#------------------------------------------------------------------------------
#$Date: 2021-07-31 04:49:09 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564275.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_1564275
loop_
_publ_author_name
'Speelman, Amy L.'
'Tran, Ba'
'Erickson, Jeremy D.'
'Vasiliu, Monica'
'Dixon, David A.'
'Bullock, R. Morris'
_publ_section_title
;
 Accelerating the Insertion Reactions of (NHC)Cu-H via Remote Ligand
 Functionalization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01911B
_journal_year                    2021
_chemical_formula_moiety         '0.5(C134 H102 Cl4 Cu2 N4)'
_chemical_formula_sum            'C67 H51 Cl2 Cu N2'
_chemical_formula_weight         1018.54
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.857(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3769(14)
_cell_length_b                   18.6418(11)
_cell_length_c                   27.6279(19)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.506
_cell_measurement_theta_min      2.493
_cell_volume                     10471.0(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            464594
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         1.838
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_correction_T_min  0.7479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1439 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.9062.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.409
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.160
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         31999
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1078P)²+31.5716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25714
_reflns_number_total             31999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01911b3.cif
_cod_data_source_block           jdeals02_a
_cod_database_code               1564275
_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.
;
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C5-C10 \\sim C5-C23
 with sigma of 0.02
 C10-C11 \\sim C23-C11
 with sigma of 0.02
 C10-C17 \\sim C23-C24
 with sigma of 0.02
 C19-C21 \\sim C26-C28
 with sigma of 0.04
 C17-C22 \\sim C24-C29
 with sigma of 0.02
 C17-C18 \\sim C24-C25
 with sigma of 0.02
 C137-C136 \\sim C132-C131
 with sigma of 0.02
 C129-C138 \\sim C129-C133
 with sigma of 0.04
 C22-C21 \\sim C29-C28
 with sigma of 0.02
 C18-C19 \\sim C25-C26
 with sigma of 0.02
 C129-C139 \\sim C129-C134
 with sigma of 0.02
 C20-C19 \\sim C27-C26
 with sigma of 0.02
 C20-C21 \\sim C27-C28
 with sigma of 0.02
 C136-C138 \\sim C131-C133
 with sigma of 0.04
 C18-C20 \\sim C25-C27
 with sigma of 0.04
 C5-C17 \\sim C5-C24
 with sigma of 0.04
 C10-C22 \\sim C23-C29
 with sigma of 0.04
 C10-C18 \\sim C23-C25
 with sigma of 0.04
 C129-C135 \\sim C129-C130
 with sigma of 0.02
 C135-C136 \\sim C130-C131
 with sigma of 0.02
 C11-C17 \\sim C11-C24
 with sigma of 0.04
 C137-C138 \\sim C132-C133
 with sigma of 0.02
 C17-C19 \\sim C24-C26
 with sigma of 0.04
 C139-C138 \\sim C134-C133
 with sigma of 0.02
 C17-C21 \\sim C24-C28
 with sigma of 0.04
 C129-C136 \\sim C129-C131
 with sigma of 0.04
 C135-C137 \\sim C130-C132
 with sigma of 0.04
 C137-C139 \\sim C132-C134
 with sigma of 0.04
 C22-C18 \\sim C29-C25
 with sigma of 0.04
 C22-C20 \\sim C29-C27
 with sigma of 0.04
 C116-C118 \\sim C116-C124
 with sigma of 0.04
 C117-C119 \\sim C123-C125
 with sigma of 0.04
 C118-C120 \\sim C124-C126
 with sigma of 0.04
 C119-C120 \\sim C125-C126
 with sigma of 0.02
 C119-C121 \\sim C125-C127
 with sigma of 0.04
 C120-C121 \\sim C126-C127
 with sigma of 0.02
 C116-C122 \\sim C116-C128
 with sigma of 0.04
 C117-C121 \\sim C123-C127
 with sigma of 0.04
 C122-C121 \\sim C128-C127
 with sigma of 0.02
 C118-C122 \\sim C124-C128
 with sigma of 0.04
 C120-C122 \\sim C126-C128
 with sigma of 0.04
 C116-C117 \\sim C116-C123
 with sigma of 0.02
 C117-C118 \\sim C123-C124
 with sigma of 0.02
 C117-C122 \\sim C123-C128
 with sigma of 0.02
 C118-C119 \\sim C124-C125
 with sigma of 0.02
3. Others
 Fixed Sof: C10(0.75) H10(0.75) H116(0.66667) H11A(0.33333) C117(0.75)
 C118(0.75) H118(0.75) C17(0.75) C119(0.75) H119(0.75) C22(0.75) H22(0.75)
 C135(0.5) H135(0.5) C137(0.5) H137(0.5) C18(0.75) H18(0.75) C139(0.5)
 H139(0.5) C20(0.75) H20(0.75) C19(0.75) H19(0.75) C120(0.75) H120(0.75)
 C122(0.75) H122(0.75) C21(0.75) H21(0.75) C136(0.5) H136(0.5) C121(0.75)
 H121(0.75) C138(0.5) H138(0.5) C24(0.25) C25(0.25) H25(0.25) C26(0.25)
 H26(0.25) C27(0.25) H27(0.25) C28(0.25) H28(0.25) C29(0.25) H29(0.25)
 C23(0.25) H23(0.25) C134(0.5) H134(0.5) C133(0.5) H133(0.5) C132(0.5)
 H132(0.5) C131(0.5) H131(0.5) C130(0.5) H130(0.5) C123(0.25) C124(0.25)
 H124(0.25) C125(0.25) H125(0.25) C126(0.25) H126(0.25) C127(0.25) H127(0.25)
 C128(0.25) H128(0.25)
4.a Ternary CH refined with riding coordinates:
 C62(H62), C49(H49), C84(H84), C97(H97), C30(H30), C140(H140), C10(H10),
 C116(H116), C116(H11A), C23(H23)
4.b Aromatic/amide H refined with riding coordinates:
 C77(H77), C76(H76), C2(H2), C45(H45), C82(H82), C47(H47), C3(H3), C8(H8),
 C6(H6), C80(H80), C92(H92), C114(H114), C36(H36), C112(H112), C70(H70),
 C55(H55), C93(H93), C94(H94), C96(H96), C142(H142), C118(H118), C35(H35),
 C71(H71), C87(H87), C86(H86), C42(H42), C68(H68), C95(H95), C12(H12), C88(H88),
  C74(H74), C101(H101), C102(H102), C38(H38), C143(H143), C53(H53), C64(H64),
 C103(H103), C54(H54), C89(H89), C90(H90), C66(H66), C67(H67), C119(H119),
 C99(H99), C52(H52), C146(H146), C51(H51), C65(H65), C41(H41), C72(H72),
 C100(H100), C109(H109), C22(H22), C32(H32), C34(H34), C152(H152), C135(H135),
 C39(H39), C40(H40), C144(H144), C137(H137), C18(H18), C73(H73), C57(H57),
 C148(H148), C139(H139), C20(H20), C105(H105), C16(H16), C13(H13), C19(H19),
 C58(H58), C33(H33), C61(H61), C120(H120), C122(H122), C145(H145), C21(H21),
 C59(H59), C108(H108), C14(H14), C15(H15), C107(H107), C136(H136), C106(H106),
 C60(H60), C121(H121), C138(H138), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C134(H134), C133(H133), C132(H132), C131(H131), C130(H130),
 C124(H124), C125(H125), C126(H126), C127(H127), C128(H128), C151(H151),
 C150(H150), C149(H149)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Cu1 Cu 0.46960(2) 0.25566(2) 0.78252(2) 0.02555(10) Uani 1 1 d . . . . .
Cu2 Cu 0.52301(2) 0.25039(2) 0.70957(2) 0.02700(10) Uani 1 1 d . . . . .
Cl2 Cl 0.24643(5) 0.00165(5) 0.73304(4) 0.0397(2) Uani 1 1 d . . . . .
Cl3 Cl 0.73500(5) -0.00908(5) 0.76172(4) 0.0415(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67769(5) 0.49508(8) 0.88645(5) 0.0572(3) Uani 1 1 d . . . . .
Cl4 Cl 0.32728(6) 0.50025(8) 0.63056(7) 0.0725(4) Uani 1 1 d . . . . .
