#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:44:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179391 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328882.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_4328882
loop_
_publ_author_name
'Christopher S. Letko'
'Thomas B. Rauchfuss'
'Xiaoyuan Zhou'
'Danielle L. Gray'
_publ_contact_author
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       dgray@illinois.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
 Influence of Second Coordination Sphere Hydroxyl Groups on the Reactivity
 of Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4511
_journal_page_last               4520
_journal_paper_doi               10.1021/ic202207e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C42 H42 Cu2 N8 O4, 2(C32 H12 B F24), 2.19(C H2 Cl2)'
_chemical_formula_sum            'C108.19 H70.38 B2 Cl4.38 Cu2 F48 N8 O4'
_chemical_formula_weight         2762.36
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.903(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4261(6)
_cell_length_b                   16.2349(8)
_cell_length_c                   27.2720(13)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.42
_cell_measurement_theta_min      2.51
_cell_volume                     5837.2(5)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.0-1 (Bruker, 2004)'
_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ba69kas
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90851
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       prism
_exptl_crystal_F_000             2764
_exptl_crystal_id                ba69kas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -1 -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         10722
_refine_ls_number_restraints     2675
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+6.8481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                6002
_reflns_number_total             10722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202207e_si_002_3.cif
_cod_data_source_block           ba69kas
_cod_database_code               4328882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45770(4) 0.82499(4) 0.43147(2) 0.0435(2) Uani 1 1 d D . .
O2 O 0.4538(3) 0.6899(2) 0.51146(13) 0.0591(11) Uani 1 1 d . B .
N1 N 0.5785(3) 0.9076(2) 0.43591(14) 0.0346(9) Uani 1 1 d . B .
N3 N 0.5574(3) 0.7338(2) 0.46168(14) 0.0384(10) Uani 1 1 d . B .
N4 N 0.3276(3) 0.8456(3) 0.44483(16) 0.0505(12) Uani 1 1 d . B .
C1 C 0.6527(3) 0.7882(3) 0.40096(18) 0.0361(12) Uani 1 1 d D . .
H1A H 0.7190 0.7757 0.3910 0.043 Uiso 1 1 calc R A 1
C2 C 0.6556(3) 0.8789(3) 0.41540(17) 0.0337(11) Uani 1 1 d . B .
C3 C 0.5783(4) 0.9883(3) 0.44817(17) 0.0355(12) Uani 1 1 d . . .
C4 C 0.6532(4) 1.0410(3) 0.43904(19) 0.0453(13) Uani 1 1 d . B .
H4A H 0.6513 1.0977 0.4476 0.054 Uiso 1 1 calc R . .
C5 C 0.7307(4) 1.0113(3) 0.4176(2) 0.0485(14) Uani 1 1 d . . .
H5A H 0.7825 1.0472 0.4110 0.058 Uiso 1 1 calc R B .
C6 C 0.7323(4) 0.9287(3) 0.40577(18) 0.0399(12) Uani 1 1 d . B .
H6A H 0.7856 0.9067 0.3912 0.048 Uiso 1 1 calc R . .
C12 C 0.6446(4) 0.7309(3) 0.44420(18) 0.0366(12) Uani 1 1 d . B .
C13 C 0.5462(4) 0.6832(4) 0.4989(2) 0.0473(14) Uani 1 1 d . . .
C14 C 0.6206(5) 0.6301(4) 0.5207(2) 0.0573(16) Uani 1 1 d . B .
H14A H 0.6106 0.5951 0.5473 0.069 Uiso 1 1 calc R . .
C15 C 0.7098(5) 0.6283(3) 0.5035(2) 0.0554(15) Uani 1 1 d . . .
H15A H 0.7629 0.5926 0.5185 0.067 Uiso 1 1 calc R B .
C16 C 0.7227(4) 0.6787(3) 0.4640(2) 0.0459(13) Uani 1 1 d . B .
H16A H 0.7837 0.6773 0.4511 0.055 Uiso 1 1 calc R . .
