#------------------------------------------------------------------------------
#$Date: 2022-03-10 01:57:55 +0200 (Thu, 10 Mar 2022) $
#$Revision: 273576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709712.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_7709712
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         'C58 H47 B Fe N14 O6 Zr, 2.13(C H Cl3)'
_chemical_formula_sum            'C60.12 H49.12 B Cl6.38 Fe N14 O6 Zr'
_chemical_formula_weight         1447.63
_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                101.30(3)
_cell_angle_beta                 104.72(3)
_cell_angle_gamma                96.60(3)
_cell_formula_units_Z            2
_cell_length_a                   12.875(3)
_cell_length_b                   14.749(3)
_cell_length_c                   19.981(4)
_cell_measurement_reflns_used    841
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      3.58
_cell_volume                     3543.9(15)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58183
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.879
_diffrn_reflns_theta_min         3.212
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       needle
_exptl_crystal_F_000             1470
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/heptane'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.467
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0105(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         15466
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+37.3704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13642
_reflns_number_total             15466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04187h2.cif
_cod_data_source_block           sd204
_cod_original_cell_volume        3543.8(14)
_cod_database_code               7709712
_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   0.956
_shelx_estimated_absorpt_t_min   0.730
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl6S-C2S = Cl5S-C2S = Cl4S-C2S
 1.78 with sigma of 0.005
 Cl14-C5S = Cl13-C5S = Cl15-C5S
 1.7 with sigma of 0.02
 Cl13-Cl14 = Cl14-Cl15 = Cl15-Cl13
 2.9 with sigma of 0.02
 Cl4S-Cl6S
 2.9 with sigma of 0.004
 Cl6S-Cl5S
 2.9 with sigma of 0.004
 Cl5S-Cl4S
 2.9 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
Uanis(Cl0A) \\sim Ueq, Uanis(Cl2S) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Cl12) \\sim Ueq, Uanis(Cl1S) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(C4S)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl6S) = Uanis(Cl5S) = Uanis(C2S) = Uanis(Cl4S)
Uanis(C5S) = Uanis(Cl15) = Uanis(Cl14) = Uanis(Cl13)
Uanis(C5S) = Uanis(Cl13) = Uanis(Cl14) = Uanis(Cl15)
Uanis(Cl13) = Uanis(C5S) = Uanis(Cl14) = Uanis(Cl15)
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(H6BC)=Sof(H6BD)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(H6AA)=Sof(H6AB)=FVAR(1)
 Fixed Sof: C4A(0.5) H4AA(0.5) H4AB(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) Cl0A(0.5) Cl2S(0.5) Cl3S(0.5)
 C1S(0.5) H1S(0.5) Cl1S(0.25) Cl10(0.25) Cl12(0.25) C4S(0.25) H4S(0.25)
 Cl4S(0.25) Cl5S(0.25) Cl6S(0.25) C2S(0.25) H2S(0.25) Cl13(0.125) Cl14(0.125)
 Cl15(0.125) C5S(0.125) H5S(0.125)
5.a Ternary CH refined with riding coordinates:
 C1S(H1S), C4S(H4S), C2S(H2S), C3S(H3S), C5S(H5S)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3BC,H3BD), C3(H3AA,H3AB), C6(H6BC,H6BD), C6(H6AA,H6AB), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C4(H4A,H4B),
 C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30),
 C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46),
  C47(H47), C48(H48), C53(H53), C54(H54), C55(H55), C56(H56)
5.d X=CH2 refined with riding coordinates:
 C26(H26A,H26B)
;
_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 0.31180(4) 0.77039(3) 0.38052(2) 0.02551(15) Uani 1 1 d . . . . .
Fe1 Fe 0.25059(6) 0.60442(5) 0.19834(4) 0.02524(19) Uani 1 1 d . . . . .
O1 O 0.1112(3) 0.4501(3) 0.08433(18) 0.0279(8) Uani 1 1 d . . . . .
O2 O 0.2622(3) 0.6220(3) 0.34899(18) 0.0274(8) Uani 1 1 d . . . . .
O3 O 0.3070(3) 0.4596(3) 0.0998(2) 0.0320(8) Uani 1 1 d . . . . .
O4 O 0.4137(3) 0.7423(3) 0.3159(2) 0.0327(9) Uani 1 1 d . . . . .
O5 O 0.2078(3) 0.5728(3) 0.04480(19) 0.0304(8) Uani 1 1 d . . . . .
O6 O 0.1940(3) 0.7654(3) 0.28526(19) 0.0285(8) Uani 1 1 d . . . . .
N1 N 0.1351(4) 0.4989(3) 0.1544(2) 0.0268(9) Uani 1 1 d . . . . .
N2 N 0.2160(4) 0.5742(3) 0.2804(2) 0.0255(9) Uani 1 1 d . . . . .
N3 N 0.3424(4) 0.5288(3) 0.1627(2) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.3927(4) 0.6686(3) 0.2589(2) 0.0298(10) Uani 1 1 d . . . . .