N1 N 0.44656(13) 0.30292(14) 0.88264(10) 0.0258(5) Uani 1 1 d . . . . .
N4 N 0.54322(13) 0.29305(15) 0.60957(10) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.61292(12) 0.21199(14) 0.63139(10) 0.0242(5) Uani 1 1 d . . . . .
N2 N 0.37750(13) 0.22228(14) 0.85907(10) 0.0253(5) Uani 1 1 d . . . . .
C44 C 0.28538(16) 0.18620(17) 0.80275(13) 0.0284(6) Uani 1 1 d . . . . .
C83 C 0.69860(17) 0.17698(18) 0.69295(13) 0.0317(7) Uani 1 1 d . . . . .
C77 C 0.58134(16) 0.28176(18) 0.57005(12) 0.0282(6) Uani 1 1 d . . . . .
H77 H 0.577252 0.305586 0.539603 0.034 Uiso 1 1 calc R U . . .
C76 C 0.62538(16) 0.22987(18) 0.58399(12) 0.0279(6) Uani 1 1 d . . . . .
H76 H 0.658116 0.209800 0.565155 0.033 Uiso 1 1 calc R U . . .
C43 C 0.34379(15) 0.16784(16) 0.82968(12) 0.0247(5) Uani 1 1 d . . . . .
C78 C 0.64674(15) 0.15714(16) 0.66020(12) 0.0260(6) Uani 1 1 d . . . . .
C2 C 0.40753(17) 0.29064(18) 0.92103(13) 0.0306(6) Uani 1 1 d . . . . .
H2 H 0.410851 0.313775 0.951736 0.037 Uiso 1 1 calc R U . . .
C45 C 0.25545(17) 0.13381(18) 0.77252(13) 0.0311(6) Uani 1 1 d . . . . .
H45 H 0.216356 0.144488 0.753185 0.037 Uiso 1 1 calc R U . . .
C1 C 0.42941(15) 0.26101(15) 0.84300(12) 0.0245(5) Uani 1 1 d . . . . .
C48 C 0.37039(15) 0.09915(17) 0.82911(13) 0.0287(6) Uani 1 1 d . . . . .
C110 C 0.49117(15) 0.34466(18) 0.61227(12) 0.0269(6) Uani 1 1 d . . . . .
C4 C 0.50254(15) 0.35017(17) 0.88419(12) 0.0254(6) Uani 1 1 d . . . . .
C79 C 0.62563(15) 0.08610(18) 0.65458(13) 0.0289(6) Uani 1 1 d . . . . .
C46 C 0.28350(16) 0.06589(17) 0.77105(13) 0.0291(6) Uani 1 1 d . . . . .
C75 C 0.56167(15) 0.25075(17) 0.64865(12) 0.0253(6) Uani 1 1 d . . . . .
C82 C 0.72626(18) 0.12533(19) 0.72426(14) 0.0344(7) Uani 1 1 d . . . . .
H82 H 0.760891 0.137741 0.747494 0.041 Uiso 1 1 calc R U . . .
C47 C 0.33972(16) 0.04803(17) 0.79894(14) 0.0312(7) Uani 1 1 d . . . . .
H47 H 0.357372 0.000973 0.797519 0.037 Uiso 1 1 calc R U . . .
C62 C 0.42979(16) 0.07997(17) 0.86274(14) 0.0314(7) Uani 1 1 d . . . . .
H62 H 0.455302 0.125345 0.868497 0.038 Uiso 1 1 calc R U . . .
C81 C 0.70291(17) 0.05542(18) 0.72133(13) 0.0314(7) Uani 1 1 d . . . . .
C3 C 0.36361(17) 0.23905(18) 0.90614(13) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.330269 0.218678 0.924271 0.036 Uiso 1 1 calc R U . . .
C49 C 0.25281(18) 0.25879(18) 0.80979(14) 0.0336(7) Uani 1 1 d . . . . .
H49 H 0.289053 0.293663 0.818294 0.040 Uiso 1 1 calc R U . . .
C8 C 0.54824(18) 0.4661(2) 0.87014(14) 0.0353(7) Uani 1 1 d . . . . .
H8 H 0.543744 0.514774 0.860333 0.042 Uiso 1 1 calc R U . . .
C9 C 0.49377(16) 0.42116(18) 0.86854(12) 0.0290(6) Uani 1 1 d . . . . .
C63 C 0.40782(18) 0.0567(2) 0.91163(14) 0.0354(7) Uani 1 1 d . . . . .
C84 C 0.57390(16) 0.06414(18) 0.61432(14) 0.0323(7) Uani 1 1 d . . . . .
H84 H 0.554218 0.109714 0.600902 0.039 Uiso 1 1 calc R U . . .
C115 C 0.42603(16) 0.32290(18) 0.60076(13) 0.0307(6) Uani 1 1 d . . . . .
C6 C 0.61769(17) 0.3698(2) 0.90283(14) 0.0373(8) Uani 1 1 d . . . . .
H6 H 0.659848 0.353418 0.914807 0.045 Uiso 1 1 calc R U . . .
C31 C 0.38892(19) 0.4642(2) 0.89962(15) 0.0367(7) Uani 1 1 d . . . . .
C91 C 0.51788(16) 0.02245(18) 0.63501(13) 0.0307(6) Uani 1 1 d . . . . .
C69 C 0.47593(16) 0.02722(19) 0.84065(14) 0.0326(7) Uani 1 1 d . . . . .
C7 C 0.60936(18) 0.4390(2) 0.88624(15) 0.0387(8) Uani 1 1 d . . . . .
C97 C 0.7262(2) 0.25303(19) 0.69111(16) 0.0409(9) Uani 1 1 d . . . . .
H97 H 0.687755 0.285745 0.684601 0.049 Uiso 1 1 calc R U . . .
C80 C 0.65436(16) 0.03489(19) 0.68636(13) 0.0315(7) Uani 1 1 d . . . . .
H80 H 0.640718 -0.013791 0.684042 0.038 Uiso 1 1 calc R U . . .
C5 C 0.56371(17) 0.32412(19) 0.90186(13) 0.0316(7) Uani 1 1 d D . . . .
C30 C 0.42555(17) 0.45033(18) 0.85437(13) 0.0316(7) Uani 1 1 d . . . . .
H30 H 0.401091 0.411576 0.835773 0.038 Uiso 1 1 calc R U . . .
C140 C 0.41154(18) 0.25044(19) 0.57799(15) 0.0352(7) Uani 1 1 d . . . . .
H140 H 0.442879 0.215677 0.594654 0.042 Uiso 1 1 calc R U . . .
C92 C 0.51319(19) -0.0515(2) 0.63463(15) 0.0363(7) Uani 1 1 d . . . . .
H92 H 0.547150 -0.079036 0.621703 0.044 Uiso 1 1 calc R U . . .
C111 C 0.50652(18) 0.41429(19) 0.62671(15) 0.0355(7) Uani 1 1 d . . . . .
C113 C 0.3911(2) 0.4399(2) 0.62255(18) 0.0452(9) Uani 1 1 d . . . . .
C114 C 0.37575(18) 0.3718(2) 0.60656(16) 0.0391(8) Uani 1 1 d . . . . .
H114 H 0.331170 0.358231 0.599537 0.047 Uiso 1 1 calc R U . . .
C37 C 0.42615(19) 0.5153(2) 0.82119(14) 0.0367(7) Uani 1 1 d . . . . .
C141 C 0.3426(2) 0.2225(2) 0.58483(16) 0.0413(8) Uani 1 1 d . . . . .
C98 C 0.7603(2) 0.27678(19) 0.73904(16) 0.0410(9) Uani 1 1 d . . . . .
C36 C 0.4200(2) 0.4756(2) 0.94571(17) 0.0444(9) Uani 1 1 d . . . . .
H36 H 0.466655 0.475663 0.949705 0.053 Uiso 1 1 calc R U . . .
C112 C 0.4555(2) 0.4627(2) 0.63102(18) 0.0450(9) Uani 1 1 d . . . . .
H112 H 0.464746 0.511159 0.639709 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5687(4) 0.2491(2) 0.92322(19) 0.0342(17) Uani 0.75 1 d D . P A 1
H10 H 0.528157 0.223586 0.910059 0.041 Uiso 0.75 1 calc R U P A 1
C116 C 0.57790(19) 0.4376(2) 0.63538(18) 0.0433(9) Uani 1 1 d D . . . .