C23 C 0.7002(18) 0.463(6) 0.1615(14) 0.139(19) Uani 0.095(4) 1 d PDU B 1
H23A H 0.6591 0.5131 0.1636 0.167 Uiso 0.095(4) 1 calc PR B 1
H23B H 0.6543 0.4185 0.1463 0.167 Uiso 0.095(4) 1 calc PR B 1
Cl3 Cl 0.7923(18) 0.4832(16) 0.1239(8) 0.117(10) Uani 0.095(4) 1 d PDU B 1
Cl4 Cl 0.762(3) 0.433(3) 0.2225(8) 0.196(19) Uani 0.095(4) 1 d PDU B 1
N2 N 0.475(3) 0.774(4) 0.3634(12) 0.042(3) Uani 0.095(4) 1 d PDU B 1
C7 C 0.571(3) 0.774(7) 0.3551(14) 0.040(3) Uani 0.095(4) 1 d PDU B 1
C8 C 0.405(3) 0.752(2) 0.3241(13) 0.049(3) Uani 0.095(4) 1 d PDU B 1
C9 C 0.428(4) 0.729(4) 0.2784(14) 0.050(3) Uani 0.095(4) 1 d PDU B 1
H9A H 0.3752 0.7130 0.2517 0.060 Uiso 0.095(4) 1 calc PR B 1
C10 C 0.527(4) 0.729(6) 0.2720(19) 0.048(3) Uani 0.095(4) 1 d PDU B 1
H10A H 0.5435 0.7131 0.2410 0.058 Uiso 0.095(4) 1 calc PR B 1
C11 C 0.602(4) 0.752(7) 0.312(2) 0.044(3) Uani 0.095(4) 1 d PDU B 1
H11A H 0.6712 0.7524 0.3093 0.053 Uiso 0.095(4) 1 calc PR B 1
O1 O 0.312(2) 0.754(3) 0.3351(13) 0.052(4) Uani 0.095(4) 1 d PDU B 1
C17 C 0.227(3) 0.729(5) 0.297(2) 0.073(9) Uani 0.095(4) 1 d PDU B 1
H17A H 0.1670 0.7224 0.3121 0.109 Uiso 0.095(4) 1 calc PR B 1
H17B H 0.2433 0.6768 0.2825 0.109 Uiso 0.095(4) 1 calc PR B 1
H17C H 0.2146 0.7715 0.2711 0.109 Uiso 0.095(4) 1 calc PR B 1
N2B N 0.4754(4) 0.7966(3) 0.35921(17) 0.0395(16) Uani 0.905(4) 1 d PDU B 2
C7B C 0.5705(4) 0.7743(7) 0.3550(2) 0.0357(12) Uani 0.905(4) 1 d PDU B 2
C8B C 0.4018(4) 0.7913(4) 0.3193(2) 0.0475(15) Uani 0.905(4) 1 d PDU B 2
C9B C 0.4178(5) 0.7620(4) 0.2737(2) 0.0526(18) Uani 0.905(4) 1 d PDU B 2
H9B H 0.3634 0.7581 0.2459 0.063 Uiso 0.905(4) 1 calc PR B 2
C10B C 0.5140(6) 0.7387(7) 0.2698(3) 0.0523(18) Uani 0.905(4) 1 d PDU B 2
H10E H 0.5270 0.7176 0.2392 0.063 Uiso 0.905(4) 1 calc PR B 2
C11B C 0.5923(5) 0.7458(7) 0.3107(3) 0.0439(15) Uani 0.905(4) 1 d PDU B 2
H11F H 0.6597 0.7313 0.3083 0.053 Uiso 0.905(4) 1 calc PR B 2
O1B O 0.3116(3) 0.8165(4) 0.32852(15) 0.0601(13) Uani 0.905(4) 1 d PDU B 2
C17B C 0.2277(5) 0.8205(7) 0.2871(3) 0.086(3) Uani 0.905(4) 1 d PDU B 2
H17D H 0.1687 0.8443 0.2982 0.129 Uiso 0.905(4) 1 calc PR B 2
H17E H 0.2111 0.7649 0.2741 0.129 Uiso 0.905(4) 1 calc PR B 2
H17F H 0.2461 0.8550 0.2607 0.129 Uiso 0.905(4) 1 calc PR B 2
C18 C 0.4295(5) 0.6333(4) 0.5477(2) 0.080(2) Uani 1 1 d . . .
H18A H 0.3596 0.6426 0.5520 0.120 Uiso 1 1 calc R B .
H18B H 0.4759 0.6418 0.5796 0.120 Uiso 1 1 calc R . .
H18C H 0.4365 0.5767 0.5362 0.120 Uiso 1 1 calc R . .
C19 C 0.2467(4) 0.8572(4) 0.4492(2) 0.0580(16) Uani 1 1 d U . .
C20 C 0.1430(5) 0.8742(6) 0.4557(4) 0.097(3) Uani 1 1 d U B .
H20A H 0.0988 0.8283 0.4421 0.12(3) Uiso 1 1 calc R . .
H20B H 0.1189 0.9250 0.4380 0.18(5) Uiso 1 1 calc R . .
H20C H 0.1419 0.8805 0.4913 0.14(4) Uiso 1 1 calc R . .
C21 C 0.4937(4) 1.0165(3) 0.47346(17) 0.0393(12) Uani 1 1 d . . .
H21A H 0.4280 0.9974 0.4539 0.047 Uiso 1 1 calc R . .
H21B H 0.4925 1.0774 0.4742 0.047 Uiso 1 1 calc R . .