N5 N 0.2122(4) 0.6349(3) 0.1072(2) 0.0281(9) Uani 1 1 d . . . . .
N6 N 0.1935(4) 0.7177(3) 0.2198(2) 0.0277(9) Uani 1 1 d . . . . .
N7 N 0.1844(4) 0.7563(3) 0.4390(2) 0.0263(9) Uani 1 1 d . . . . .
N8 N 0.0690(4) 0.8615(3) 0.3921(2) 0.0282(9) Uani 1 1 d . . . . .
N9 N 0.2551(4) 0.9111(3) 0.3935(2) 0.0275(9) Uani 1 1 d . . . . .
N10 N 0.4141(4) 1.0108(3) 0.3862(2) 0.0317(10) Uani 1 1 d . . . . .
N11 N 0.4659(3) 0.8766(3) 0.4318(2) 0.0275(9) Uani 1 1 d . . . . .
N12 N 0.5856(4) 0.7791(3) 0.4865(2) 0.0310(10) Uani 1 1 d . . . . .
N13 N 0.3970(4) 0.7214(3) 0.4775(2) 0.0269(9) Uani 1 1 d . . . . .
N14 N 0.2448(4) 0.6422(3) 0.5068(2) 0.0297(10) Uani 1 1 d . . . . .
C1 C 0.0846(4) 0.4633(4) 0.1944(3) 0.0269(10) Uani 1 1 d . . . . .
C2 C 0.1269(4) 0.5124(4) 0.2682(3) 0.0270(10) Uani 1 1 d . . . . .
C3 C 0.0743(5) 0.4938(4) 0.3232(3) 0.0348(12) Uani 1 1 d . . . . .
H3BC H 0.0690 0.5540 0.3533 0.042 Uiso 0.53(8) 1 calc R . P A 2
H3BD H 0.1193 0.4596 0.3542 0.042 Uiso 0.53(8) 1 calc R . P A 2
H3AA H 0.0322 0.5440 0.3342 0.042 Uiso 0.47(8) 1 calc R . P A 1
H3AB H 0.1311 0.4945 0.3674 0.042 Uiso 0.47(8) 1 calc R . P A 1
C6 C -0.0050(5) 0.3802(4) 0.1692(3) 0.0349(12) Uani 1 1 d . . . . .
H6BC H 0.0178 0.3285 0.1396 0.042 Uiso 0.53(8) 1 calc R . P A 2
H6BD H -0.0702 0.3968 0.1388 0.042 Uiso 0.53(8) 1 calc R . P A 2
H6AA H 0.0258 0.3218 0.1619 0.042 Uiso 0.47(8) 1 calc R . P A 1
H6AB H -0.0551 0.3830 0.1233 0.042 Uiso 0.47(8) 1 calc R . P A 1
C7 C 0.4484(4) 0.5515(4) 0.1900(3) 0.0324(12) Uani 1 1 d . . . . .
C8 C 0.4772(4) 0.6309(4) 0.2499(3) 0.0323(12) Uani 1 1 d . . . . .
C9 C 0.5913(5) 0.6665(5) 0.2947(3) 0.0375(13) Uani 1 1 d . . . . .
H9A H 0.5941 0.6752 0.3455 0.045 Uiso 1 1 calc R . . . .
H9B H 0.6171 0.7283 0.2867 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6663(5) 0.5976(5) 0.2765(3) 0.0423(15) Uani 1 1 d . . . . .
H10A H 0.7432 0.6292 0.2972 0.051 Uiso 1 1 calc R . . . .
H10B H 0.6554 0.5436 0.2981 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6432(5) 0.5620(5) 0.1958(4) 0.0440(15) Uani 1 1 d . . . . .
H11A H 0.6499 0.6163 0.1739 0.053 Uiso 1 1 calc R . . . .
H11B H 0.6981 0.5235 0.1860 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5300(5) 0.5038(5) 0.1626(3) 0.0417(14) Uani 1 1 d . . . . .
H12A H 0.5108 0.4945 0.1102 0.050 Uiso 1 1 calc R . . . .
H12B H 0.5291 0.4413 0.1739 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1642(4) 0.7072(4) 0.1006(3) 0.0293(11) Uani 1 1 d . . . . .
C14 C 0.1612(4) 0.7608(4) 0.1688(3) 0.0284(11) Uani 1 1 d . . . . .
C15 C 0.1246(5) 0.8540(4) 0.1778(3) 0.0330(12) Uani 1 1 d . . . . .
H15A H 0.1828 0.9016 0.2140 0.040 Uiso 1 1 calc R . . . .
H15B H 0.0589 0.8498 0.1950 0.040 Uiso 1 1 calc R . . . .
C16 C 0.0984(7) 0.8847(5) 0.1075(4) 0.0535(19) Uani 1 1 d . . . . .
H16A H 0.0530 0.9343 0.1105 0.064 Uiso 1 1 calc R . . . .