H116 H 0.603042 0.394120 0.647066 0.052 Uiso 0.6667 1 calc R U P B 1
H11A H 0.601271 0.393996 0.648812 0.052 Uiso 0.3333 1 calc R U P C 2
C117 C 0.6059(3) 0.4596(4) 0.5872(3) 0.0367(15) Uani 0.75 1 d D . P D 1
C50 C 0.2159(2) 0.28712(18) 0.76395(14) 0.0367(8) Uani 1 1 d . . . . .
C85 C 0.60436(19) 0.0257(2) 0.57143(14) 0.0392(8) Uani 1 1 d . . . . .
C56 C 0.2103(2) 0.2555(2) 0.85388(16) 0.0434(9) Uani 1 1 d . . . . .
C70 C 0.4993(2) -0.0337(2) 0.86504(17) 0.0462(10) Uani 1 1 d . . . . .
H70 H 0.484070 -0.044863 0.895925 0.055 Uiso 1 1 calc R U . . .
C55 C 0.1495(2) 0.3052(2) 0.76225(16) 0.0444(9) Uani 1 1 d . . . . .
H55 H 0.125308 0.297176 0.789967 0.053 Uiso 1 1 calc R U . . .
C93 C 0.4600(2) -0.0864(2) 0.65272(17) 0.0452(9) Uani 1 1 d . . . . .
H93 H 0.457928 -0.137314 0.652158 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5647(2) 0.2493(2) 0.97759(18) 0.0458(10) Uani 1 1 d D . . . .
C104 C 0.7685(3) 0.2601(3) 0.64816(19) 0.0584(14) Uani 1 1 d . . . . .
C147 C 0.4277(2) 0.2527(3) 0.52533(17) 0.0445(9) Uani 1 1 d . . . . .
C129 C 0.5871(2) 0.4925(3) 0.67474(16) 0.0501(11) Uani 1 1 d D . . . .
C94 C 0.4097(2) -0.0475(2) 0.67163(18) 0.0467(10) Uani 1 1 d . . . . .
H94 H 0.372837 -0.071147 0.683591 0.056 Uiso 1 1 calc R U . . .
C96 C 0.4678(2) 0.0614(2) 0.65445(16) 0.0412(8) Uani 1 1 d . . . . .
H96 H 0.470117 0.112280 0.655250 0.049 Uiso 1 1 calc R U . . .
C142 C 0.3293(2) 0.1893(2) 0.62790(18) 0.0474(10) Uani 1 1 d . . . . .
H142 H 0.362805 0.186168 0.653458 0.057 Uiso 1 1 calc R U . . .
C118 C 0.5711(3) 0.4581(4) 0.5420(2) 0.0399(13) Uani 0.75 1 d D . P D 1
H118 H 0.526043 0.444433 0.540032 0.048 Uiso 0.75 1 calc R U P D 1
C35 C 0.3838(2) 0.4867(3) 0.98524(18) 0.0508(10) Uani 1 1 d . . . . .
H35 H 0.405618 0.494813 1.016238 0.061 Uiso 1 1 calc R U . . .
C71 C 0.5441(3) -0.0783(3) 0.8451(2) 0.0560(12) Uani 1 1 d . . . . .
H71 H 0.560369 -0.119249 0.862568 0.067 Uiso 1 1 calc R U . . .
C87 C 0.6018(3) 0.0071(3) 0.48486(17) 0.0544(12) Uani 1 1 d . . . . .
H87 H 0.584843 0.020040 0.453189 0.065 Uiso 1 1 calc R U . . .
C86 C 0.5785(2) 0.0414(3) 0.52394(17) 0.0498(10) Uani 1 1 d . . . . .
H86 H 0.544552 0.076133 0.519083 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4315(2) 0.5069(3) 0.77219(16) 0.0487(10) Uani 1 1 d . . . . .
H42 H 0.435497 0.460361 0.758734 0.058 Uiso 1 1 calc R U . . .
C68 C 0.4414(3) 0.0820(3) 0.95389(17) 0.0524(11) Uani 1 1 d . . . . .
H68 H 0.476016 0.115815 0.951611 0.063 Uiso 1 1 calc R U . . .
C95 C 0.4143(2) 0.0268(2) 0.67276(18) 0.0480(10) Uani 1 1 d . . . . .
H95 H 0.380598 0.054221 0.686125 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5443(2) 0.3088(3) 1.00345(16) 0.0504(10) Uani 1 1 d . . . . .
H12 H 0.537489 0.353279 0.987112 0.060 Uiso 1 1 calc R U . . .
C88 C 0.6493(2) -0.0459(3) 0.49003(17) 0.0534(12) Uani 1 1 d . . . . .
H88 H 0.663807 -0.070729 0.462684 0.064 Uiso 1 1 calc R U . . .
C74 C 0.4966(2) 0.0397(3) 0.79379(16) 0.0471(10) Uani 1 1 d . . . . .
H74 H 0.480458 0.080295 0.775911 0.056 Uiso 1 1 calc R U . . .
C101 C 0.8213(3) 0.3205(3) 0.8278(2) 0.0607(13) Uani 1 1 d . . . . .
H101 H 0.841993 0.333776 0.858310 0.073 Uiso 1 1 calc R U . . .
C102 C 0.8577(3) 0.3063(3) 0.7902(2) 0.0632(14) Uani 1 1 d . . . . .
H102 H 0.904099 0.311688 0.793950 0.076 Uiso 1 1 calc R U . . .
C38 C 0.4206(3) 0.5839(3) 0.83840(19) 0.0559(12) Uani 1 1 d . . . . .
H38 H 0.416402 0.591372 0.872072 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6254(3) 0.2066(3) 0.9056(2) 0.0436(14) Uani 0.75 1 d D . P A 1
C143 C 0.2673(3) 0.1604(3) 0.6342(2) 0.0639(14) Uani 1 1 d . . . . .
H143 H 0.259561 0.136076 0.663502 0.077 Uiso 1 1 calc R U . . .
C53 C 0.1524(3) 0.3457(3) 0.67997(19) 0.0605(13) Uani 1 1 d . . . . .
H53 H 0.130872 0.365397 0.651424 0.073 Uiso 1 1 calc R U . . .
C64 C 0.3567(2) 0.0070(3) 0.91703(17) 0.0505(11) Uani 1 1 d . . . . .
H64 H 0.332788 -0.011158 0.888934 0.061 Uiso 1 1 calc R U . . .
C103 C 0.8281(2) 0.2837(3) 0.74537(19) 0.0548(12) Uani 1 1 d . . . . .
H103 H 0.854699 0.273179 0.719302 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1175(3) 0.3352(3) 0.72020(19) 0.0552(12) Uani 1 1 d . . . . .
H54 H 0.072357 0.348023 0.719703 0.066 Uiso 1 1 calc R U . . .
C89 C 0.6746(3) -0.0613(3) 0.53619(19) 0.0554(11) Uani 1 1 d . . . . .
H89 H 0.707563 -0.097136 0.540830 0.066 Uiso 1 1 calc R U . . .
C90 C 0.6527(2) -0.0251(3) 0.57670(16) 0.0460(9) Uani 1 1 d . . . . .
H90 H 0.671756 -0.036017 0.608160 0.055 Uiso 1 1 calc R U . . .
C66 C 0.3765(3) 0.0105(4) 1.00375(17) 0.0619(14) Uani 1 1 d . . . . .
H66 H 0.366634 -0.005461 1.035108 0.074 Uiso 1 1 calc R U . . .
C67 C 0.4252(3) 0.0588(3) 0.99879(18) 0.0607(13) Uani 1 1 d . . . . .
H67 H 0.448662 0.077071 1.026994 0.073 Uiso 1 1 calc R U . . .
C119 C 0.6004(4) 0.4759(4) 0.4998(3) 0.0459(14) Uani 0.75 1 d D . P D 1
H119 H 0.576163 0.471493 0.469407 0.055 Uiso 0.75 1 calc R U P D 1
C99 C 0.7244(3) 0.2930(3) 0.7774(2) 0.0612(14) Uani 1 1 d . . . . .
H99 H 0.677814 0.288812 0.773899 0.073 Uiso 1 1 calc R U . . .
C52 C 0.2170(4) 0.3283(3) 0.6804(2) 0.0709(17) Uani 1 1 d . . . . .