F101 F 0.6619(10) 1.0935(8) 0.1727(3) 0.084(3) Uani 0.54(2) 1 d PDU C 1
F102 F 0.5982(13) 1.1320(9) 0.1014(5) 0.121(5) Uani 0.54(2) 1 d PDU C 1
F103 F 0.5807(12) 1.0030(8) 0.1250(7) 0.102(4) Uani 0.54(2) 1 d PDU C 1
F1B F 0.6365(16) 1.1152(10) 0.1620(6) 0.120(5) Uani 0.46(2) 1 d PDU C 2
F2B F 0.5674(8) 1.0802(14) 0.0851(4) 0.105(5) Uani 0.46(2) 1 d PDU C 2
F3B F 0.6019(12) 0.9947(8) 0.1404(7) 0.080(4) Uani 0.46(2) 1 d PDU C 2
F104 F 0.9909(11) 1.1342(19) 0.0282(10) 0.110(6) Uani 0.48(4) 1 d PDU D 1
F105 F 0.8377(19) 1.1713(13) -0.0007(9) 0.099(5) Uani 0.48(4) 1 d PDU D 1
F106 F 0.890(2) 1.0580(12) -0.0226(7) 0.090(4) Uani 0.48(4) 1 d PDU D 1
F4B F 0.9959(6) 1.1017(15) 0.0165(8) 0.083(4) Uani 0.52(4) 1 d PDU D 2
F5B F 0.875(2) 1.1877(6) 0.0129(10) 0.105(5) Uani 0.52(4) 1 d PDU D 2
F6B F 0.8532(17) 1.0743(15) -0.0267(5) 0.090(4) Uani 0.52(4) 1 d PDU D 2
F107 F 0.9073(3) 0.6890(2) -0.01605(11) 0.0704(10) Uani 1 1 d DU . .
F108 F 1.0086(3) 0.6292(2) 0.04162(12) 0.0829(12) Uani 1 1 d DU . .
F109 F 0.8645(3) 0.5775(2) 0.01387(14) 0.0951(13) Uani 1 1 d DU . .
F113 F 1.0424(7) 0.7327(10) 0.3556(6) 0.124(5) Uani 0.616(19) 1 d PDU E 1
F114 F 0.8889(10) 0.7491(9) 0.3553(5) 0.105(4) Uani 0.616(19) 1 d PDU E 1
F115 F 0.9337(15) 0.6747(5) 0.2993(4) 0.110(4) Uani 0.616(19) 1 d PDU E 1
F13B F 1.0327(13) 0.6949(12) 0.3251(10) 0.113(6) Uani 0.384(19) 1 d PDU E 2
F14B F 0.937(2) 0.7522(16) 0.3694(5) 0.118(6) Uani 0.384(19) 1 d PDU E 2
F15B F 0.8755(16) 0.6975(13) 0.3007(7) 0.117(6) Uani 0.384(19) 1 d PDU E 2
F116 F 1.0599(8) 1.0903(7) 0.3129(6) 0.114(5) Uani 0.588(15) 1 d PDU F 1
F117 F 0.9054(10) 1.0997(7) 0.2932(5) 0.121(4) Uani 0.588(15) 1 d PDU F 1
F118 F 0.9645(14) 1.0493(10) 0.3631(3) 0.136(5) Uani 0.588(15) 1 d PDU F 1
F16B F 1.0669(10) 1.0472(11) 0.3480(8) 0.134(6) Uani 0.412(15) 1 d PDU F 2
F17B F 0.963(2) 1.1129(8) 0.2900(5) 0.126(6) Uani 0.412(15) 1 d PDU F 2
F18B F 0.9124(13) 1.0519(12) 0.3484(6) 0.105(5) Uani 0.412(15) 1 d PDU F 2
F119 F 1.2637(2) 0.67327(19) 0.16522(13) 0.0639(9) Uani 1 1 d D . .
F120 F 1.2573(3) 0.7116(2) 0.09008(12) 0.0769(11) Uani 1 1 d D . .
F121 F 1.3868(2) 0.7398(2) 0.14588(13) 0.0664(10) Uani 1 1 d D . .
F122 F 1.337(2) 1.0577(13) 0.2103(5) 0.112(6) Uani 0.48(4) 1 d PDU G 1
F123 F 1.3658(18) 1.0390(13) 0.1371(12) 0.108(6) Uani 0.48(4) 1 d PDU G 1
F124 F 1.2333(16) 1.1001(12) 0.1464(9) 0.066(5) Uani 0.48(4) 1 d PDU G 1
F22B F 1.2907(17) 1.0673(11) 0.2107(4) 0.079(5) Uani 0.52(4) 1 d PDU G 2
F23B F 1.3907(7) 1.0352(13) 0.1626(11) 0.096(5) Uani 0.52(4) 1 d PDU G 2
F24B F 1.2517(16) 1.0987(11) 0.1353(7) 0.060(4) Uani 0.52(4) 1 d PDU G 2
C101 C 0.8950(3) 0.9633(3) 0.12569(17) 0.0340(11) Uani 1 1 d U . .
C102 C 0.8021(4) 0.9867(3) 0.13722(18) 0.0426(12) Uani 1 1 d U . .
H10B H 0.7795 0.9603 0.1643 0.051 Uiso 1 1 calc R . .
C103 C 0.7418(4) 1.0467(4) 0.11076(19) 0.0523(14) Uani 1 1 d DU C .
C104 C 0.7723(4) 1.0884(3) 0.0722(2) 0.0543(14) Uani 1 1 d U . .
H10C H 0.7313 1.1306 0.0547 0.065 Uiso 1 1 calc R . .
C105 C 0.8638(4) 1.0672(3) 0.05977(18) 0.0434(12) Uani 1 1 d DU D .
C106 C 0.9232(4) 1.0053(3) 0.08568(17) 0.0371(11) Uani 1 1 d U . .
H10D H 0.9852 0.9910 0.0758 0.044 Uiso 1 1 calc R . .
C107 C 0.6417(4) 1.0657(4) 0.1249(2) 0.0815(19) Uani 1 1 d DU . .