H16B H 0.1672 0.9120 0.0999 0.064 Uiso 1 1 calc R . . . .
C17 C 0.0401(7) 0.8062(5) 0.0456(4) 0.0546(19) Uani 1 1 d . . . . .
H17A H 0.0190 0.8314 0.0025 0.066 Uiso 1 1 calc R . . . .
H17B H -0.0276 0.7777 0.0538 0.066 Uiso 1 1 calc R . . . .
C18 C 0.1091(5) 0.7297(4) 0.0321(3) 0.0355(13) Uani 1 1 d . . . . .
H18A H 0.0617 0.6724 -0.0010 0.043 Uiso 1 1 calc R . . . .
H18B H 0.1645 0.7518 0.0097 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1809(4) 0.4071(4) -0.0236(3) 0.0296(11) Uani 1 1 d . . . . .
C20 C 0.0989(5) 0.4157(4) -0.0821(3) 0.0312(11) Uani 1 1 d . . . . .
H20 H 0.0538 0.4614 -0.0756 0.037 Uiso 1 1 calc R . . . .
C21 C 0.0821(5) 0.3583(4) -0.1500(3) 0.0326(12) Uani 1 1 d . . . . .
H21 H 0.0261 0.3663 -0.1886 0.039 Uiso 1 1 calc R . . . .
C22 C 0.1455(5) 0.2901(4) -0.1620(3) 0.0320(12) Uani 1 1 d . . . . .
C23 C 0.2270(5) 0.2800(4) -0.1038(3) 0.0356(13) Uani 1 1 d . . . . .
H23 H 0.2710 0.2333 -0.1103 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2444(5) 0.3381(4) -0.0363(3) 0.0339(12) Uani 1 1 d . . . . .
H24 H 0.3010 0.3306 0.0022 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1255(5) 0.2322(4) -0.2344(3) 0.0378(13) Uani 1 1 d . . . . .
H25 H 0.0616 0.2367 -0.2691 0.045 Uiso 1 1 calc R . . . .
C26 C 0.1882(6) 0.1747(5) -0.2558(3) 0.0457(15) Uani 1 1 d . . . . .
H26A H 0.2531 0.1679 -0.2231 0.055 Uiso 1 1 calc R . . . .
H26B H 0.1685 0.1401 -0.3039 0.055 Uiso 1 1 calc R . . . .
C27 C 0.0876(4) 0.7887(4) 0.4208(3) 0.0269(10) Uani 1 1 d . . . . .
C28 C 0.0058(4) 0.7361(4) 0.4438(3) 0.0281(11) Uani 1 1 d . . . . .
C29 C -0.1040(5) 0.7369(4) 0.4348(3) 0.0326(12) Uani 1 1 d . . . . .
H29 H -0.1407 0.7764 0.4082 0.039 Uiso 1 1 calc R . . . .
C30 C -0.1596(5) 0.6781(5) 0.4660(3) 0.0390(13) Uani 1 1 d . . . . .
H30 H -0.2350 0.6782 0.4611 0.047 Uiso 1 1 calc R . . . .
C31 C -0.1055(5) 0.6191(5) 0.5043(3) 0.0372(13) Uani 1 1 d . . . . .
H31 H -0.1450 0.5794 0.5249 0.045 Uiso 1 1 calc R . . . .
C32 C 0.0055(5) 0.6174(4) 0.5131(3) 0.0339(12) Uani 1 1 d . . . . .
H32 H 0.0423 0.5780 0.5396 0.041 Uiso 1 1 calc R . . . .
C33 C 0.0598(5) 0.6755(4) 0.4814(3) 0.0291(11) Uani 1 1 d . . . . .
C34 C 0.1708(4) 0.6889(4) 0.4764(3) 0.0283(11) Uani 1 1 d . . . . .
C35 C 0.3489(5) 0.6584(4) 0.5073(3) 0.0294(11) Uani 1 1 d . . . . .
C36 C 0.4315(5) 0.6132(4) 0.5469(3) 0.0322(12) Uani 1 1 d . . . . .
C37 C 0.4248(5) 0.5438(4) 0.5846(3) 0.0362(13) Uani 1 1 d . . . . .
H37 H 0.3569 0.5161 0.5885 0.043 Uiso 1 1 calc R . . . .
C38 C 0.5222(6) 0.5170(4) 0.6164(3) 0.0410(14) Uani 1 1 d . . . . .
H38 H 0.5207 0.4696 0.6423 0.049 Uiso 1 1 calc R . . . .
C39 C 0.6220(5) 0.5584(5) 0.6111(3) 0.0413(14) Uani 1 1 d . . . . .
H39 H 0.6869 0.5383 0.6333 0.050 Uiso 1 1 calc R . . . .
C40 C 0.6286(5) 0.6284(4) 0.5739(3) 0.0360(13) Uani 1 1 d . . . . .
H40 H 0.6967 0.6571 0.5709 0.043 Uiso 1 1 calc R . . . .
