S C7S 112.1(5) . . ?
C13S C8S C12S 111.6(5) . . ?
C13S C8S C9S 109.3(5) . . ?
C9T C8S C7S 133.0(10) . . ?
C9T C8S C12S 107.8(9) . . ?
C9T C8S C13T 106.1(12) . . ?
C14S C10S H10S 104.6 . . ?
C14S C10S H10A 102.6 . . ?
C14S C10S C11S 109.4(6) . . ?
C14S C10S C11T 104.1(10) . . ?
C9S C10S H10S 104.6 . . ?
C9S C10S C14S 116.0(6) . . ?
C9S C10S C11S 116.1(6) . . ?
C11S C10S H10S 104.6 . . ?
C9T C10S H10A 102.6 . . ?
C9T C10S C14S 132.9(10) . . ?
C9T C10S C11T 108.5(13) . . ?
C11T C10S H10A 102.6 . . ?
C8S C12S H12D 109.5 . . ?
C8S C12S H12E 109.5 . . ?
C8S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
C10S C14S H14A 109.5 . . ?
C10S C14S H14B 109.5 . . ?
C10S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C8S C9S H9SA 107.3 . . ?
C8S C9S H9SB 107.3 . . ?
C10S C9S C8S 120.1(6) . . ?
C10S C9S H9SA 107.3 . . ?
C10S C9S H9SB 107.3 . . ?
H9SA C9S H9SB 106.9 . . ?
C10S C11S H11A 109.5 . . ?
C10S C11S H11B 109.5 . . ?
C10S C11S H11C 109.5 . . ?
H11A C11S H11B 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C8S C13S H13A 109.5 . . ?
C8S C13S H13B 109.5 . . ?
C8S C13S H13C 109.5 . . ?
H13A C13S H13B 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C8S C9T H9TA 102.5 . . ?
C8S C9T H9TB 102.5 . . ?
C10S C9T C8S 138.2(17) . . ?
C10S C9T H9TA 102.5 . . ?
C10S C9T H9TB 102.5 . . ?
H9TA C9T H9TB 104.9 . . ?
C10S C11T H11D 109.5 . . ?
C10S C11T H11E 109.5 . . ?
C10S C11T H11F 109.5 . . ?
H11D C11T H11E 109.5 . . ?
H11D C11T H11F 109.5 . . ?
H11E C11T H11F 109.5 . . ?
C8S C13T H13D 109.5 . . ?
C8S C13T H13E 109.5 . . ?
C8S C13T H13F 109.5 . . ?
H13D C13T H13E 109.5 . . ?
H13D C13T H13F 109.5 . . ?
H13E C13T H13F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.108(3) . ?
Zr1 O4 2.109(2) . ?
Zr1 O6 2.074(2) . ?
Zr1 N7 2.264(3) . ?
Zr1 N9 2.269(3) . ?
Zr1 N11 2.264(3) . ?
Zr1 N13 2.265(3) . ?
Fe1 N1 1.916(3) . ?
Fe1 N2 1.927(3) . ?
Fe1 N3 1.905(3) . ?
Fe1 N4 1.910(3) . ?
Fe1 N5 1.903(3) . ?
Fe1 N6 1.924(3) . ?
O1 N1 1.381(4) . ?
O1 B1 1.503(5) . ?
O2 N2 1.350(4) . ?
O3 N3 1.368(4) . ?
O3 B1 1.501(4) . ?
O4 N4 1.356(4) . ?
O5 N5 1.376(4) . ?
O5 B1 1.492(5) . ?
O6 N6 1.355(4) . ?
N1 C2 1.301(5) . ?
N2 C3 1.306(5) . ?
N3 C6 1.305(5) . ?
N4 C7 1.314(4) . ?
N5 C10 1.306(5) . ?
N6 C11 1.312(4) . ?
N7 C21 1.381(4) . ?
N7 C28 1.380(4) . ?
N8 C28 1.336(4) . ?
N8 C29 1.323(5) . ?
N9 C29 1.375(4) . ?
N9 C36 1.378(5) . ?
N10 C36 1.327(4) . ?
N10 C37 1.327(4) . ?
N11 C37 1.380(5) . ?
N11 C44 1.369(4) . ?
N12 C44 1.334(5) . ?
N12 C45 1.316(5) . ?
N13 C45 1.372(4) . ?
N13 C52 1.372(5) . ?
N14 C21 1.326(4) . ?
N14 C52 1.333(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.483(5) . ?
C2 C3 1.457(5) . ?
C3 C4 1.492(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.494(5) . ?
C6 C7 1.438(5) . ?
C7 C8 1.490(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.492(5) . ?
C10 C11 1.440(5) . ?
C11 C12 1.490(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(5) . ?
C13 C18 1.398(6) . ?
C13 B1 1.590(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 C17 1.404(5) . ?
C16 C19 1.472(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.324(6) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 C22 1.455(5) . ?
C22 C23 1.391(5) . ?
C22 C27 1.395(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(5) . ?
C27 C28 1.453(5) . ?
C29 C30 1.462(5) . ?
C30 C31 1.394(5) . ?
C30 C35 1.392(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(5) . ?
C35 C36 1.458(4) . ?
C37 C38 1.459(5) . ?
C38 C39 1.382(5) . ?
C38 C43 1.402(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.409(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(5) . ?
C43 C44 1.448(5) . ?
C45 C46 1.463(5) . ?
C46 C47 1.389(5) . ?
C46 C51 1.388(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.405(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(5) . ?
C51 C52 1.465(5) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.404(10) . ?
C1S C6S 1.369(8) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.378(10) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.376(9) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.364(8) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.366(7) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.507(8) . ?
C8S C12S 1.520(6) . ?
C8S C9S 1.577(8) . ?
C8S C13S 1.498(8) . ?
C8S C9T 1.48(2) . ?
C8S C13T 1.68(2) . ?
C10S H10S 1.0000 . ?
C10S H10A 1.0000 . ?
C10S C14S 1.497(8) . ?
C10S C9S 1.482(10) . ?
C10S C11S 1.515(10) . ?
C10S C9T 1.36(2) . ?
C10S C11T 1.78(3) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C11T H11D 0.9800 . ?
C11T H11E 0.9800 . ?
C11T H11F 0.9800 . ?
C13T H13D 0.9800 . ?
C13T H13E 0.9800 . ?
C13T H13F 0.9800 . ?
