#------------------------------------------------------------------------------
#$Date: 2018-11-06 01:29:02 +0200 (Tue, 06 Nov 2018) $
#$Revision: 211799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/01/1550187.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_1550187
loop_
_publ_author_name
'Yang, Xuemei'
'Elrod, Lindy C.'
'Reibenspies, Joseph'
'Hall, Michael B.'
'Darensbourg, Marcetta Y.'
_publ_section_title
;
 Oxygen Uptake in Complexes Related to [NiFeS] and [NiFeSe] Hydrogenase
 Active Sites
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04436H
_journal_year                    2019
_chemical_formula_moiety         'C20 H27 Fe N2 Ni O2 S Se, B F4, C1 H2 Cl2'
_chemical_formula_sum            'C21 H30 B Cl2 F4 Fe N2 Ni O2 S Se'
_chemical_formula_weight         725.76
_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     dual
_audit_creation_date             2018-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-13 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                108.489(8)
_cell_angle_beta                 114.188(5)
_cell_angle_gamma                103.182(9)
_cell_formula_units_Z            2
_cell_length_a                   11.4360(15)
_cell_length_b                   11.886(3)
_cell_length_c                   12.4060(17)
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.08
_cell_measurement_theta_min      4.41
_cell_volume                     1328.1(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Micro-Source CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40945
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.354
_diffrn_reflns_theta_min         4.308
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.879
_exptl_absorpt_correction_T_max  0.2772
_exptl_absorpt_correction_T_min  0.1257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1035 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.4535. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0306
_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)+(0.0345P)²+2.3259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4910
_reflns_number_total             5209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04436h2.cif
_cod_data_source_block           163_3
_cod_original_cell_volume        1328.1(4)
_cod_database_code               1550187
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1_1-C1_1 = Cl2_1-C1_1
 1.771 with sigma of 0.01
 Cl1_1-Cl2_1
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl1_1 \\sim Cl2_1 \\sim C1_1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uiso(Cl1_1) = Uiso(Cl2_1) = Uiso(C1_1)
4. Rigid body (RIGU) restrains
 Cl1_1, Cl2_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C1A(H1AA,H1AB), C1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_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
Se1 Se 0.16285(3) 0.66490(3) 0.22237(3) 0.02072(8) Uani 1 1 d . . . . .
Ni1 Ni 0.47591(4) 0.81358(4) 0.46997(4) 0.01862(11) Uani 1 1 d . . . . .
Fe1 Fe 0.12238(4) 0.71287(4) 0.39795(4) 0.01789(10) Uani 1 1 d . . . . .
S1 S 0.33612(6) 0.87996(6) 0.51974(6) 0.02015(13) Uani 1 1 d . . . . .
O1 O 0.2255(2) 0.5395(2) 0.4881(2) 0.0353(5) Uani 1 1 d . . . . .
O2 O 0.34575(18) 0.73522(18) 0.28665(18) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.6126(2) 0.8809(2) 0.6545(2) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.6227(2) 0.7693(2) 0.4470(2) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.1873(3) 0.6090(3) 0.4511(3) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.4272(3) 0.9136(3) 0.6950(3) 0.0281(6) Uani 1 1 d . . . . .
H2A H 0.403552 0.974587 0.746250 0.034 Uiso 1 1 calc R . . . .
H2B H 0.401610 0.833901 0.702431 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5823(3) 0.9715(3) 0.7438(3) 0.0251(6) Uani 1 1 d . . . . .
H3A H 0.608187 1.055159 0.743974 0.030 Uiso 1 1 calc R . . . .
H3B H 0.637416 0.985151 0.834290 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7548(3) 0.9492(3) 0.6785(3) 0.0245(5) Uani 1 1 d . . . . .
H4A H 0.826733 0.947893 0.754127 0.029 Uiso 1 1 calc R . . . .
H4B H 0.773062 1.039428 0.698466 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7598(3) 0.8808(3) 0.5540(3) 0.0240(5) Uani 1 1 d . . . . .