C41 C 0.5312(5) 0.6545(4) 0.5414(3) 0.0315(12) Uani 1 1 d . . . . .
C42 C 0.5079(5) 0.7234(4) 0.4987(3) 0.0294(11) Uani 1 1 d . . . . .
C43 C 0.5659(4) 0.8506(4) 0.4571(3) 0.0296(11) Uani 1 1 d . . . . .
C44 C 0.6523(4) 0.9170(4) 0.4498(3) 0.0310(11) Uani 1 1 d . . . . .
C45 C 0.7640(5) 0.9212(5) 0.4673(3) 0.0368(13) Uani 1 1 d . . . . .
H45 H 0.7978 0.8762 0.4890 0.044 Uiso 1 1 calc R . . . .
C46 C 0.8247(5) 0.9943(5) 0.4517(3) 0.0401(14) Uani 1 1 d . . . . .
H46 H 0.9014 0.9976 0.4609 0.048 Uiso 1 1 calc R . . . .
C47 C 0.7755(5) 1.0632(5) 0.4226(3) 0.0410(14) Uani 1 1 d . . . . .
H47 H 0.8191 1.1123 0.4126 0.049 Uiso 1 1 calc R . . . .
C48 C 0.6639(5) 1.0605(4) 0.4083(3) 0.0383(13) Uani 1 1 d . . . . .
H48 H 0.6306 1.1084 0.3903 0.046 Uiso 1 1 calc R . . . .
C49 C 0.6026(5) 0.9860(4) 0.4210(3) 0.0327(12) Uani 1 1 d . . . . .
C50 C 0.4861(5) 0.9590(4) 0.4111(3) 0.0298(11) Uani 1 1 d . . . . .
C51 C 0.3080(4) 0.9884(4) 0.3799(3) 0.0297(11) Uani 1 1 d . . . . .
C52 C 0.2307(5) 1.0482(4) 0.3571(3) 0.0323(12) Uani 1 1 d . . . . .
C53 C 0.2430(5) 1.1335(4) 0.3383(4) 0.0435(15) Uani 1 1 d . . . . .
H53 H 0.3123 1.1636 0.3383 0.052 Uiso 1 1 calc R . . . .
C54 C 0.1504(6) 1.1735(5) 0.3197(5) 0.058(2) Uani 1 1 d . . . . .
H54 H 0.1558 1.2312 0.3054 0.069 Uiso 1 1 calc R . . . .
C55 C 0.0489(6) 1.1297(5) 0.3217(5) 0.056(2) Uani 1 1 d . . . . .
H55 H -0.0128 1.1592 0.3096 0.067 Uiso 1 1 calc R . . . .
C56 C 0.0361(5) 1.0448(4) 0.3408(4) 0.0403(14) Uani 1 1 d . . . . .
H56 H -0.0329 1.0154 0.3419 0.048 Uiso 1 1 calc R . . . .
C57 C 0.1290(5) 1.0044(4) 0.3584(3) 0.0316(12) Uani 1 1 d . . . . .
C58 C 0.1471(4) 0.9182(4) 0.3818(3) 0.0271(11) Uani 1 1 d . . . . .
B1 B 0.2021(5) 0.4739(4) 0.0523(3) 0.0283(12) Uani 1 1 d . . . . .
C4A C 0.0004(19) 0.4016(13) 0.2985(9) 0.060(5) Uani 0.5 1 d . . P B 1
H4AA H 0.0450 0.3517 0.3045 0.072 Uiso 0.5 1 calc R . P B 1
H4AB H -0.0484 0.3994 0.3294 0.072 Uiso 0.5 1 calc R . P B 1
C5A C -0.0664(19) 0.3806(16) 0.2247(11) 0.060(5) Uani 0.5 1 d . . P B 1
H5AA H -0.1156 0.4273 0.2199 0.072 Uiso 0.5 1 calc R . P B 1
H5AB H -0.1127 0.3182 0.2139 0.072 Uiso 0.5 1 calc R . P B 1
C4 C -0.0444(12) 0.4330(11) 0.2867(9) 0.038(3) Uani 0.5 1 d . . P B 2
H4A H -0.0742 0.4114 0.3230 0.045 Uiso 0.5 1 calc R . P B 2
H4B H -0.0939 0.4714 0.2633 0.045 Uiso 0.5 1 calc R . P B 2
C5 C -0.0351(14) 0.3461(11) 0.2299(10) 0.034(3) Uani 0.5 1 d . . P B 2
H5A H 0.0215 0.3124 0.2523 0.041 Uiso 0.5 1 calc R . P B 2
H5B H -0.1055 0.3021 0.2115 0.041 Uiso 0.5 1 calc R . P B 2
Cl0A Cl 0.2261(3) 0.7888(3) 0.6947(3) 0.0781(15) Uani 0.5 1 d . U P . .
Cl2S Cl 0.3254(5) 0.6470(4) 0.7474(4) 0.0965(18) Uani 0.5 1 d . U P . .
