#------------------------------------------------------------------------------
#$Date: 2016-11-17 03:27:47 +0200 (Thu, 17 Nov 2016) $
#$Revision: 188519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/45/1544589.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_1544589
loop_
_publ_author_name
'Ebrahimi, Tannaz'
'Aluthge, Dinesh C.'
'Hatzikiriakos, Savvas G.'
'Mehrkhodavandi, Parisa'
_publ_section_title
;
 Highly Active Chiral Zinc Catalysts for Immortal Polymerization of
 β-Butyrolactone Form Melt Processable Syndio-Rich Poly(hydroxybutyrate)
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.6b01908
_journal_year                    2016
_chemical_formula_moiety         'C80 H100 N4 O4 Zn2'
_chemical_formula_sum            'C80 H100 N4 O4 Zn2'
_chemical_formula_weight         1312.37
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                91.335(3)
_cell_angle_beta                 107.129(3)
_cell_angle_gamma                109.096(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0439(15)
_cell_length_b                   12.0523(15)
_cell_length_c                   13.1052(16)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.44
_cell_volume                     1702.7(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48808
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         1.640
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8437.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       blade
_exptl_crystal_F_000             700
_exptl_crystal_recrystallization_method
'grown in a mixture of dichloromethane and diethyl ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         10305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0323P)²+0.6906P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8529
_reflns_number_total             10305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma6b01908_si_002.cif
_cod_data_source_block           pm149
_cod_database_code               1544589
_shelxl_version_number           2012-9
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C1(H1A), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B), C9(H9A,H9B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C13(H13), C30(H30), C11(H11), C24(H24), C21(H21), C29(H29),
 C20(H20), C22(H22), C33(H33), C39(H39), C23(H23), C36(H36), C38(H38), C37(H37),
  C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C),
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_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
Zn1 Zn 0.51437(2) 0.39879(2) 0.43915(2) 0.00801(4) Uani 1 1 d .
O1 O 0.36734(9) 0.25608(8) 0.37483(8) 0.01113(18) Uani 1 1 d .
O2 O 0.53320(9) 0.56911(8) 0.42760(8) 0.01056(18) Uani 1 1 d .
N1 N 0.58952(10) 0.37512(9) 0.31282(9) 0.0088(2) Uani 1 1 d .
H1 H 0.6342 0.4562 0.2988 0.011 Uiso 1 1 calc R
N2 N 0.68613(10) 0.37477(10) 0.53563(9) 0.0107(2) Uani 1 1 d .
C14 C 0.25182(12) 0.05820(11) 0.28608(10) 0.0090(2) Uani 1 1 d .
C10 C 0.40575(12) 0.19249(11) 0.21785(10) 0.0085(2) Uani 1 1 d .
C35 C 0.64065(13) 0.64843(11) 0.29737(11) 0.0120(3) Uani 1 1 d .
C16 C 0.16675(12) 0.03572(11) 0.35651(10) 0.0097(2) Uani 1 1 d .
C40 C 0.75301(14) 0.66990(12) 0.27668(12) 0.0156(3) Uani 1 1 d .
H40 H 0.8270 0.6835 0.3350 0.019 Uiso 1 1 calc R
C13 C 0.23227(12) -0.02861(11) 0.20387(10) 0.0098(2) Uani 1 1 d .
H13 H 0.1738 -0.1052 0.2000 0.012 Uiso 1 1 calc R
C4 C 0.94617(13) 0.33616(13) 0.43487(12) 0.0152(3) Uani 1 1 d .
H4A H 0.9904 0.4217 0.4364 0.018 Uiso 1 1 calc R
H4B H 1.0089 0.2985 0.4626 0.018 Uiso 1 1 calc R
C19 C 0.23689(12) 0.03860(11) 0.47605(11) 0.0098(2) Uani 1 1 d .
C30 C -0.08942(14) -0.19679(14) -0.07012(12) 0.0192(3) Uani 1 1 d .
H30 H -0.1479 -0.1573 -0.0858 0.023 Uiso 1 1 calc R
C12 C 0.29365(12) -0.00958(11) 0.12691(10) 0.0100(2) Uani 1 1 d .
C15 C 0.34453(12) 0.17239(11) 0.29682(10) 0.0087(2) Uani 1 1 d .
C8 C 0.64131(14) 0.25950(13) 0.57480(12) 0.0162(3) Uani 1 1 d .