C108 C 0.8969(4) 1.1080(3) 0.0165(2) 0.0663(16) Uani 1 1 d DU . .
C109 C 0.8955(3) 0.8042(3) 0.12753(16) 0.0299(10) Uani 1 1 d U . .
C110 C 0.9227(3) 0.7624(3) 0.08764(16) 0.0313(10) Uani 1 1 d U . .
H11B H 0.9802 0.7810 0.0752 0.038 Uiso 1 1 calc R . .
C111 C 0.8696(4) 0.6949(3) 0.06513(16) 0.0353(11) Uani 1 1 d DU . .
C112 C 0.7817(4) 0.6686(3) 0.07984(19) 0.0464(13) Uani 1 1 d U H .
H11C H 0.7443 0.6230 0.0642 0.056 Uiso 1 1 calc R . .
C113 C 0.7502(3) 0.7111(4) 0.11815(19) 0.0478(13) Uani 1 1 d DU . .
C114 C 0.8059(3) 0.7763(3) 0.14153(18) 0.0392(12) Uani 1 1 d U H .
H11D H 0.7827 0.8034 0.1681 0.047 Uiso 1 1 calc R . .
C115 C 0.9115(4) 0.6486(3) 0.02657(17) 0.0486(13) Uani 1 1 d DU . .
C116 C 0.6563(6) 0.6774(6) 0.1325(4) 0.071(3) Uani 0.584(7) 1 d PDU H 1
F110 F 0.5743(6) 0.6992(6) 0.0992(4) 0.093(3) Uani 0.584(7) 1 d PDU H 1
F111 F 0.6502(6) 0.5961(4) 0.1342(3) 0.093(3) Uani 0.584(7) 1 d PDU H 1
F112 F 0.6461(9) 0.7049(7) 0.1766(4) 0.114(4) Uani 0.584(7) 1 d PDU H 1
C16B C 0.6551(8) 0.6965(7) 0.1384(5) 0.072(3) Uani 0.416(7) 1 d PDU H 2
F10B F 0.5895(11) 0.6498(10) 0.1080(5) 0.113(4) Uani 0.416(7) 1 d PDU H 2
F11B F 0.6750(11) 0.6565(9) 0.1818(5) 0.099(4) Uani 0.416(7) 1 d PDU H 2
F12B F 0.5999(7) 0.7618(6) 0.1466(5) 0.092(3) Uani 0.416(7) 1 d PDU H 2
C117 C 0.9541(3) 0.8874(3) 0.21454(17) 0.0306(11) Uani 1 1 d . . .
C118 C 0.9524(3) 0.8170(3) 0.24356(17) 0.0366(12) Uani 1 1 d . . .
H11E H 0.9490 0.7646 0.2277 0.044 Uiso 1 1 calc R . .
C119 C 0.9555(3) 0.8202(3) 0.29454(18) 0.0435(13) Uani 1 1 d D E .
C120 C 0.9616(4) 0.8951(4) 0.3189(2) 0.0520(15) Uani 1 1 d . . .
H12A H 0.9627 0.8979 0.3538 0.062 Uiso 1 1 calc R . .
C121 C 0.9660(4) 0.9655(3) 0.2915(2) 0.0474(14) Uani 1 1 d D F .
C122 C 0.9617(3) 0.9615(3) 0.24041(18) 0.0399(12) Uani 1 1 d . . .
H12B H 0.9639 1.0113 0.2224 0.048 Uiso 1 1 calc R . .
C123 C 0.9536(4) 0.7433(4) 0.3238(2) 0.071(2) Uani 1 1 d D . .
C124 C 0.9770(5) 1.0470(4) 0.3171(2) 0.083(2) Uani 1 1 d D . .
C125 C 1.0777(3) 0.8847(3) 0.15174(15) 0.0281(10) Uani 1 1 d . . .
C126 C 1.1333(3) 0.8129(3) 0.14830(16) 0.0303(11) Uani 1 1 d . . .
H12C H 1.0993 0.7614 0.1466 0.036 Uiso 1 1 calc R . .
C127 C 1.2358(3) 0.8139(3) 0.14724(16) 0.0308(11) Uani 1 1 d D . .
C128 C 1.2897(4) 0.8869(3) 0.15174(17) 0.0363(12) Uani 1 1 d . . .
H12D H 1.3602 0.8877 0.1510 0.044 Uiso 1 1 calc R . .
C129 C 1.2375(3) 0.9587(3) 0.15739(18) 0.0356(12) Uani 1 1 d D G .
C130 C 1.1342(3) 0.9571(3) 0.15703(17) 0.0342(11) Uani 1 1 d . . .
H13A H 1.1005 1.0076 0.1606 0.041 Uiso 1 1 calc R . .
C131 C 1.2860(3) 0.7354(3) 0.13737(18) 0.0442(13) Uani 1 1 d D . .
C132 C 1.2933(4) 1.0385(3) 0.1647(2) 0.0554(15) Uani 1 1 d D . .
B100 B 0.9563(4) 0.8843(3) 0.15437(19) 0.0302(12) Uani 1 1 d . . .