Cl3S Cl 0.4511(2) 0.7767(2) 0.70074(19) 0.0454(7) Uani 0.5 1 d . . P . .
C1S C 0.3129(12) 0.7161(8) 0.6872(7) 0.040(3) Uani 0.5 1 d . . P . .
H1S H 0.2872 0.6743 0.6382 0.048 Uiso 0.5 1 calc R . P . .
Cl1S Cl 0.6023(7) 0.9917(6) 0.1974(6) 0.077(3) Uani 0.25 1 d . U P . .
Cl10 Cl 0.4413(5) 0.8613(4) 0.2159(4) 0.0481(16) Uani 0.25 1 d . U P . .
Cl12 Cl 0.3788(6) 1.0254(4) 0.1780(5) 0.066(2) Uani 0.25 1 d . U P . .
C4S C 0.4804(15) 0.9757(13) 0.2184(10) 0.021(4) Uani 0.25 1 d . U P . .
H4S H 0.4988 1.0081 0.2699 0.025 Uiso 0.25 1 calc R . P . .
Cl4S Cl 0.3184(7) 0.6653(6) -0.0955(4) 0.0825(17) Uani 0.25 1 d D . P . .
Cl5S Cl 0.4802(7) 0.6457(6) 0.0284(5) 0.0825(17) Uani 0.25 1 d D . P . .
Cl6S Cl 0.3953(7) 0.8202(5) 0.0283(5) 0.0825(17) Uani 0.25 1 d D . P . .
C2S C 0.3633(8) 0.6960(6) -0.0011(5) 0.0825(17) Uani 0.25 1 d D . P . .
H2S H 0.3041 0.6716 0.0181 0.099 Uiso 0.25 1 calc R . P . .
Cl7S Cl 0.30358(18) 0.32596(14) 0.22375(11) 0.0618(5) Uani 1 1 d . . . . .
Cl8S Cl 0.1596(3) 0.16269(17) 0.12890(15) 0.0971(10) Uani 1 1 d . . . . .
Cl9S Cl 0.3703(3) 0.2243(2) 0.10699(14) 0.0922(9) Uani 1 1 d . . . . .
C3S C 0.2594(8) 0.2595(6) 0.1354(5) 0.068(2) Uani 1 1 d . . . . .
H3S H 0.2248 0.2997 0.1043 0.082 Uiso 1 1 calc R . . . .
Cl13 Cl 0.1612(18) 1.0110(10) -0.1691(6) 0.075(3) Uani 0.125 1 d D . P . .
Cl14 Cl 0.1043(17) 0.8636(9) -0.1097(7) 0.075(3) Uani 0.125 1 d D . P . .
Cl15 Cl 0.2532(17) 1.0275(9) -0.0195(6) 0.075(3) Uani 0.125 1 d D . P . .
C5S C 0.203(3) 0.9544(17) -0.1029(11) 0.075(3) Uani 0.125 1 d D . P . .
H5S H 0.2658 0.9254 -0.1129 0.090 Uiso 0.125 1 calc R . P . .
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'
Cl Cl 0.1780 0.2030 '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 N7 81.11(15) . . ?
O2 Zr1 N9 145.53(15) . . ?
O2 Zr1 N11 138.93(16) . . ?
O2 Zr1 N13 76.64(15) . . ?
O4 Zr1 O2 82.51(15) . . ?
O4 Zr1 O6 84.74(15) . . ?
O4 Zr1 N7 163.59(16) . . ?
O4 Zr1 N9 118.90(16) . . ?
O4 Zr1 N11 74.17(16) . . ?
O4 Zr1 N13 101.18(16) . . ?
O6 Zr1 O2 82.72(14) . . ?
O6 Zr1 N7 92.12(15) . . ?
O6 Zr1 N9 73.59(15) . . ?
O6 Zr1 N11 126.95(16) . . ?
O6 Zr1 N13 157.49(16) . . ?
N7 Zr1 N9 75.24(16) . . ?
N7 Zr1 N13 76.04(16) . . ?
N11 Zr1 N7 119.75(17) . . ?
N11 Zr1 N9 75.35(16) . . ?
N11 Zr1 N13 75.40(16) . . ?
N13 Zr1 N9 120.18(16) . . ?
N1 Fe1 N2 78.98(18) . . ?
N1 Fe1 N4 155.47(19) . . ?
N1 Fe1 N5 84.60(19) . . ?
N1 Fe1 N6 110.96(19) . . ?
N2 Fe1 N4 89.00(19) . . ?
N3 Fe1 N1 86.66(19) . . ?
N3 Fe1 N2 113.91(19) . . ?
N3 Fe1 N4 78.7(2) . . ?
N3 Fe1 N5 86.7(2) . . ?
N3 Fe1 N6 155.4(2) . . ?
N5 Fe1 N2 152.54(19) . . ?
N5 Fe1 N4 113.8(2) . . ?