H52 H 0.240287 0.335504 0.652136 0.085 Uiso 1 1 calc R U . . .
C146 C 0.2918(2) 0.2286(4) 0.5497(2) 0.0701(18) Uani 1 1 d . . . . .
H146 H 0.299104 0.251468 0.519794 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2497(3) 0.2995(3) 0.7225(2) 0.0623(14) Uani 1 1 d . . . . .
H51 H 0.295228 0.288512 0.722770 0.075 Uiso 1 1 calc R U . . .
C65 C 0.3404(3) -0.0160(4) 0.96231(19) 0.0695(17) Uani 1 1 d . . . . .
H65 H 0.305553 -0.049187 0.965389 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4309(3) 0.5679(3) 0.74203(19) 0.0649(14) Uani 1 1 d . . . . .
H41 H 0.432757 0.561748 0.708016 0.078 Uiso 1 1 calc R U . . .
C72 C 0.5656(3) -0.0634(3) 0.7997(2) 0.0625(14) Uani 1 1 d . . . . .
H72 H 0.598131 -0.092911 0.786707 0.075 Uiso 1 1 calc R U . . .
C100 C 0.7545(3) 0.3156(4) 0.8218(2) 0.0750(18) Uani 1 1 d . . . . .
H100 H 0.728343 0.327489 0.847842 0.090 Uiso 1 1 calc R U . . .
C109 C 0.8021(3) 0.2038(4) 0.6299(2) 0.0666(15) Uani 1 1 d . . . . .
H109 H 0.799103 0.157822 0.644461 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6171(3) 0.1671(3) 0.8638(2) 0.0443(12) Uani 0.75 1 d D . P A 1
H22 H 0.575006 0.165516 0.846755 0.053 Uiso 0.75 1 calc R U P A 1
C32 C 0.3205(2) 0.4650(3) 0.89503(18) 0.0555(12) Uani 1 1 d . . . . .
H32 H 0.298353 0.458918 0.863949 0.067 Uiso 1 1 calc R U . . .
C34 C 0.3166(3) 0.4862(3) 0.9802(2) 0.0637(14) Uani 1 1 d . . . . .
H34 H 0.291941 0.493867 1.007710 0.076 Uiso 1 1 calc R U . . .
C152 C 0.4240(3) 0.3137(4) 0.4976(2) 0.0739(17) Uani 1 1 d . . . . .
H152 H 0.409651 0.357119 0.511416 0.089 Uiso 1 1 calc R U . . .
C135 C 0.5978(12) 0.5634(7) 0.6620(6) 0.071(7) Uani 0.5 1 d D . P E 1
H135 H 0.606447 0.570353 0.628988 0.085 Uiso 0.5 1 calc R U P E 1
C39 C 0.4210(3) 0.6427(3) 0.8076(2) 0.0697(16) Uani 1 1 d . . . . .
H39 H 0.416446 0.689494 0.820480 0.084 Uiso 1 1 calc R U . . .
C40 C 0.4277(3) 0.6347(3) 0.7602(2) 0.0636(14) Uani 1 1 d . . . . .
H40 H 0.430119 0.675374 0.739708 0.076 Uiso 1 1 calc R U . . .
C144 C 0.2179(3) 0.1666(3) 0.5989(3) 0.0765(19) Uani 1 1 d . . . . .
H144 H 0.175790 0.146796 0.603281 0.092 Uiso 1 1 calc R U . . .
C137 C 0.5957(10) 0.6209(10) 0.7398(7) 0.092(6) Uani 0.5 1 d D . P E 1
H137 H 0.594058 0.661400 0.760554 0.111 Uiso 0.5 1 calc R U P E 1
C18 C 0.6883(3) 0.2087(4) 0.9290(3) 0.067(2) Uani 0.75 1 d D . P A 1
H18 H 0.695597 0.235496 0.958083 0.080 Uiso 0.75 1 calc R U P A 1
C73 C 0.5402(3) -0.0066(3) 0.77350(19) 0.0586(13) Uani 1 1 d . . . . .
H73 H 0.552540 0.001189 0.741351 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2080(3) 0.3152(4) 0.8836(2) 0.0697(16) Uani 1 1 d . . . . .
H57 H 0.231521 0.357333 0.876170 0.084 Uiso 1 1 calc R U . . .
C148 C 0.4513(3) 0.1911(4) 0.5038(3) 0.0751(18) Uani 1 1 d . . . . .
H148 H 0.456372 0.148085 0.522145 0.090 Uiso 1 1 calc R U . . .
C139 C 0.5875(9) 0.4933(9) 0.7253(4) 0.076(5) Uani 0.5 1 d D . P E 1
H139 H 0.581343 0.448455 0.740695 0.091 Uiso 0.5 1 calc R U P E 1
C20 C 0.7320(5) 0.1327(6) 0.8698(4) 0.099(4) Uani 0.75 1 d D . P A 1
H20 H 0.767902 0.107532 0.857602 0.119 Uiso 0.75 1 calc R U P A 1
C105 C 0.7708(5) 0.3270(4) 0.6253(3) 0.103(3) Uani 1 1 d . . . . .
H105 H 0.746868 0.366622 0.636782 0.124 Uiso 1 1 calc R U . . .
C16 C 0.5745(4) 0.1858(3) 1.0039(3) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.588532 0.144096 0.987739 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5337(3) 0.3043(4) 1.0523(2) 0.0759(19) Uani 1 1 d . . . . .
H13 H 0.519815 0.345434 1.069214 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7407(4) 0.1719(5) 0.9101(4) 0.086(3) Uani 0.75 1 d D . P A 1
H19 H 0.783223 0.174931 0.926287 0.104 Uiso 0.75 1 calc R U P A 1
C58 C 0.1709(4) 0.3133(4) 0.9246(2) 0.082(2) Uani 1 1 d . . . . .
H58 H 0.171100 0.353569 0.945682 0.098 Uiso 1 1 calc R U . . .
C33 C 0.2844(3) 0.4747(4) 0.9352(2) 0.077(2) Uani 1 1 d . . . . .
H33 H 0.237722 0.473428 0.931841 0.092 Uiso 1 1 calc R U . . .
C61 C 0.1761(4) 0.1967(4) 0.8652(3) 0.084(2) Uani 1 1 d . . . . .
H61 H 0.177472 0.154851 0.845653 0.101 Uiso 1 1 calc R U . . .
C120 C 0.6648(3) 0.5002(4) 0.5015(3) 0.0568(16) Uani 0.75 1 d D . P D 1
H120 H 0.684680 0.513556 0.472733 0.068 Uiso 0.75 1 calc R U P D 1
C122 C 0.6704(3) 0.4853(4) 0.5885(3) 0.0497(14) Uani 0.75 1 d D . P D 1
H122 H 0.695070 0.489974 0.618746 0.060 Uiso 0.75 1 calc R U P D 1
C145 C 0.2297(3) 0.2016(4) 0.5575(3) 0.092(3) Uani 1 1 d . . . . .
H145 H 0.194860 0.207807 0.533262 0.111 Uiso 1 1 calc R U . . .
C21 C 0.6692(4) 0.1290(4) 0.8456(3) 0.0644(19) Uani 0.75 1 d D . P A 1
H21 H 0.662242 0.100861 0.817113 0.077 Uiso 0.75 1 calc R U P A 1
C59 C 0.1348(4) 0.2545(5) 0.9343(3) 0.091(3) Uani 1 1 d . . . . .
H59 H 0.107434 0.254178 0.960816 0.109 Uiso 1 1 calc R U . . .
C108 C 0.8408(4) 0.2124(5) 0.5904(3) 0.095(2) Uani 1 1 d . . . . .
H108 H 0.864226 0.172741 0.578606 0.115 Uiso 1 1 calc R U . . .
C14 C 0.5435(4) 0.2399(6) 1.0765(3) 0.099(3) Uani 1 1 d . . . . .
H14 H 0.535568 0.236120 1.109847 0.119 Uiso 1 1 calc R U . . .
C15 C 0.5645(4) 0.1823(5) 1.0520(3) 0.097(3) Uani 1 1 d . . . . .
H15 H 0.572511 0.138419 1.068871 0.117 Uiso 1 1 calc R U . . .