C22 C 0.4049(10) 0.5185(8) 0.2358(6) 0.097(5) Uani 0.541(16) 1 d PDU I 1
H22A H 0.4424 0.5251 0.2705 0.116 Uiso 0.541(16) 1 calc PR I 1
H22B H 0.3770 0.5729 0.2238 0.116 Uiso 0.541(16) 1 calc PR I 1
Cl1 Cl 0.3039(5) 0.4472(8) 0.2347(3) 0.126(4) Uani 0.541(16) 1 d PDU I 1
Cl2 Cl 0.4887(9) 0.4828(7) 0.1972(6) 0.101(3) Uani 0.541(16) 1 d PDU I 1
C22B C 0.4458(10) 0.4660(14) 0.2493(5) 0.102(5) Uani 0.459(16) 1 d PDU I 2
H22C H 0.4926 0.4189 0.2582 0.123 Uiso 0.459(16) 1 calc PR I 2
H22D H 0.4585 0.5062 0.2771 0.123 Uiso 0.459(16) 1 calc PR I 2
Cl1B Cl 0.3182(10) 0.4308(10) 0.2407(6) 0.153(5) Uani 0.459(16) 1 d PDU I 2
Cl2B Cl 0.4694(11) 0.5132(10) 0.1938(6) 0.106(4) Uani 0.459(16) 1 d PDU I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0490
0.00 -1.00 -2.00 0.1060
0.00 1.00 1.00 0.0590
0.00 2.00 -1.00 0.0660
2.00 -1.00 2.00 0.0460
-2.00 1.00 -2.00 0.1130
-1.00 1.00 2.00 0.1030
1.00 -1.00 -2.00 0.0870
1.00 2.00 -2.00 0.0630
0.00 0.00 -1.00 0.1150
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
N4 Cu1 N3 127.40(18) . .
N4 Cu1 N2B 120.0(2) . .
N3 Cu1 N2B 92.15(19) . .
N4 Cu1 N1 127.86(18) . .
N3 Cu1 N1 89.96(15) . .
N2B Cu1 N1 88.33(18) . .
N4 Cu1 N2 120.6(12) . .
N3 Cu1 N2 84.2(17) . .
N2B Cu1 N2 10(2) . .
N1 Cu1 N2 95.0(16) . .
C13 O2 C18 117.6(5) . .
C2 N1 C3 118.3(4) . .
C2 N1 Cu1 113.7(3) . .
C3 N1 Cu1 126.7(3) . .
C13 N3 C12 118.5(4) . .
C13 N3 Cu1 126.0(4) . .
C12 N3 Cu1 115.3(3) . .
C19 N4 Cu1 174.9(5) . .
C7 C1 C12 114(4) . .
C7B C1 C12 113.7(5) . .
C7 C1 C2 110(4) . .
C7B C1 C2 109.6(5) . .
C12 C1 C2 113.1(4) . .
C7 C1 H1A 106.6 . .
C7B C1 H1A 106.9 . .
C12 C1 H1A 106.6 . .
C2 C1 H1A 106.6 . .
N1 C2 C6 122.5(5) . .
N1 C2 C1 117.2(4) . .
C6 C2 C1 120.2(4) . .
N1 C3 C4 121.4(4) . .
N1 C3 C21 116.4(4) . .
C4 C3 C21 122.2(5) . .
C5 C4 C3 119.7(5) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C4 C5 C6 119.2(5) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C2 C6 C5 118.8(5) . .
C2 C6 H6A 120.6 . .
C5 C6 H6A 120.6 . .
N3 C12 C16 122.2(5) . .
N3 C12 C1 116.5(4) . .
C16 C12 C1 121.3(4) . .
N3 C13 O2 112.5(5) . .
N3 C13 C14 122.7(5) . .
O2 C13 C14 124.8(5) . .
C15 C14 C13 118.6(5) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C14 C15 C16 120.1(5) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C12 C16 C15 117.9(5) . .
C12 C16 H16A 121.0 . .
C15 C16 H16A 121.0 . .
Cl4 C23 Cl3 109.7(7) . .
Cl4 C23 H23A 109.7 . .
Cl3 C23 H23A 109.7 . .
Cl4 C23 H23B 109.7 . .
Cl3 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
C8 N2 C7 114.2(19) . .
C8 N2 Cu1 130(3) . .
C7 N2 Cu1 115(3) . .
N2 C7 C11 127(3) . .
N2 C7 C1 115(3) . .
C11 C7 C1 118(4) . .
N2 C8 O1 111(3) . .
N2 C8 C9 124(3) . .
O1 C8 C9 125(3) . .
C10 C9 C8 120(3) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C9 C10 C11 118(3) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
C7 C11 C10 117(3) . .
C7 C11 H11A 121.4 . .
C10 C11 H11A 121.4 . .
C8 O1 C17 118(3) . .
C8B N2B C7B 118.8(5) . .
C8B N2B Cu1 126.2(4) . .
C7B N2B Cu1 114.8(4) . .
N2B C7B C11B 121.7(5) . .
N2B C7B C1 116.0(5) . .
C11B C7B C1 122.1(6) . .
N2B C8B O1B 112.6(5) . .
N2B C8B C9B 122.7(5) . .
O1B C8B C9B 124.7(5) . .