N6 Fe1 N2 87.04(19) . . ?
N6 Fe1 N4 89.43(19) . . ?
N6 Fe1 N5 78.43(19) . . ?
N1 O1 B1 111.5(4) . . ?
N2 O2 Zr1 123.5(3) . . ?
N3 O3 B1 111.5(4) . . ?
N4 O4 Zr1 125.5(3) . . ?
N5 O5 B1 112.4(4) . . ?
N6 O6 Zr1 125.2(3) . . ?
O1 N1 Fe1 124.0(3) . . ?
C1 N1 Fe1 118.5(4) . . ?
C1 N1 O1 117.0(4) . . ?
O2 N2 Fe1 126.0(3) . . ?
C2 N2 Fe1 116.6(3) . . ?
C2 N2 O2 116.2(4) . . ?
O3 N3 Fe1 123.7(3) . . ?
C7 N3 Fe1 119.7(4) . . ?
C7 N3 O3 115.5(5) . . ?
O4 N4 Fe1 126.5(3) . . ?
C8 N4 Fe1 117.2(4) . . ?
C8 N4 O4 115.7(5) . . ?
O5 N5 Fe1 123.0(3) . . ?
C13 N5 Fe1 118.8(4) . . ?
C13 N5 O5 116.3(4) . . ?
O6 N6 Fe1 126.5(3) . . ?
C14 N6 Fe1 118.5(4) . . ?
C14 N6 O6 114.5(4) . . ?
C27 N7 Zr1 122.6(3) . . ?
C27 N7 C34 107.9(4) . . ?
C34 N7 Zr1 125.4(4) . . ?
C58 N8 C27 122.7(5) . . ?
C51 N9 Zr1 123.0(4) . . ?
C51 N9 C58 108.2(4) . . ?
C58 N9 Zr1 122.1(3) . . ?
C50 N10 C51 122.3(5) . . ?
C43 N11 Zr1 122.2(3) . . ?
C50 N11 Zr1 123.2(3) . . ?
C50 N11 C43 107.0(4) . . ?
C43 N12 C42 122.5(5) . . ?
C35 N13 Zr1 125.2(3) . . ?
C35 N13 C42 107.9(4) . . ?
C42 N13 Zr1 123.2(4) . . ?
C35 N14 C34 122.8(5) . . ?
N1 C1 C2 112.0(5) . . ?
N1 C1 C6 125.4(5) . . ?
C2 C1 C6 122.6(5) . . ?
N2 C2 C1 112.6(5) . . ?
N2 C2 C3 124.8(5) . . ?
C1 C2 C3 122.6(5) . . ?
C2 C3 H3BC 109.6 . . ?
C2 C3 H3BD 109.6 . . ?
C2 C3 H3AA 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
C2 C3 C4A 111.0(8) . . ?
C2 C3 C4 110.3(7) . . ?
H3BC C3 H3BD 108.1 . . ?
H3AA C3 H3AB 108.0 . . ?
C4A C3 H3AA 109.4 . . ?
C4A C3 H3AB 109.4 . . ?
C4 C3 H3BC 109.6 . . ?
C4 C3 H3BD 109.6 . . ?
C1 C6 H6BC 109.0 . . ?
C1 C6 H6BD 109.0 . . ?
C1 C6 H6AA 109.9 . . ?
C1 C6 H6AB 109.9 . . ?
C1 C6 C5A 108.8(9) . . ?
C1 C6 C5 112.8(8) . . ?
H6BC C6 H6BD 107.8 . . ?
H6AA C6 H6AB 108.3 . . ?
C5A C6 H6AA 109.9 . . ?
C5A C6 H6AB 109.9 . . ?
C5 C6 H6BC 109.0 . . ?
C5 C6 H6BD 109.0 . . ?
N3 C7 C8 111.3(5) . . ?
N3 C7 C12 125.2(5) . . ?
C8 C7 C12 123.4(5) . . ?
N4 C8 C7 112.6(5) . . ?
N4 C8 C9 124.7(5) . . ?
C7 C8 C9 122.6(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.7(5) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.5(5) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.4(5) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C7 C12 C11 110.4(5) . . ?
C7 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N5 C13 C14 111.7(5) . . ?
N5 C13 C18 125.8(5) . . ?
C14 C13 C18 122.3(5) . . ?
N6 C14 C13 111.9(5) . . ?
N6 C14 C15 125.4(5) . . ?
C13 C14 C15 122.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.9(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.8(6) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 112.8(6) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C13 C18 C17 110.0(5) . . ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C24 116.8(5) . . ?
C20 C19 B1 121.2(5) . . ?
C24 C19 B1 122.0(5) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 117.8(5) . . ?
C21 C22 C25 119.5(5) . . ?
C23 C22 C25 122.7(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.1(5) . . ?
C23 C24 H24 119.0 . . ?
C22 C25 H25 117.0 . . ?
C26 C25 C22 126.1(6) . . ?