H5A H 0.782169 0.942473 0.522137 0.029 Uiso 1 1 calc R . . . .
H5B H 0.833461 0.849580 0.576667 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6058(3) 0.7633(3) 0.6777(3) 0.0254(6) Uani 1 1 d . . . . .
H6A H 0.508499 0.708401 0.641759 0.030 Uiso 1 1 calc R . . . .
H6B H 0.657234 0.791353 0.772821 0.030 Uiso 1 1 calc R . . . .
C7 C 0.6677(3) 0.6845(3) 0.6129(3) 0.0279(6) Uani 1 1 d . . . . .
H7A H 0.769274 0.732401 0.664300 0.033 Uiso 1 1 calc R . . . .
H7B H 0.647167 0.603362 0.618440 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6158(3) 0.6523(3) 0.4682(3) 0.0288(6) Uani 1 1 d . . . . .
H8A H 0.672732 0.615583 0.441338 0.035 Uiso 1 1 calc R . . . .
H8B H 0.519293 0.587153 0.412584 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6095(3) 0.7406(3) 0.3164(3) 0.0285(6) Uani 1 1 d . . . . .
H9A H 0.525096 0.663774 0.247848 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.689560 0.726588 0.318223 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.605287 0.812865 0.298353 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.1305(3) 0.4825(3) 0.1526(2) 0.0227(5) Uani 1 1 d . . . . .
C11 C 0.2116(3) 0.4434(3) 0.1034(3) 0.0252(6) Uani 1 1 d . . . . .
H11 H 0.284873 0.504744 0.110275 0.030 Uiso 1 1 calc R . . . .
C12 C 0.1821(3) 0.3118(3) 0.0437(3) 0.0282(6) Uani 1 1 d . . . . .
H12 H 0.236209 0.284794 0.010941 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0724(3) 0.2207(3) 0.0330(3) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.053255 0.132736 -0.006636 0.034 Uiso 1 1 calc R . . . .
C14 C -0.0091(3) 0.2600(3) 0.0809(3) 0.0293(6) Uani 1 1 d . . . . .
H14 H -0.083155 0.198486 0.072838 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0200(3) 0.3914(3) 0.1410(3) 0.0272(6) Uani 1 1 d . . . . .
H15 H -0.034524 0.418159 0.173243 0.033 Uiso 1 1 calc R . . . .
C16 C -0.0913(3) 0.6596(3) 0.2669(3) 0.0264(6) Uani 1 1 d . . . . .
H16 H -0.139398 0.607849 0.175199 0.032 Uiso 1 1 calc R . . . .
C17 C -0.0759(3) 0.6146(3) 0.3623(3) 0.0261(6) Uani 1 1 d . . . . .
H17 H -0.111919 0.528003 0.344278 0.031 Uiso 1 1 calc R . . . .
C18 C 0.0046(3) 0.7251(3) 0.4913(3) 0.0264(6) Uani 1 1 d . . . . .
H18 H 0.030324 0.723543 0.572100 0.032 Uiso 1 1 calc R . . . .
C19 C 0.0376(3) 0.8365(3) 0.4734(3) 0.0245(6) Uani 1 1 d . . . . .
H19 H 0.089406 0.921903 0.541125 0.029 Uiso 1 1 calc R . . . .
C20 C -0.0206(3) 0.7978(3) 0.3354(3) 0.0245(5) Uani 1 1 d . . . . .
H20 H -0.013766 0.852675 0.296915 0.029 Uiso 1 1 calc R . . . .
F1 F 0.2167(2) 0.87652(18) 0.80777(19) 0.0390(4) Uani 1 1 d . . . . .
F2 F 0.2510(2) 1.06821(18) 0.79969(18) 0.0389(4) Uani 1 1 d . . . . .
F3 F 0.2612(2) 1.05532(18) 0.98167(16) 0.0390(4) Uani 1 1 d . . . . .