C10B C9B C8B 118.1(6) . .
C10B C9B H9B 120.9 . .
C8B C9B H9B 120.9 . .
C9B C10B C11B 119.9(6) . .
C9B C10B H10E 120.0 . .
C11B C10B H10E 120.0 . .
C7B C11B C10B 118.7(6) . .
C7B C11B H11F 120.7 . .
C10B C11B H11F 120.7 . .
C8B O1B C17B 117.8(5) . .
O1B C17B H17D 109.5 . .
O1B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
O1B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
O2 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 C20 178.4(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C3 C21 C21 111.8(5) . 3_676
C3 C21 H21A 109.3 . .
C21 C21 H21A 109.3 3_676 .
C3 C21 H21B 109.3 . .
C21 C21 H21B 109.3 3_676 .
H21A C21 H21B 107.9 . .
C102 C101 C106 115.4(4) . .
C102 C101 B100 119.6(4) . .
C106 C101 B100 124.6(4) . .
C103 C102 C101 122.4(5) . .
C103 C102 H10B 118.8 . .
C101 C102 H10B 118.8 . .
C104 C103 C102 121.1(5) . .
C104 C103 C107 120.4(5) . .
C102 C103 C107 118.4(5) . .
C103 C104 C105 118.3(5) . .
C103 C104 H10C 120.9 . .
C105 C104 H10C 120.9 . .
C104 C105 C106 120.5(5) . .
C104 C105 C108 119.8(5) . .
C106 C105 C108 119.6(5) . .
C105 C106 C101 122.4(5) . .
C105 C106 H10D 118.8 . .
C101 C106 H10D 118.8 . .
F1B C107 F103 110.7(16) . .
F1B C107 F102 78.0(8) . .
F103 C107 F102 114.4(9) . .
F1B C107 F2B 112.1(8) . .
F103 C107 F2B 76.7(9) . .
F103 C107 F101 105.6(9) . .
F102 C107 F101 100.6(7) . .
F2B C107 F101 134.2(8) . .
F1B C107 F3B 101.4(10) . .
F102 C107 F3B 132.0(10) . .
F2B C107 F3B 97.1(8) . .
F101 C107 F3B 90.1(11) . .
F1B C107 C103 120.6(10) . .
F103 C107 C103 115.7(10) . .
F102 C107 C103 112.0(7) . .
F2B C107 C103 113.0(7) . .
F101 C107 C103 106.8(7) . .
F3B C107 C103 109.1(9) . .
F104 C108 F5B 83.6(12) . .
F104 C108 F105 108.5(10) . .
F104 C108 F106 108.3(11) . .
F5B C108 F106 123.8(16) . .
F105 C108 F106 104.0(10) . .
F104 C108 F6B 126.2(15) . .
F5B C108 F6B 106.4(10) . .
F105 C108 F6B 82.7(12) . .
F5B C108 F4B 106.2(9) . .
F105 C108 F4B 126.1(14) . .
F106 C108 F4B 82.8(11) . .
F6B C108 F4B 104.0(9) . .
F104 C108 C105 111.6(11) . .
F5B C108 C105 113.4(11) . .
F105 C108 C105 112.0(11) . .
F106 C108 C105 112.1(12) . .
F6B C108 C105 111.8(11) . .
F4B C108 C105 114.3(9) . .
C110 C109 C114 114.9(4) . .
C110 C109 B100 123.9(4) . .
C114 C109 B100 121.1(4) . .
C111 C110 C109 123.0(4) . .
C111 C110 H11B 118.5 . .
C109 C110 H11B 118.5 . .
C112 C111 C110 120.7(4) . .
C112 C111 C115 120.5(4) . .
C110 C111 C115 118.8(4) . .
C111 C112 C113 117.7(5) . .
C111 C112 H11C 121.1 . .
C113 C112 H11C 121.1 . .
C114 C113 C112 121.0(4) . .
C114 C113 C116 124.8(6) . .
C112 C113 C116 114.1(5) . .
C114 C113 C16B 112.1(6) . .
C112 C113 C16B 126.9(6) . .
C113 C114 C109 122.6(5) . .
C113 C114 H11D 118.7 . .
C109 C114 H11D 118.7 . .
F107 C115 F108 105.3(4) . .
F107 C115 F109 105.2(4) . .
F108 C115 F109 105.3(4) . .
F107 C115 C111 114.3(4) . .
F108 C115 C111 112.4(4) . .
F109 C115 C111 113.5(4) . .
F112 C116 F111 106.7(8) . .
F112 C116 F110 108.5(9) . .
F111 C116 F110 103.8(8) . .
F112 C116 C113 110.8(8) . .
F111 C116 C113 115.9(7) . .
F110 C116 C113 110.7(8) . .
F10B C16B F11B 105.9(10) . .
F10B C16B F12B 103.5(10) . .
F11B C16B F12B 105.1(10) . .
F10B C16B C113 111.8(10) . .
F11B C16B C113 111.2(10) . .
F12B C16B C113 118.2(9) . .
C122 C117 C118 115.4(4) . .
C122 C117 B100 121.3(4) . .
C118 C117 B100 123.1(4) . .
C119 C118 C117 122.6(5) . .