C26 C25 H25 117.0 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
N7 C27 C28 109.5(4) . . ?
N8 C27 N7 127.5(5) . . ?
N8 C27 C28 122.7(5) . . ?
C29 C28 C27 132.6(5) . . ?
C29 C28 C33 121.0(5) . . ?
C33 C28 C27 106.3(5) . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(5) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(6) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.5(5) . . ?
C33 C32 H32 121.2 . . ?
C28 C33 C34 106.2(5) . . ?
C32 C33 C28 121.2(5) . . ?
C32 C33 C34 132.6(5) . . ?
N7 C34 C33 109.9(4) . . ?
N14 C34 N7 128.2(5) . . ?
N14 C34 C33 122.0(5) . . ?
N13 C35 C36 109.9(5) . . ?
N14 C35 N13 127.7(5) . . ?
N14 C35 C36 122.3(5) . . ?
C37 C36 C35 132.4(6) . . ?
C37 C36 C41 121.6(5) . . ?
C41 C36 C35 106.0(5) . . ?
C36 C37 H37 121.5 . . ?
C38 C37 C36 117.0(6) . . ?
C38 C37 H37 121.5 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.5(6) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.1(6) . . ?
C41 C40 H40 121.4 . . ?
C36 C41 C42 106.8(5) . . ?
C40 C41 C36 121.4(5) . . ?
C40 C41 C42 131.8(6) . . ?
N12 C42 N13 128.1(5) . . ?
N12 C42 C41 122.5(5) . . ?
N13 C42 C41 109.3(5) . . ?
N11 C43 C44 109.9(5) . . ?
N12 C43 N11 127.6(5) . . ?
N12 C43 C44 122.5(5) . . ?
C45 C44 C43 131.5(6) . . ?
C45 C44 C49 121.6(6) . . ?
C49 C44 C43 106.8(5) . . ?
C44 C45 H45 121.5 . . ?
C44 C45 C46 117.1(6) . . ?
C46 C45 H45 121.5 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(6) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(6) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 121.1 . . ?
C49 C48 C47 117.9(6) . . ?
C49 C48 H48 121.1 . . ?
C44 C49 C50 105.9(5) . . ?
C48 C49 C44 121.0(6) . . ?
C48 C49 C50 133.2(6) . . ?
N10 C50 N11 127.5(5) . . ?
N10 C50 C49 122.1(5) . . ?
N11 C50 C49 110.4(5) . . ?
N9 C51 C52 109.8(5) . . ?
N10 C51 N9 128.1(5) . . ?
N10 C51 C52 122.1(5) . . ?
C53 C52 C51 132.2(6) . . ?
C53 C52 C57 121.4(5) . . ?
C57 C52 C51 106.3(5) . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 117.5(6) . . ?
C54 C53 H53 121.2 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(6) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.0(6) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 H56 121.5 . . ?
C55 C56 C57 116.9(6) . . ?
C57 C56 H56 121.5 . . ?
C52 C57 C58 106.3(5) . . ?
C56 C57 C52 121.4(5) . . ?
C56 C57 C58 132.3(6) . . ?
N8 C58 N9 128.0(5) . . ?
N8 C58 C57 122.6(5) . . ?
N9 C58 C57 109.3(5) . . ?
O1 B1 C19 110.6(5) . . ?
O3 B1 O1 108.5(4) . . ?
O3 B1 C19 108.3(5) . . ?
O5 B1 O1 109.4(4) . . ?
O5 B1 O3 111.4(4) . . ?
O5 B1 C19 108.6(4) . . ?
C3 C4A H4AA 108.5 . . ?
C3 C4A H4AB 108.5 . . ?
H4AA C4A H4AB 107.5 . . ?
C5A C4A C3 115.0(15) . . ?
C5A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
C6 C5A H5AA 108.3 . . ?
C6 C5A H5AB 108.3 . . ?
C4A C5A C6 116.0(17) . . ?
C4A C5A H5AA 108.3 . . ?
C4A C5A H5AB 108.3 . . ?
H5AA C5A H5AB 107.4 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.1(11) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
C6 C5 C4 109.1(11) . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
Cl0A C1S Cl2S 113.6(7) . . ?
Cl0A C1S Cl3S 112.8(7) . . ?
Cl0A C1S H1S 108.4 . . ?
Cl2S C1S Cl3S 105.2(8) . . ?
Cl2S C1S H1S 108.4 . . ?
Cl3S C1S H1S 108.4 . . ?
Cl1S C4S H4S 104.5 . . ?
Cl10 C4S Cl1S 110.4(11) . . ?
Cl10 C4S H4S 104.5 . . ?
Cl12 C4S Cl1S 118.0(12) . . ?
Cl12 C4S Cl10 113.4(11) . . ?
Cl12 C4S H4S 104.5 . . ?
Cl4S C2S Cl6S 108.9(4) . . ?
Cl4S C2S H2S 109.5 . . ?
Cl5S C2S Cl4S 109.2(4) . . ?