F4 F 0.05317(19) 0.9593(2) 0.78676(19) 0.0472(5) Uani 1 1 d . . . . .
B1 B 0.1950(3) 0.9899(3) 0.8445(3) 0.0225(6) Uani 1 1 d . . . . .
Cl1 Cl 0.43544(11) 0.61475(10) 0.82867(10) 0.0547(3) Uani 0.905(3) 1 d . . P A
-1
Cl2 Cl 0.35165(9) 0.71682(8) 1.01821(8) 0.0360(2) Uani 0.905(3) 1 d . . P A -1
C1A C 0.4305(5) 0.7520(4) 0.9301(4) 0.0411(9) Uani 0.905(3) 1 d . . P A -1
H1AA H 0.378227 0.786438 0.875361 0.049 Uiso 0.905(3) 1 calc R . P A -1
H1AB H 0.525791 0.818636 0.993138 0.049 Uiso 0.905(3) 1 calc R . P A -1
Cl1_1 Cl 0.374(2) 0.7375(19) 0.936(2) 0.103(5) Uiso 0.095(3) 1 d D U P A 2
Cl2_1 Cl 0.4906(19) 0.5491(17) 0.9739(18) 0.103(5) Uiso 0.095(3) 1 d D U P A 2
C1_1 C 0.449(8) 0.635(6) 0.881(6) 0.103(5) Uiso 0.095(3) 1 d D U P A 2
H1A_1 H 0.383151 0.572792 0.787509 0.124 Uiso 0.095(3) 1 calc R . P A 2
H1B_1 H 0.533795 0.686598 0.888875 0.124 Uiso 0.095(3) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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
O2 Se1 Fe1 109.49(6) .
O2 Se1 C10 98.91(10) .
C10 Se1 Fe1 106.82(8) .
O2 Ni1 S1 92.74(6) .
O2 Ni1 N1 175.12(9) .
O2 Ni1 N2 93.98(9) .
N1 Ni1 S1 90.95(7) .
N1 Ni1 N2 82.48(9) .
N2 Ni1 S1 172.88(7) .
S1 Fe1 Se1 86.11(2) .
C1 Fe1 Se1 95.04(9) .
C1 Fe1 S1 93.41(9) .
C1 Fe1 C16 123.77(12) .
C1 Fe1 C17 92.46(12) .
C1 Fe1 C18 96.02(12) .
C1 Fe1 C19 130.50(11) .
C1 Fe1 C20 158.29(12) .
C16 Fe1 Se1 90.99(8) .
C16 Fe1 S1 142.81(8) .
C16 Fe1 C18 66.33(11) .
C16 Fe1 C19 65.66(11) .
C16 Fe1 C20 39.35(11) .
C17 Fe1 Se1 119.82(8) .
C17 Fe1 S1 152.76(8) .
C17 Fe1 C16 39.42(11) .
C17 Fe1 C18 39.87(11) .
C17 Fe1 C19 65.73(11) .
C17 Fe1 C20 66.04(11) .
C18 Fe1 Se1 157.22(8) .
C18 Fe1 S1 112.99(8) .
C18 Fe1 C19 38.80(11) .
C18 Fe1 C20 65.86(11) .
C19 Fe1 Se1 134.46(8) .
C19 Fe1 S1 90.58(8) .
C19 Fe1 C20 39.06(11) .
C20 Fe1 Se1 98.32(8) .
C20 Fe1 S1 104.46(8) .
Ni1 S1 Fe1 108.29(3) .
C2 S1 Ni1 97.11(9) .
C2 S1 Fe1 111.97(10) .
Se1 O2 Ni1 120.99(10) .
C3 N1 Ni1 112.40(16) .
C3 N1 C4 110.3(2) .
C3 N1 C6 110.3(2) .
C4 N1 Ni1 108.43(16) .
C4 N1 C6 109.9(2) .