C119 C118 H11E 118.7 . .
C117 C118 H11E 118.7 . .
C120 C119 C118 120.3(5) . .
C120 C119 C123 119.2(5) . .
C118 C119 C123 120.5(5) . .
C121 C120 C119 118.5(5) . .
C121 C120 H12A 120.8 . .
C119 C120 H12A 120.8 . .
C120 C121 C122 120.7(5) . .
C120 C121 C124 119.7(5) . .
C122 C121 C124 119.6(5) . .
C121 C122 C117 122.5(5) . .
C121 C122 H12B 118.8 . .
C117 C122 H12B 118.8 . .
F115 C123 F14B 121.7(14) . .
F115 C123 F13B 65.7(9) . .
F14B C123 F13B 108.9(10) . .
F115 C123 F114 107.1(8) . .
F13B C123 F114 130.1(10) . .
F14B C123 F15B 104.3(11) . .
F13B C123 F15B 103.7(10) . .
F114 C123 F15B 78.2(11) . .
F115 C123 F113 107.0(8) . .
F14B C123 F113 72.2(9) . .
F13B C123 F113 45.2(8) . .
F114 C123 F113 101.5(7) . .
F15B C123 F113 138.6(10) . .
F115 C123 C119 117.8(6) . .
F14B C123 C119 116.1(13) . .
F13B C123 C119 114.9(8) . .
F114 C123 C119 111.5(8) . .
F15B C123 C119 107.7(9) . .
F113 C123 C119 110.5(6) . .
F17B C124 F118 120.0(13) . .
F17B C124 F18B 106.1(10) . .
F17B C124 F16B 111.9(10) . .
F118 C124 F16B 69.9(9) . .
F18B C124 F16B 102.5(9) . .
F17B C124 F116 63.2(9) . .
F118 C124 F116 109.2(8) . .
F18B C124 F116 132.7(10) . .
F16B C124 F116 52.1(8) . .
F118 C124 F117 103.8(9) . .
F18B C124 F117 77.4(10) . .
F16B C124 F117 140.9(9) . .
F116 C124 F117 98.8(8) . .
F17B C124 C121 118.4(9) . .
F118 C124 C121 117.3(9) . .
F18B C124 C121 109.5(9) . .
F16B C124 C121 107.2(7) . .
F116 C124 C121 115.9(6) . .
F117 C124 C121 109.6(7) . .
C130 C125 C126 115.1(4) . .
C130 C125 B100 121.6(4) . .
C126 C125 B100 123.1(4) . .
C127 C126 C125 122.6(4) . .
C127 C126 H12C 118.7 . .
C125 C126 H12C 118.7 . .
C126 C127 C128 121.0(4) . .
C126 C127 C131 118.7(4) . .
C128 C127 C131 120.1(4) . .
C127 C128 C129 117.7(4) . .
C127 C128 H12D 121.2 . .
C129 C128 H12D 121.2 . .
C128 C129 C130 120.7(4) . .
C128 C129 C132 119.6(4) . .
C130 C129 C132 119.7(4) . .
C129 C130 C125 122.8(4) . .
C129 C130 H13A 118.6 . .
C125 C130 H13A 118.6 . .
F119 C131 F121 105.8(4) . .
F119 C131 F120 106.1(4) . .
F121 C131 F120 106.4(4) . .
F119 C131 C127 112.8(4) . .
F121 C131 C127 113.7(4) . .
F120 C131 C127 111.4(4) . .
F122 C132 F24B 117.6(16) . .
F122 C132 F23B 77.4(10) . .
F24B C132 F23B 108.1(10) . .
F122 C132 F124 108.1(12) . .
F23B C132 F124 123.5(15) . .
F122 C132 F123 106.8(9) . .
F24B C132 F123 85.5(12) . .
F124 C132 F123 103.8(10) . .
F24B C132 F22B 103.1(9) . .
F23B C132 F22B 104.8(8) . .
F124 C132 F22B 88.1(14) . .
F123 C132 F22B 132.2(11) . .
F122 C132 C129 117.3(10) . .
F24B C132 C129 114.7(11) . .
F23B C132 C129 115.8(10) . .
F124 C132 C129 110.6(12) . .
F123 C132 C129 109.3(10) . .
F22B C132 C129 109.1(8) . .
C109 B100 C101 104.2(4) . .
C109 B100 C125 113.5(4) . .
C101 B100 C125 112.8(4) . .
C109 B100 C117 111.7(4) . .
C101 B100 C117 110.5(4) . .
C125 B100 C117 104.3(3) . .
Cl1 C22 Cl2 110.1(4) . .
Cl1 C22 H22A 109.6 . .
Cl2 C22 H22A 109.6 . .
Cl1 C22 H22B 109.6 . .
Cl2 C22 H22B 109.6 . .
H22A C22 H22B 108.2 . .
Cl1B C22B Cl2B 110.4(5) . .
Cl1B C22B H22C 109.6 . .
Cl2B C22B H22C 109.6 . .
Cl1B C22B H22D 109.6 . .
Cl2B C22B H22D 109.6 . .
H22C C22B H22D 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.880(5) .
Cu1 N3 2.060(4) .
Cu1 N2B 2.081(4) .