C107 C 0.8448(5) 0.2780(6) 0.5686(3) 0.118(4) Uani 1 1 d . . . . .
H107 H 0.871840 0.284876 0.542301 0.142 Uiso 1 1 calc R U . . .
C136 C 0.5980(14) 0.6262(9) 0.6895(6) 0.113(8) Uani 0.5 1 d D . P E 1
H136 H 0.599639 0.671814 0.674256 0.136 Uiso 0.5 1 calc R U P E 1
C106 C 0.8084(7) 0.3344(6) 0.5859(4) 0.142(5) Uani 1 1 d . . . . .
H106 H 0.809437 0.379526 0.570025 0.170 Uiso 1 1 calc R U . . .
C60 C 0.1386(5) 0.1972(5) 0.9058(3) 0.109(3) Uani 1 1 d . . . . .
H60 H 0.115006 0.155191 0.913343 0.131 Uiso 1 1 calc R U . . .
C121 C 0.6989(3) 0.5043(5) 0.5457(3) 0.068(2) Uani 0.75 1 d D . P D 1
H121 H 0.743202 0.520454 0.547374 0.082 Uiso 0.75 1 calc R U P D 1
C138 C 0.5962(9) 0.5535(12) 0.7560(5) 0.069(5) Uani 0.5 1 d D . P E 1
H138 H 0.602711 0.545622 0.789936 0.082 Uiso 0.5 1 calc R U P E 1
C24 C 0.6467(8) 0.2224(10) 0.9077(6) 0.039(4) Uiso 0.25 1 d D . P A 2
C25 C 0.7050(9) 0.2405(14) 0.9345(8) 0.065(6) Uiso 0.25 1 d D . P A 2
H25 H 0.702119 0.270701 0.961945 0.078 Uiso 0.25 1 calc R U P A 2
C26 C 0.7673(11) 0.2169(17) 0.9233(10) 0.090(8) Uiso 0.25 1 d D . P A 2
H26 H 0.804911 0.232079 0.942837 0.108 Uiso 0.25 1 calc R U P A 2
C27 C 0.7751(13) 0.1735(18) 0.8856(11) 0.099(10) Uiso 0.25 1 d D . P A 2
H27 H 0.817630 0.159829 0.876859 0.118 Uiso 0.25 1 calc R U P A 2
C28 C 0.7173(13) 0.1485(16) 0.8592(11) 0.076(9) Uiso 0.25 1 d D . P A 2
H28 H 0.718756 0.109118 0.837534 0.091 Uiso 0.25 1 calc R U P A 2
C29 C 0.6571(12) 0.1845(15) 0.8664(8) 0.080(7) Uiso 0.25 1 d D . P A 2
H29 H 0.622678 0.182055 0.841539 0.096 Uiso 0.25 1 calc R U P A 2
C23 C 0.5807(12) 0.2498(12) 0.9232(7) 0.074(14) Uiso 0.25 1 d D . P A 2
H23 H 0.547435 0.216886 0.906831 0.089 Uiso 0.25 1 calc R U P A 2
C134 C 0.5959(5) 0.4562(7) 0.7201(3) 0.049(3) Uani 0.5 1 d D . P E 2
H134 H 0.595626 0.405443 0.723002 0.058 Uiso 0.5 1 calc R U P E 2
C133 C 0.6050(5) 0.5030(10) 0.7606(3) 0.066(4) Uani 0.5 1 d D . P E 2
H133 H 0.609087 0.482881 0.792276 0.079 Uiso 0.5 1 calc R U P E 2
C132 C 0.6080(8) 0.5742(12) 0.7559(6) 0.083(8) Uani 0.5 1 d D . P E 2
H132 H 0.617917 0.603412 0.783599 0.100 Uiso 0.5 1 calc R U P E 2
C131 C 0.5966(7) 0.6055(8) 0.7104(5) 0.066(4) Uani 0.5 1 d D . P E 2
H131 H 0.598348 0.656295 0.708010 0.079 Uiso 0.5 1 calc R U P E 2
C130 C 0.5826(11) 0.5660(6) 0.6680(5) 0.055(6) Uani 0.5 1 d D . P E 2
H130 H 0.571155 0.587498 0.637417 0.066 Uiso 0.5 1 calc R U P E 2
C123 C 0.6173(11) 0.461(2) 0.5942(8) 0.084(16) Uiso 0.25 1 d D . P D 2
C124 C 0.5830(12) 0.4768(17) 0.5505(8) 0.070(10) Uiso 0.25 1 d D . P D 2
H124 H 0.536579 0.482485 0.548498 0.084 Uiso 0.25 1 calc R U P D 2
C125 C 0.6187(12) 0.484(2) 0.5099(9) 0.073(12) Uiso 0.25 1 d D . P D 2
H125 H 0.597316 0.499377 0.480150 0.088 Uiso 0.25 1 calc R U P D 2
C126 C 0.6848(11) 0.4682(14) 0.5123(7) 0.064(6) Uiso 0.25 1 d D . P D 2
H126 H 0.709050 0.473784 0.484296 0.077 Uiso 0.25 1 calc R U P D 2
C127 C 0.7156(11) 0.4448(16) 0.5544(8) 0.081(7) Uiso 0.25 1 d D . P D 2
H127 H 0.759932 0.429132 0.554516 0.097 Uiso 0.25 1 calc R U P D 2
C128 C 0.6841(10) 0.4431(15) 0.5975(7) 0.071(6) Uiso 0.25 1 d D . P D 2
H128 H 0.706652 0.430426 0.627449 0.085 Uiso 0.25 1 calc R U P D 2
C151 C 0.4407(4) 0.3132(7) 0.4498(2) 0.114(4) Uani 1 1 d . . . . .
H151 H 0.439551 0.356318 0.431478 0.137 Uiso 1 1 calc R U . . .
C150 C 0.4589(5) 0.2502(9) 0.4293(3) 0.144(6) Uani 1 1 d . . . . .
H150 H 0.465645 0.247819 0.395633 0.173 Uiso 1 1 calc R U . . .
C149 C 0.4670(5) 0.1923(6) 0.4571(3) 0.116(4) Uani 1 1 d . . . . .
H149 H 0.484490 0.150063 0.443564 0.139 Uiso 1 1 calc R U . . .
H H 0.550(3) 0.268(3) 0.773(2) 0.08(2) Uiso 1 1 d . . . . .
HA H 0.435(3) 0.253(3) 0.7197(19) 0.047(14) Uiso 1 1 d . . . . .
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'
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'
N N 0.0061 0.0033 '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
3.00 -2.00 -1.00 0.1580
-3.00 2.00 1.00 0.1770
2.00 1.00 -3.00 0.1270
2.00 -3.00 0.00 0.1950
3.00 -1.00 -3.00 0.1330
0.00 -1.00 1.00 0.1880
0.00 1.00 -1.00 0.1590
3.00 -2.00 -3.00 0.1380
1.00 0.00 -3.00 0.1230
-1.00 0.00 3.00 0.1250
-2.00 3.00 2.00 0.1410
2.00 -3.00 -2.00 0.1660
0.00 -2.00 3.00 0.1810
0.00 2.00 -3.00 0.1590
2.00 -3.00 -3.00 0.1530
-2.00 3.00 3.00 0.1340
-1.00 1.00 3.00 0.1150
1.00 -1.00 -3.00 0.1340
0.00 1.00 -2.00 0.1570
0.00 -1.00 2.00 0.1730
-1.00 2.00 2.00 0.1440
1.00 -3.00 -3.00 0.1540
-1.00 3.00 3.00 0.1530
0.00 0.00 1.00 0.1790
0.00 0.00 -1.00 0.1370
0.00 2.00 3.00 0.1570
0.00 -2.00 -3.00 0.1360
-1.00 3.00 -3.00 0.1540
1.00 -3.00 3.00 0.1950
0.00 -3.00 -2.00 0.1660
0.00 3.00 2.00 0.1720
-1.00 -1.00 -2.00 0.1870
1.00 1.00 2.00 0.2220
1.00 3.00 2.00 0.1890
-1.00 -3.00 -2.00 0.1800
3.00 2.00 3.00 0.2360
2.00 2.00 1.00 0.2040
3.00 -1.00 3.00 0.2380
-3.00 -2.00 0.00 0.1920
-3.00 0.00 -1.00 0.2150
-3.00 2.00 -2.00 0.1870
3.00 2.00 0.00 0.2050
-3.00 -2.00 2.00 0.1810
-3.00 1.00 0.00 0.1850
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
C1 Cu1 H 127(2) . . ?