H8A H 0.5836 0.2620 0.6134 0.024 Uiso 1 1 calc GR
H8B H 0.7119 0.2436 0.6236 0.024 Uiso 1 1 calc GR
H8C H 0.5988 0.1965 0.5134 0.024 Uiso 1 1 calc GR
C11 C 0.38029(12) 0.10270(12) 0.13584(10) 0.0103(2) Uani 1 1 d .
H11 H 0.4235 0.1189 0.0847 0.012 Uiso 1 1 calc R
C24 C 0.18329(13) 0.05083(12) 0.55481(11) 0.0133(3) Uani 1 1 d .
H24 H 0.1059 0.0627 0.5341 0.016 Uiso 1 1 calc R
C17 C 0.06328(13) -0.08754(12) 0.32097(11) 0.0134(3) Uani 1 1 d .
H17A H 0.0134 -0.0928 0.2457 0.020 Uiso 1 1 calc GR
H17B H 0.0102 -0.0988 0.3667 0.020 Uiso 1 1 calc GR
H17C H 0.1007 -0.1491 0.3279 0.020 Uiso 1 1 calc GR
C21 C 0.40890(13) 0.01742(13) 0.61766(12) 0.0147(3) Uani 1 1 d .
H21 H 0.4867 0.0065 0.6388 0.018 Uiso 1 1 calc R
C3 C 0.86855(13) 0.28098(13) 0.31932(12) 0.0148(3) Uani 1 1 d .
H3A H 0.8320 0.1940 0.3165 0.018 Uiso 1 1 calc R
H3B H 0.9223 0.2973 0.2729 0.018 Uiso 1 1 calc R
C29 C 0.03690(13) -0.13191(13) -0.02809(12) 0.0159(3) Uani 1 1 d .
H29 H 0.0633 -0.0479 -0.0168 0.019 Uiso 1 1 calc R
C20 C 0.35060(13) 0.02200(12) 0.50946(11) 0.0123(3) Uani 1 1 d .
H20 H 0.3893 0.0136 0.4576 0.015 Uiso 1 1 calc R
C22 C 0.35343(13) 0.02885(12) 0.69436(11) 0.0150(3) Uani 1 1 d .
H22 H 0.3924 0.0249 0.7679 0.018 Uiso 1 1 calc R
C7 C 0.75402(13) 0.46846(13) 0.62922(11) 0.0158(3) Uani 1 1 d .
H7A H 0.7825 0.5454 0.6039 0.024 Uiso 1 1 calc GR
H7B H 0.8257 0.4517 0.6750 0.024 Uiso 1 1 calc GR
H7C H 0.6989 0.4703 0.6708 0.024 Uiso 1 1 calc GR
C18 C 0.10028(13) 0.12762(12) 0.34052(11) 0.0130(3) Uani 1 1 d .
H18A H 0.1617 0.2073 0.3676 0.019 Uiso 1 1 calc GR
H18B H 0.0404 0.1102 0.3801 0.019 Uiso 1 1 calc GR
H18C H 0.0568 0.1234 0.2637 0.019 Uiso 1 1 calc GR
C25 C 0.26486(13) -0.11016(12) 0.03769(11) 0.0126(3) Uani 1 1 d .
C2 C 0.76480(13) 0.33143(12) 0.27699(11) 0.0130(3) Uani 1 1 d .
H2A H 0.7124 0.2904 0.2038 0.016 Uiso 1 1 calc R
H2B H 0.8020 0.4165 0.2713 0.016 Uiso 1 1 calc R
C33 C 0.08344(14) -0.30882(13) -0.02158(14) 0.0231(3) Uani 1 1 d .
H33 H 0.1413 -0.3489 -0.0049 0.028 Uiso 1 1 calc R
C1 C 0.68285(12) 0.31789(11) 0.34944(11) 0.0098(2) Uani 1 1 d .
H1A H 0.6394 0.2317 0.3499 0.012 Uiso 1 1 calc R
C5 C 0.86406(13) 0.32009(12) 0.50732(11) 0.0137(3) Uani 1 1 d .
H5A H 0.8242 0.2346 0.5097 0.016 Uiso 1 1 calc R
H5B H 0.9160 0.3580 0.5815 0.016 Uiso 1 1 calc R
C28 C 0.12592(12) -0.18582(12) -0.00207(11) 0.0115(2) Uani 1 1 d .
C39 C 0.75789(15) 0.67161(14) 0.17184(13) 0.0220(3) Uani 1 1 d .
H39 H 0.8349 0.6870 0.1591 0.026 Uiso 1 1 calc R
C27 C 0.29625(15) -0.05910(15) -0.06125(13) 0.0238(3) Uani 1 1 d .