C6 N1 Ni1 105.33(16) .
C5 N2 Ni1 106.88(16) .
C5 N2 C8 109.8(2) .
C8 N2 Ni1 105.37(17) .
C9 N2 Ni1 116.43(17) .
C9 N2 C5 109.2(2) .
C9 N2 C8 109.0(2) .
O1 C1 Fe1 176.7(2) .
C3 C2 S1 105.09(18) .
N1 C3 C2 109.4(2) .
N1 C4 C5 109.4(2) .
N2 C5 C4 110.9(2) .
N1 C6 C7 111.8(2) .
C8 C7 C6 115.9(2) .
N2 C8 C7 111.9(2) .
C11 C10 Se1 118.9(2) .
C15 C10 Se1 120.3(2) .
C15 C10 C11 120.5(3) .
C12 C11 C10 119.4(3) .
C13 C12 C11 120.1(3) .
C14 C13 C12 120.3(3) .
C13 C14 C15 119.9(3) .
C10 C15 C14 119.7(3) .
C17 C16 Fe1 69.76(15) .
C17 C16 C20 108.1(2) .
C20 C16 Fe1 71.25(15) .
C16 C17 Fe1 70.82(15) .
C16 C17 C18 108.2(2) .
C18 C17 Fe1 70.90(15) .
C17 C18 Fe1 69.23(15) .
C19 C18 Fe1 71.12(15) .
C19 C18 C17 107.3(2) .
C18 C19 Fe1 70.08(15) .
C18 C19 C20 109.1(2) .
C20 C19 Fe1 70.56(15) .
C16 C20 Fe1 69.41(15) .
C19 C20 Fe1 70.38(15) .
C19 C20 C16 107.3(2) .
F2 B1 F1 108.8(2) .
F3 B1 F1 109.4(2) .
F3 B1 F2 109.8(2) .
F4 B1 F1 109.9(2) .
F4 B1 F2 108.8(2) .
F4 B1 F3 110.2(2) .
Cl1 C1A Cl2 112.2(2) .
Cl2_1 Cl2_1 C1_1 168(3) 2_667
Cl2_1 C1_1 Cl1_1 111.6(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 Fe1 2.3330(5) .
Se1 O2 1.7671(18) .
Se1 C10 1.941(3) .
Ni1 S1 2.1528(8) .
Ni1 O2 1.8723(19) .
Ni1 N1 1.913(2) .
Ni1 N2 1.968(2) .
Fe1 S1 2.2491(9) .
Fe1 C1 1.745(3) .
Fe1 C16 2.098(3) .
Fe1 C17 2.084(3) .
Fe1 C18 2.106(3) .
Fe1 C19 2.120(3) .
Fe1 C20 2.122(3) .
S1 C2 1.838(3) .
O1 C1 1.150(3) .
N1 C3 1.495(3) .
N1 C4 1.497(3) .
N1 C6 1.507(3) .
N2 C5 1.486(3) .
N2 C8 1.487(4) .
N2 C9 1.480(3) .
C2 C3 1.512(4) .
C4 C5 1.532(4) .
C6 C7 1.522(4) .
C7 C8 1.519(4) .
C10 C11 1.389(4) .
C10 C15 1.384(4) .
C11 C12 1.389(4) .
C12 C13 1.384(4) .
C13 C14 1.383(4) .
C14 C15 1.388(4) .
C16 C17 1.410(4) .
C16 C20 1.421(4) .
C17 C18 1.429(4) .
C18 C19 1.404(4) .
C19 C20 1.418(4) .
F1 B1 1.394(4) .
F2 B1 1.391(4) .
F3 B1 1.382(3) .
F4 B1 1.374(3) .
Cl1 C1A 1.745(4) .
Cl2 C1A 1.764(4) .
Cl1_1 C1_1 1.768(10) .
Cl2_1 Cl2_1 1.52(3) 2_667
Cl2_1 C1_1 1.762(10) .