C1 Cu1 HA 132.2(17) . . ?
H Cu1 HA 100(3) . . ?
C75 Cu2 H 137(2) . . ?
C75 Cu2 HA 127.0(17) . . ?
H Cu2 HA 95(3) . . ?
C2 N1 C4 124.9(3) . . ?
C1 N1 C2 112.8(3) . . ?
C1 N1 C4 122.1(3) . . ?
C77 N4 C110 126.3(3) . . ?
C75 N4 C77 113.1(3) . . ?
C75 N4 C110 120.6(3) . . ?
C76 N3 C78 125.4(3) . . ?
C75 N3 C76 112.9(3) . . ?
C75 N3 C78 121.6(3) . . ?
C1 N2 C43 122.2(3) . . ?
C1 N2 C3 113.2(3) . . ?
C3 N2 C43 124.5(3) . . ?
C43 C44 C49 120.6(3) . . ?
C45 C44 C43 117.8(3) . . ?
C45 C44 C49 121.3(3) . . ?
C78 C83 C97 119.3(3) . . ?
C82 C83 C78 118.6(3) . . ?
C82 C83 C97 121.9(3) . . ?
N4 C77 H77 127.0 . . ?
C76 C77 N4 106.1(3) . . ?
C76 C77 H77 127.0 . . ?
N3 C76 H76 126.9 . . ?
C77 C76 N3 106.2(3) . . ?
C77 C76 H76 126.9 . . ?
C44 C43 N2 118.8(3) . . ?
C48 C43 N2 118.8(3) . . ?
C48 C43 C44 122.4(3) . . ?
C83 C78 N3 118.9(3) . . ?
C83 C78 C79 122.5(3) . . ?
C79 C78 N3 118.6(3) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(3) . . ?
C46 C45 H45 120.3 . . ?
N1 C1 Cu1 128.8(2) . . ?
N1 C1 N2 101.6(3) . . ?
N2 C1 Cu1 129.6(2) . . ?
C43 C48 C62 120.3(3) . . ?
C47 C48 C43 118.6(3) . . ?
C47 C48 C62 121.0(3) . . ?
C115 C110 N4 119.0(3) . . ?
C111 C110 N4 119.2(3) . . ?
C111 C110 C115 121.8(3) . . ?
C9 C4 N1 119.0(3) . . ?
C5 C4 N1 119.0(3) . . ?
C5 C4 C9 122.0(3) . . ?
C78 C79 C84 121.6(3) . . ?
C78 C79 C80 117.7(3) . . ?
C80 C79 C84 120.7(3) . . ?
C45 C46 Cl2 118.9(3) . . ?
C47 C46 Cl2 119.0(3) . . ?
C47 C46 C45 122.1(3) . . ?
N4 C75 Cu2 126.2(2) . . ?
N4 C75 N3 101.7(3) . . ?
N3 C75 Cu2 132.1(2) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 C83 119.4(3) . . ?
C81 C82 H82 120.3 . . ?
C48 C47 H47 120.2 . . ?
C46 C47 C48 119.6(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C62 H62 106.4 . . ?
C63 C62 C48 110.0(3) . . ?
C63 C62 H62 106.4 . . ?
C63 C62 C69 113.7(3) . . ?
C69 C62 C48 113.4(3) . . ?
C69 C62 H62 106.4 . . ?
C82 C81 Cl3 120.0(3) . . ?
C82 C81 C80 121.6(3) . . ?
C80 C81 Cl3 118.4(3) . . ?
N2 C3 H3 127.1 . . ?
C2 C3 N2 105.8(3) . . ?
C2 C3 H3 127.1 . . ?
C44 C49 H49 106.6 . . ?
C44 C49 C56 109.7(3) . . ?
C50 C49 C44 113.4(3) . . ?
C50 C49 H49 106.6 . . ?
C50 C49 C56 113.4(3) . . ?
C56 C49 H49 106.6 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C4 C9 C30 120.9(3) . . ?
C8 C9 C4 118.4(3) . . ?
C8 C9 C30 120.5(3) . . ?
C68 C63 C62 119.4(4) . . ?
C68 C63 C64 117.3(4) . . ?
C64 C63 C62 123.2(3) . . ?
C79 C84 H84 106.3 . . ?
C79 C84 C85 112.7(3) . . ?
C91 C84 C79 111.1(3) . . ?
C91 C84 H84 106.3 . . ?
C91 C84 C85 113.6(3) . . ?
C85 C84 H84 106.3 . . ?
C110 C115 C140 120.5(3) . . ?
C114 C115 C110 118.6(3) . . ?
C114 C115 C140 120.6(3) . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C36 C31 C30 123.8(3) . . ?
C32 C31 C30 118.1(4) . . ?
C32 C31 C36 118.0(4) . . ?
C92 C91 C84 124.0(3) . . ?
C92 C91 C96 118.2(3) . . ?
C96 C91 C84 117.8(3) . . ?
C70 C69 C62 122.5(3) . . ?
C70 C69 C74 117.9(4) . . ?
C74 C69 C62 119.7(3) . . ?
C8 C7 Cl1 118.9(3) . . ?
C6 C7 Cl1 118.8(3) . . ?
C6 C7 C8 122.4(3) . . ?
C83 C97 H97 106.6 . . ?
C98 C97 C83 112.9(3) . . ?
C98 C97 H97 106.6 . . ?
C104 C97 C83 109.6(4) . . ?
C104 C97 H97 106.6 . . ?
C104 C97 C98 114.0(4) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(3) . . ?
C81 C80 H80 120.1 . . ?
C4 C5 C10 119.4(4) . . ?
C4 C5 C23 128.4(11) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C10 121.6(4) . . ?
C6 C5 C23 112.8(11) . . ?
C9 C30 C31 109.9(3) . . ?
C9 C30 H30 106.8 . . ?
C31 C30 H30 106.8 . . ?
C37 C30 C9 113.3(3) . . ?
C37 C30 C31 112.7(3) . . ?
C37 C30 H30 106.8 . . ?
C115 C140 H140 106.7 . . ?
C115 C140 C141 114.2(3) . . ?
C115 C140 C147 109.0(3) . . ?
C141 C140 H140 106.7 . . ?
C147 C140 H140 106.7 . . ?
C147 C140 C141 113.0(3) . . ?
C91 C92 H92 119.3 . . ?
C91 C92 C93 121.4(4) . . ?
C93 C92 H92 119.3 . . ?
C110 C111 C116 120.4(3) . . ?
C112 C111 C110 118.5(3) . . ?
C112 C111 C116 121.0(3) . . ?
C114 C113 Cl4 118.7(3) . . ?
C114 C113 C112 122.1(3) . . ?
C112 C113 Cl4 119.1(3) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 C115 119.3(4) . . ?
C113 C114 H114 120.4 . . ?
C42 C37 C30 120.6(4) . . ?
C38 C37 C30 122.0(4) . . ?
C38 C37 C42 117.4(4) . . ?
C142 C141 C140 119.7(4) . . ?
C146 C141 C140 122.8(4) . . ?
C146 C141 C142 117.5(4) . . ?
C103 C98 C97 122.0(4) . . ?
C99 C98 C97 120.3(4) . . ?
C99 C98 C103 117.7(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C111 C112 H112 120.3 . . ?
C113 C112 C111 119.5(4) . . ?
C113 C112 H112 120.3 . . ?
C5 C10 H10 105.3 . . ?
C11 C10 C5 112.2(4) . . ?
C11 C10 H10 105.3 . . ?
C17 C10 C5 113.0(6) . . ?
C17 C10 H10 105.3 . . ?
C17 C10 C11 114.6(4) . . ?
C111 C116 H116 106.5 . . ?
C111 C116 H11A 104.7 . . ?
C111 C116 C117 110.2(4) . . ?
C117 C116 H116 106.5 . . ?
C129 C116 C111 112.4(4) . . ?
C129 C116 H116 106.5 . . ?
C129 C116 H11A 104.7 . . ?
C129 C116 C117 114.2(4) . . ?
C129 C116 C123 107.6(18) . . ?
C123 C116 C111 121.2(12) . . ?