H27A H 0.2548 -0.0019 -0.0840 0.036 Uiso 1 1 calc GR
H27B H 0.2678 -0.1235 -0.1203 0.036 Uiso 1 1 calc GR
H27C H 0.3862 -0.0194 -0.0424 0.036 Uiso 1 1 calc GR
C23 C 0.24036(13) 0.04611(12) 0.66252(11) 0.0148(3) Uani 1 1 d .
H23 H 0.2020 0.0547 0.7145 0.018 Uiso 1 1 calc R
C26 C 0.34550(15) -0.18489(15) 0.08077(15) 0.0258(4) Uani 1 1 d .
H26A H 0.4331 -0.1340 0.1054 0.039 Uiso 1 1 calc GR
H26B H 0.3315 -0.2463 0.0233 0.039 Uiso 1 1 calc GR
H26C H 0.3236 -0.2222 0.1412 0.039 Uiso 1 1 calc GR
C9 C 0.48671(12) 0.31614(11) 0.21196(10) 0.0097(2) Uani 1 1 d .
H9A H 0.5224 0.3126 0.1534 0.012 Uiso 1 1 calc R
H9B H 0.4340 0.3655 0.1925 0.012 Uiso 1 1 calc R
C36 C 0.53326(14) 0.62714(13) 0.21043(12) 0.0160(3) Uani 1 1 d .
H36 H 0.4561 0.6118 0.2228 0.019 Uiso 1 1 calc R
C38 C 0.65044(17) 0.65084(15) 0.08635(13) 0.0256(3) Uani 1 1 d .
H38 H 0.6535 0.6520 0.0147 0.031 Uiso 1 1 calc R
C6 C 0.76389(12) 0.37525(11) 0.46509(11) 0.0099(2) Uani 1 1 d .
H6 H 0.8082 0.4602 0.4608 0.012 Uiso 1 1 calc R
C34 C 0.63883(13) 0.65310(12) 0.41251(11) 0.0137(3) Uani 1 1 d .
H34A H 0.7138 0.6404 0.4589 0.016 Uiso 1 1 calc R
H34B H 0.6434 0.7334 0.4366 0.016 Uiso 1 1 calc R
C37 C 0.53772(16) 0.62815(15) 0.10556(13) 0.0223(3) Uani 1 1 d .
H37 H 0.4638 0.6133 0.0469 0.027 Uiso 1 1 calc R
C31 C -0.12926(15) -0.31859(15) -0.08890(14) 0.0254(3) Uani 1 1 d .
H31 H -0.2153 -0.3637 -0.1178 0.030 Uiso 1 1 calc R
C32 C -0.04315(16) -0.37446(15) -0.06537(17) 0.0311(4) Uani 1 1 d .
H32 H -0.0701 -0.4584 -0.0791 0.037 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 Zn1 118.38(3) . 2_666
O1 Zn1 O2 95.32(4) . 2_666
O1 Zn1 O2 128.93(4) . .
O1 Zn1 N1 91.12(4) . .
O1 Zn1 N2 117.83(4) . .
O2 Zn1 Zn1 41.94(3) . 2_666
O2 Zn1 Zn1 40.65(3) 2_666 2_666
O2 Zn1 O2 82.59(4) . 2_666
O2 Zn1 N1 96.46(4) . .
O2 Zn1 N1 172.42(4) 2_666 .
O2 Zn1 N2 93.24(4) 2_666 .
O2 Zn1 N2 113.24(4) . .
N1 Zn1 Zn1 137.90(3) . 2_666
N1 Zn1 N2 80.19(4) . .
N2 Zn1 Zn1 107.30(3) . 2_666
C15 O1 Zn1 130.39(8) . .
Zn1 O2 Zn1 97.41(4) . 2_666
C34 O2 Zn1 118.37(8) . 2_666
C34 O2 Zn1 123.17(8) . .
C1 N1 Zn1 110.68(8) . .
C1 N1 C9 115.87(10) . .
C9 N1 Zn1 109.63(8) . .
C8 N2 Zn1 103.45(8) . .
C8 N2 C6 113.42(10) . .
C7 N2 Zn1 110.75(8) . .
C7 N2 C8 108.97(11) . .
C7 N2 C6 111.20(10) . .
C6 N2 Zn1 108.81(8) . .
C13 C14 C16 120.45(11) . .
C13 C14 C15 118.82(12) . .
C15 C14 C16 120.46(11) . .
C15 C10 C9 120.06(11) . .
C11 C10 C15 121.21(12) . .
C11 C10 C9 118.21(11) . .