Cl5S C2S Cl6S 110.2(4) . . ?
Cl5S C2S H2S 109.5 . . ?
Cl6S C2S H2S 109.5 . . ?
Cl7S C3S Cl8S 108.9(5) . . ?
Cl7S C3S Cl9S 110.7(5) . . ?
Cl7S C3S H3S 108.3 . . ?
Cl8S C3S H3S 108.3 . . ?
Cl9S C3S Cl8S 112.1(5) . . ?
Cl9S C3S H3S 108.3 . . ?
Cl13 C5S Cl15 114.1(15) . . ?
Cl13 C5S H5S 105.9 . . ?
Cl14 C5S Cl13 109.8(15) . . ?
Cl14 C5S Cl15 114.4(16) . . ?
Cl14 C5S H5S 105.9 . . ?
Cl15 C5S H5S 105.9 . . ?
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 2.128(4) . ?
Zr1 O4 2.082(4) . ?
Zr1 O6 2.093(4) . ?
Zr1 N7 2.256(5) . ?
Zr1 N9 2.267(4) . ?
Zr1 N11 2.250(4) . ?
Zr1 N13 2.265(4) . ?
Fe1 N1 1.917(5) . ?
Fe1 N2 1.924(5) . ?
Fe1 N3 1.889(5) . ?
Fe1 N4 1.933(5) . ?
Fe1 N5 1.917(5) . ?
Fe1 N6 1.917(5) . ?
O1 N1 1.382(5) . ?
O1 B1 1.509(7) . ?
O2 N2 1.356(5) . ?
O3 N3 1.389(6) . ?
O3 B1 1.503(7) . ?
O4 N4 1.357(6) . ?
O5 N5 1.378(6) . ?
O5 B1 1.492(7) . ?
O6 N6 1.357(6) . ?
N1 C1 1.298(7) . ?
N2 C2 1.317(7) . ?
N3 C7 1.310(7) . ?
N4 C8 1.313(7) . ?
N5 C13 1.305(7) . ?
N6 C14 1.309(7) . ?
N7 C27 1.375(7) . ?
N7 C34 1.376(7) . ?
N8 C27 1.329(7) . ?
N8 C58 1.315(7) . ?
N9 C51 1.370(7) . ?
N9 C58 1.371(7) . ?
N10 C50 1.329(7) . ?
N10 C51 1.335(7) . ?
N11 C43 1.385(7) . ?
N11 C50 1.377(7) . ?
N12 C42 1.322(7) . ?
N12 C43 1.322(7) . ?
N13 C35 1.369(7) . ?
N13 C42 1.377(7) . ?
N14 C34 1.332(7) . ?
N14 C35 1.331(7) . ?
C1 C2 1.443(7) . ?
C1 C6 1.491(8) . ?
C2 C3 1.481(8) . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 C4A 1.483(17) . ?
C3 C4 1.591(16) . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C5A 1.52(2) . ?
C6 C5 1.519(19) . ?
C7 C8 1.438(8) . ?
C7 C12 1.487(8) . ?
C8 C9 1.484(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.534(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.447(8) . ?
C13 C18 1.492(7) . ?
C14 C15 1.497(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.484(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.539(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.399(7) . ?
C19 C24 1.401(8) . ?
C19 B1 1.578(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(8) . ?
C22 C23 1.399(8) . ?
C22 C25 1.472(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.321(9) . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C27 C28 1.456(8) . ?
C28 C29 1.382(8) . ?
C28 C33 1.409(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(8) . ?
C33 C34 1.452(8) . ?
C35 C36 1.463(7) . ?
C36 C37 1.393(8) . ?
C36 C41 1.396(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(8) . ?
C41 C42 1.460(7) . ?
C43 C44 1.451(8) . ?
C44 C45 1.382(8) . ?
C44 C49 1.403(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(8) . ?
C49 C50 1.459(8) . ?
C51 C52 1.451(7) . ?
C52 C53 1.385(8) . ?
C52 C57 1.401(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(8) . ?
C57 C58 1.461(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.46(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.57(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Cl0A C1S 1.650(13) . ?
Cl2S C1S 1.712(13) . ?
Cl3S C1S 1.826(14) . ?
C1S H1S 1.0000 . ?
Cl1S C4S 1.73(2) . ?
Cl10 C4S 1.693(19) . ?
Cl12 C4S 1.68(2) . ?
C4S H4S 1.0000 . ?
Cl4S C2S 1.773(5) . ?
Cl5S C2S 1.772(5) . ?
Cl6S C2S 1.775(5) . ?
C2S H2S 1.0000 . ?
Cl7S C3S 1.757(9) . ?
Cl8S C3S 1.768(10) . ?
Cl9S C3S 1.760(10) . ?
C3S H3S 1.0000 . ?
Cl13 C5S 1.706(19) . ?
Cl14 C5S 1.70(2) . ?
Cl15 C5S 1.717(19) . ?
C5S H5S 1.0000 . ?