C123 C116 H11A 104.7 . . ?
C118 C117 C116 125.0(5) . . ?
C118 C117 C122 116.9(5) . . ?
C122 C117 C116 118.1(6) . . ?
C55 C50 C49 122.5(4) . . ?
C55 C50 C51 117.7(4) . . ?
C51 C50 C49 119.7(4) . . ?
C86 C85 C84 118.1(4) . . ?
C90 C85 C84 124.2(4) . . ?
C90 C85 C86 117.7(4) . . ?
C57 C56 C49 118.6(5) . . ?
C61 C56 C49 122.8(4) . . ?
C61 C56 C57 118.6(5) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(4) . . ?
C71 C70 H70 119.5 . . ?
C50 C55 H55 119.4 . . ?
C50 C55 C54 121.2(5) . . ?
C54 C55 H55 119.4 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.4(4) . . ?
C94 C93 H93 119.8 . . ?
C12 C11 C10 123.3(4) . . ?
C12 C11 C23 125.2(8) . . ?
C16 C11 C10 120.0(5) . . ?
C16 C11 C12 116.4(5) . . ?
C16 C11 C23 118.3(8) . . ?
C109 C104 C97 123.1(4) . . ?
C109 C104 C105 119.0(7) . . ?
C105 C104 C97 117.8(6) . . ?
C152 C147 C140 123.6(4) . . ?
C152 C147 C148 117.0(6) . . ?
C148 C147 C140 119.4(5) . . ?
C135 C129 C116 118.8(7) . . ?
C135 C129 C139 104.7(10) . . ?
C139 C129 C116 136.5(8) . . ?
C134 C129 C116 108.4(7) . . ?
C130 C129 C116 125.2(7) . . ?
C130 C129 C134 126.3(9) . . ?
C93 C94 H94 120.6 . . ?
C93 C94 C95 118.8(4) . . ?
C95 C94 H94 120.6 . . ?
C91 C96 H96 119.6 . . ?
C91 C96 C95 120.8(4) . . ?
C95 C96 H96 119.6 . . ?
C141 C142 H142 119.6 . . ?
C141 C142 C143 120.8(5) . . ?
C143 C142 H142 119.6 . . ?
C117 C118 H118 119.2 . . ?
C119 C118 C117 121.6(7) . . ?
C119 C118 H118 119.2 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0(4) . . ?
C72 C71 H71 120.0 . . ?
C86 C87 H87 119.0 . . ?
C86 C87 C88 122.0(5) . . ?
C88 C87 H87 119.0 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.6(5) . . ?
C87 C86 H86 119.7 . . ?
C37 C42 H42 120.2 . . ?
C37 C42 C41 119.5(5) . . ?
C41 C42 H42 120.2 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.8(5) . . ?
C67 C68 H68 119.6 . . ?
C94 C95 C96 120.5(4) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C87 C88 H88 121.3 . . ?
C89 C88 C87 117.5(4) . . ?
C89 C88 H88 121.3 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.6(4) . . ?
C73 C74 H74 119.7 . . ?
C102 C101 H101 120.3 . . ?
C102 C101 C100 119.5(5) . . ?
C100 C101 H101 120.3 . . ?
C101 C102 H102 119.5 . . ?
C101 C102 C103 121.0(5) . . ?
C103 C102 H102 119.5 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(5) . . ?
C39 C38 H38 119.4 . . ?
C22 C17 C10 120.0(5) . . ?
C22 C17 C18 117.6(6) . . ?
C18 C17 C10 122.3(5) . . ?
C142 C143 H143 119.6 . . ?
C144 C143 C142 120.7(5) . . ?
C144 C143 H143 119.6 . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.0(5) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 C63 121.5(5) . . ?
C65 C64 H64 119.2 . . ?
C98 C103 C102 120.2(5) . . ?
C98 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C55 C54 H54 120.4 . . ?
C53 C54 C55 119.2(5) . . ?
C53 C54 H54 120.4 . . ?
C88 C89 H89 119.3 . . ?
C88 C89 C90 121.3(5) . . ?
C90 C89 H89 119.3 . . ?
C85 C90 C89 120.9(4) . . ?
C85 C90 H90 119.6 . . ?
C89 C90 H90 119.6 . . ?
C67 C66 H66 120.1 . . ?
C67 C66 C65 119.8(5) . . ?
C65 C66 H66 120.1 . . ?
C68 C67 H67 119.2 . . ?
C66 C67 C68 121.6(5) . . ?
C66 C67 H67 119.2 . . ?
C118 C119 H119 119.6 . . ?
C120 C119 C118 120.8(8) . . ?
C120 C119 H119 119.6 . . ?
C98 C99 H99 119.3 . . ?
C98 C99 C100 121.5(5) . . ?
C100 C99 H99 119.3 . . ?
C53 C52 H52 119.9 . . ?
C53 C52 C51 120.2(5) . . ?
C51 C52 H52 119.9 . . ?
C141 C146 H146 119.7 . . ?
C141 C146 C145 120.6(5) . . ?
C145 C146 H146 119.7 . . ?
C50 C51 C52 120.6(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C64 C65 C66 118.9(6) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.6(5) . . ?
C40 C41 H41 119.2 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(4) . . ?
C73 C72 H72 119.8 . . ?
C101 C100 C99 120.1(6) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C104 C109 H109 119.3 . . ?
C104 C109 C108 121.4(6) . . ?
C108 C109 H109 119.3 . . ?
C17 C22 H22 119.3 . . ?
C17 C22 C21 121.3(6) . . ?
C21 C22 H22 119.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.3(5) . . ?
C33 C34 H34 119.9 . . ?
C147 C152 H152 119.3 . . ?
C147 C152 C151 121.3(7) . . ?
C151 C152 H152 119.3 . . ?
C129 C135 H135 114.5 . . ?
C129 C135 C136 131.0(16) . . ?
C136 C135 H135 114.5 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C41 C40 H40 120.6 . . ?
C39 C40 C41 118.7(5) . . ?
C39 C40 H40 120.6 . . ?
C143 C144 H144 120.5 . . ?
C145 C144 C143 118.9(5) . . ?
C145 C144 H144 120.5 . . ?
C136 C137 H137 123.2 . . ?
C138 C137 H137 123.2 . . ?
C138 C137 C136 113.6(14) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0(5) . . ?
C72 C73 H73 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(7) . . ?
C58 C57 H57 120.0 . . ?
C147 C148 H148 119.8 . . ?
C149 C148 C147 120.3(8) . . ?
C149 C148 H148 119.8 . . ?
C129 C139 H139 116.5 . . ?
C129 C139 C138 127.0(14) . . ?
C138 C139 H139 116.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C104 C105 H105 120.6 . . ?
C106 C105 C104 118.7(9) . . ?
C106 C105 H105 120.6 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(7) . . ?
C15 C16 H16 119.2 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.1 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(8) . . ?
C20 C19 H19 119.4 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.5(7) . . ?
C59 C58 H58 119.7 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C56 C61 H61 120.0 . . ?
C56 C61 C60 119.9(7) . . ?
C60 C61 H61 120.0 . . ?
C119 C120 H120 120.9 . . ?
C121 C120 C119 118.2(6) . . ?
C121 C120 H120 120.9 . . ?
C117 C122 H122 119.7 . . ?
C117 C122 C121 120.5(6) . . ?
C121 C122 H122 119.7 . . ?
C146 C145 H145 119.3 . . ?
C144 C145 C146 121.4(5) . . ?
C144 C145 H145 119.3 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.5(6) . . ?
C60 C59 H59 120.8 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 C109 120.0(9) . . ?
C107 C108 H108 120.0 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.3 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.5(7) . . ?
C14 C15 H15 119.3 . . ?
C108 C107 H107 120.8 . . ?
C108 C107 C106 118.4(8) . . ?
C106 C107 H107 120.8 . . ?
C135 C136 C137 118.8(16) . . ?
C135 C136 H136 120.6 . . ?
C137 C136 H136 120.6 . . ?
C105 C106 C107 122.3(8) . . ?
C105 C106 H106 118.9 . . ?
C107 C106 H106 118.9 . . ?
C61 C60 H60 118.8 . . ?
C59 C60 C61 122.5(8) . . ?
C59 C60 H60 118.8 . . ?
C120 C121 C122 121.8(6) . . ?