Cu1 N1 2.090(4) .
Cu1 N2 2.084(13) .
O2 C13 1.352(6) .
O2 C18 1.431(7) .
N1 C2 1.350(6) .
N1 C3 1.353(6) .
N3 C13 1.337(6) .
N3 C12 1.346(6) .
N4 C19 1.131(6) .
C1 C7 1.516(14) .
C1 C7B 1.522(7) .
C1 C12 1.522(7) .
C1 C2 1.523(7) .
C1 H1A 1.0000 .
C2 C6 1.374(6) .
C3 C4 1.379(7) .
C3 C21 1.507(6) .
C4 C5 1.374(7) .
C4 H4A 0.9500 .
C5 C6 1.380(7) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C12 C16 1.377(7) .
C13 C14 1.368(8) .
C14 C15 1.367(8) .
C14 H14A 0.9500 .
C15 C16 1.388(7) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C23 Cl4 1.7800(13) .
C23 Cl3 1.7800(13) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
N2 C8 1.34(2) .
N2 C7 1.35(2) .
C7 C11 1.37(2) .
C8 O1 1.35(2) .
C8 C9 1.39(2) .
C9 C10 1.37(2) .
C9 H9A 0.9500 .
C10 C11 1.39(2) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
O1 C17 1.44(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
N2B C8B 1.326(7) .
N2B C7B 1.353(7) .
C7B C11B 1.374(7) .
C8B O1B 1.347(6) .
C8B C9B 1.387(8) .
C9B C10B 1.369(8) .
C9B H9B 0.9500 .
C10B C11B 1.386(8) .
C10B H10E 0.9500 .
C11B H11F 0.9500 .
O1B C17B 1.438(7) .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.462(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C21 1.522(9) 3_676
C21 H21A 0.9900 .
C21 H21B 0.9900 .
F101 C107 1.357(8) .
F102 C107 1.332(7) .
F103 C107 1.306(8) .
F1B C107 1.303(8) .
F2B C107 1.350(7) .
F3B C107 1.371(8) .
F104 C108 1.313(8) .
F105 C108 1.329(8) .
F106 C108 1.329(8) .
F4B C108 1.333(8) .
F5B C108 1.326(8) .
F6B C108 1.330(8) .
F107 C115 1.326(5) .
F108 C115 1.329(5) .
F109 C115 1.330(5) .
F113 C123 1.347(7) .
F114 C123 1.335(7) .
F115 C123 1.300(7) .
F13B C123 1.317(8) .
F14B C123 1.315(8) .
F15B C123 1.342(8) .
F116 C124 1.339(7) .
F117 C124 1.358(8) .
F118 C124 1.297(7) .
F16B C124 1.336(8) .
F17B C124 1.294(8) .
F18B C124 1.328(8) .
F119 C131 1.331(5) .
F120 C131 1.331(5) .
F121 C131 1.331(5) .
F122 C132 1.309(8) .
F123 C132 1.339(8) .
F124 C132 1.321(8) .
F22B C132 1.345(8) .
F23B C132 1.321(8) .
F24B C132 1.320(8) .
C101 C102 1.396(6) .
C101 C106 1.398(6) .
C101 B100 1.640(7) .
C102 C103 1.380(7) .
C102 H10B 0.9500 .
C103 C104 1.375(7) .
C103 C107 1.499(6) .
C104 C105 1.379(7) .
C104 H10C 0.9500 .
C105 C106 1.390(7) .
C105 C108 1.492(6) .
C106 H10D 0.9500 .
C109 C110 1.388(6) .
C109 C114 1.404(6) .
C109 B100 1.633(7) .
C110 C111 1.387(6) .
C110 H11B 0.9500 .
C111 C112 1.383(7) .
C111 C115 1.487(6) .
C112 C113 1.383(7) .
C112 H11C 0.9500 .
C113 C114 1.381(7) .
C113 C116 1.493(8) .
C113 C16B 1.502(9) .
C114 H11D 0.9500 .
C116 F112 1.315(8) .
C116 F111 1.324(8) .
C116 F110 1.335(8) .
C16B F10B 1.326(8) .
C16B F11B 1.332(9) .
C16B F12B 1.337(8) .
C117 C122 1.389(6) .
C117 C118 1.393(6) .
C117 B100 1.647(7) .
C118 C119 1.384(6) .
C118 H11E 0.9500 .
C119 C120 1.380(8) .
C119 C123 1.484(6) .
C120 C121 1.372(8) .
C120 H12A 0.9500 .
C121 C122 1.386(7) .
C121 C124 1.491(7) .
C122 H12B 0.9500 .
C125 C130 1.391(6) .
C125 C126 1.397(6) .
C125 B100 1.645(6) .
C126 C127 1.381(6) .
C126 H12C 0.9500 .
C127 C128 1.382(6) .
C127 C131 1.490(6) .
C128 C129 1.385(6) .
C128 H12D 0.9500 .
C129 C130 1.385(6) .
C129 C132 1.490(6) .
C130 H13A 0.9500 .
C22 Cl1 1.7786(13) .
C22 Cl2 1.7788(13) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22B Cl1B 1.7785(13) .
C22B Cl2B 1.7792(13) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