C40 C35 C34 119.93(13) . .
C36 C35 C40 118.44(13) . .
C36 C35 C34 121.60(12) . .
C14 C16 C19 112.63(10) . .
C14 C16 C17 111.43(11) . .
C14 C16 C18 108.50(10) . .
C19 C16 C17 106.20(11) . .
C19 C16 C18 111.69(11) . .
C17 C16 C18 106.22(11) . .
C39 C40 C35 120.98(14) . .
C14 C13 C12 123.93(12) . .
C3 C4 C5 110.81(11) . .
C24 C19 C16 120.10(12) . .
C20 C19 C16 122.21(11) . .
C20 C19 C24 117.57(12) . .
C31 C30 C29 119.65(14) . .
C13 C12 C25 120.48(12) . .
C11 C12 C13 116.72(12) . .
C11 C12 C25 122.80(12) . .
O1 C15 C14 120.60(11) . .
O1 C15 C10 122.07(11) . .
C10 C15 C14 117.28(11) . .
C12 C11 C10 121.93(12) . .
C23 C24 C19 121.59(13) . .
C22 C21 C20 120.14(13) . .
C4 C3 C2 110.60(11) . .
C30 C29 C28 122.30(13) . .
C19 C20 C21 121.27(12) . .
C21 C22 C23 119.34(13) . .
C28 C25 C12 111.22(11) . .
C28 C25 C27 106.39(11) . .
C27 C25 C12 110.61(12) . .
C26 C25 C12 108.81(11) . .
C26 C25 C28 111.73(12) . .
C26 C25 C27 108.02(13) . .
C3 C2 C1 112.77(11) . .
C28 C33 C32 121.03(15) . .
N1 C1 C2 112.37(11) . .
N1 C1 C6 107.73(10) . .
C2 C1 C6 109.71(11) . .
C6 C5 C4 110.83(11) . .
C29 C28 C25 120.36(12) . .
C33 C28 C29 116.99(13) . .
C33 C28 C25 122.47(12) . .
C38 C39 C40 119.88(14) . .
C24 C23 C22 120.09(13) . .
N1 C9 C10 114.77(11) . .
C37 C36 C35 120.73(14) . .
C39 C38 C37 119.82(14) . .
N2 C6 C1 111.25(10) . .
N2 C6 C5 115.21(11) . .
C5 C6 C1 110.15(10) . .
O2 C34 C35 114.48(11) . .
C36 C37 C38 120.16(15) . .
C30 C31 C32 119.40(15) . .
C31 C32 C33 120.63(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn1 3.0515(4) 2_666
Zn1 O1 1.9659(10) .
Zn1 O2 2.0045(10) .
Zn1 O2 2.0568(9) 2_666
Zn1 N1 2.1613(11) .
Zn1 N2 2.1976(12) .
O1 C15 1.3204(15) .
O2 Zn1 2.0568(9) 2_666
O2 C34 1.4133(16) .
N1 C1 1.4746(16) .
N1 C9 1.4839(17) .
N2 C8 1.4802(18) .
N2 C7 1.4794(17) .
N2 C6 1.4961(17) .
C14 C16 1.5368(18) .
C14 C13 1.3956(18) .
C14 C15 1.4330(18) .
C10 C15 1.4205(17) .
C10 C11 1.3982(18) .
C10 C9 1.5088(18) .
C35 C40 1.4007(19) .
C35 C36 1.392(2) .
C35 C34 1.5154(19) .
C16 C19 1.5388(18) .
C16 C17 1.5464(18) .
C16 C18 1.5505(18) .
C40 C39 1.393(2) .
C13 C12 1.3983(18) .
C4 C3 1.524(2) .
C4 C5 1.534(2) .
C19 C24 1.3969(18) .
C19 C20 1.3919(18) .
C30 C29 1.392(2) .
C30 C31 1.378(2) .
C12 C11 1.3894(18) .
C12 C25 1.5418(18) .
C24 C23 1.388(2) .
C21 C20 1.396(2) .
C21 C22 1.387(2) .
C3 C2 1.5307(19) .
C29 C28 1.3924(19) .
C22 C23 1.388(2) .
C25 C28 1.5392(19) .
C25 C27 1.542(2) .
C25 C26 1.532(2) .
C2 C1 1.5350(18) .
C33 C28 1.391(2) .
C33 C32 1.398(2) .
C1 C6 1.5382(19) .
C5 C6 1.5337(18) .
C39 C38 1.383(2) .
C36 C37 1.391(2) .
C38 C37 1.394(2) .
C31 C32 1.379(2) .