C120 C121 H121 119.1 . . ?
C122 C121 H121 119.1 . . ?
C137 C138 C139 123.4(15) . . ?
C137 C138 H138 118.3 . . ?
C139 C138 H138 118.3 . . ?
C25 C24 C23 120.3(16) . . ?
C29 C24 C25 113.0(15) . . ?
C29 C24 C23 126.5(17) . . ?
C24 C25 H25 118.0 . . ?
C24 C25 C26 124.0(19) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 121.3 . . ?
C26 C27 C28 117(2) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 118(2) . . ?
C29 C28 H28 121.1 . . ?
C24 C29 C28 123(2) . . ?
C24 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C5 C23 C11 108.6(11) . . ?
C5 C23 H23 104.6 . . ?
C11 C23 H23 104.6 . . ?
C24 C23 C5 112.0(14) . . ?
C24 C23 C11 120.9(15) . . ?
C24 C23 H23 104.6 . . ?
C129 C134 H134 123.1 . . ?
C133 C134 C129 113.8(11) . . ?
C133 C134 H134 123.1 . . ?
C134 C133 H133 118.7 . . ?
C132 C133 C134 122.5(12) . . ?
C132 C133 H133 118.7 . . ?
C133 C132 H132 120.0 . . ?
C133 C132 C131 119.9(12) . . ?
C131 C132 H132 120.0 . . ?
C132 C131 H131 118.4 . . ?
C132 C131 C130 123.3(14) . . ?
C130 C131 H131 118.4 . . ?
C129 C130 C131 113.7(14) . . ?
C129 C130 H130 123.2 . . ?
C131 C130 H130 123.2 . . ?
C124 C123 C116 117.2(18) . . ?
C124 C123 C128 122.6(18) . . ?
C128 C123 C116 116.6(18) . . ?
C123 C124 H124 121.2 . . ?
C125 C124 C123 117.7(19) . . ?
C125 C124 H124 121.2 . . ?
C124 C125 H125 119.7 . . ?
C126 C125 C124 121(2) . . ?
C126 C125 H125 119.7 . . ?
C125 C126 H126 119.9 . . ?
C127 C126 C125 120.1(18) . . ?
C127 C126 H126 119.9 . . ?
C126 C127 H127 119.0 . . ?
C126 C127 C128 122.0(19) . . ?
C128 C127 H127 119.0 . . ?
C123 C128 H128 121.9 . . ?
C127 C128 C123 116.3(17) . . ?
C127 C128 H128 121.9 . . ?
C152 C151 H151 120.3 . . ?
C150 C151 C152 119.5(10) . . ?
C150 C151 H151 120.3 . . ?
C151 C150 H150 120.5 . . ?
C149 C150 C151 119.0(8) . . ?
C149 C150 H150 120.5 . . ?
C148 C149 H149 118.8 . . ?
C150 C149 C148 122.5(9) . . ?
C150 C149 H149 118.8 . . ?
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
Cu1 C1 1.912(3) . ?
Cu1 H 1.70(7) . ?
Cu1 HA 1.83(5) . ?
Cu2 C75 1.906(3) . ?
Cu2 H 1.84(7) . ?
Cu2 HA 1.83(5) . ?
Cl2 C46 1.732(3) . ?
Cl3 C81 1.738(3) . ?
Cl1 C7 1.741(4) . ?
Cl4 C113 1.746(4) . ?
N1 C2 1.387(4) . ?
N1 C1 1.371(4) . ?
N1 C4 1.439(4) . ?
N4 C77 1.398(4) . ?
N4 C110 1.438(4) . ?
N4 C75 1.369(4) . ?
N3 C76 1.391(4) . ?
N3 C78 1.442(4) . ?
N3 C75 1.381(4) . ?
N2 C43 1.444(4) . ?
N2 C1 1.379(4) . ?
N2 C3 1.385(4) . ?
C44 C43 1.403(4) . ?
C44 C45 1.398(5) . ?
C44 C49 1.526(4) . ?
C83 C78 1.394(5) . ?
C83 C82 1.388(5) . ?
C83 C97 1.528(5) . ?
C77 H77 0.9500 . ?
C77 C76 1.357(4) . ?
C76 H76 0.9500 . ?
C43 C48 1.391(4) . ?
C78 C79 1.398(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(5) . ?
C48 C47 1.387(4) . ?
C48 C62 1.518(5) . ?
C110 C115 1.404(5) . ?
C110 C111 1.388(5) . ?
C4 C9 1.400(5) . ?
C4 C5 1.395(4) . ?
C79 C84 1.536(5) . ?
C79 C80 1.399(4) . ?
C46 C47 1.378(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.388(5) . ?
C47 H47 0.9500 . ?
C62 H62 1.0000 . ?
C62 C63 1.515(5) . ?
C62 C69 1.517(5) . ?
C81 C80 1.389(5) . ?
C3 H3 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.524(5) . ?
C49 C56 1.543(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C7 1.389(5) . ?
C9 C30 1.519(5) . ?
C63 C68 1.396(6) . ?
C63 C64 1.410(6) . ?
C84 H84 1.0000 . ?
C84 C91 1.524(5) . ?
C84 C85 1.550(6) . ?
C115 C140 1.511(5) . ?
C115 C114 1.388(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C6 C5 1.390(5) . ?
C31 C30 1.520(5) . ?
C31 C36 1.400(6) . ?
C31 C32 1.391(6) . ?
C91 C92 1.382(5) . ?
C91 C96 1.390(5) . ?
C69 C70 1.389(5) . ?
C69 C74 1.408(6) . ?
C97 H97 1.0000 . ?
C97 C98 1.519(5) . ?
C97 C104 1.518(8) . ?
C80 H80 0.9500 . ?
C5 C10 1.519(6) . ?
C5 C23 1.536(17) . ?
C30 H30 1.0000 . ?
C30 C37 1.519(5) . ?
C140 H140 1.0000 . ?
C140 C141 1.521(6) . ?
C140 C147 1.514(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(5) . ?
C111 C112 1.387(5) . ?
C111 C116 1.521(5) . ?
C113 C114 1.374(6) . ?
C113 C112 1.385(6) . ?
C114 H114 0.9500 . ?
C37 C42 1.374(6) . ?
C37 C38 1.373(6) . ?
C141 C142 1.384(6) . ?
C141 C146 1.377(6) . ?
C98 C103 1.388(6) . ?
C98 C99 1.361(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.374(6) . ?
C112 H112 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.510(7) . ?
C10 C17 1.509(8) . ?
C116 H116 1.0000 . ?
C116 H11A 1.0000 . ?
C116 C117 1.540(7) . ?
C116 C129 1.497(7) . ?
C116 C123 1.502(17) . ?
C117 C118 1.394(10) . ?
C117 C122 1.397(8) . ?
C50 C55 1.391(6) . ?
C50 C51 1.394(7) . ?
C85 C86 1.411(6) . ?
C85 C90 1.367(6) . ?
C56 C57 1.385(7) . ?
C56 C61 1.347(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.377(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.409(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.386(6) . ?
C11 C12 1.397(7) . ?
C11 C16 1.395(7) . ?
C11 C23 1.560(17) . ?
C104 C109 1.367(9) . ?
C104 C105 1.400(7) . ?
C147 C152 1.370(8) . ?
C147 C148 1.393(7) . ?
C129 C135 1.389(14) . ?
C129 C139 1.397(13) . ?
C129 C134 1.425(9) . ?
C129 C130 1.384(12) . ?
C94 H94 0.9500 . ?
C94 C95 1.388(6) . ?
C96 H96 0.9500 . ?
C96 C95 1.391(6) . ?
C142 H142 0.9500 . ?
C142 C143 1.396(7) . ?
C118 H118 0.9500 . ?
C118 C119 1.385(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.367(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.385(7) . ?
C87 H87 0.9500 . ?
C87 C86 1.367(7) . ?
C87 C88 1.384(8) . ?
C86 H86 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.409(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.375(7) . ?
C95 H95 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.384(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.374(7) . ?
C74 H74 0.9500 . ?
C74 C73 1.385(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.341(8) . ?
C101 C100 1.364(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.405(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(7) . ?
C17 C22 1.370(8) . ?
C17 C18 1.397(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.358(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.373(8) . ?
C53 C52 1.355(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(7) . ?
C103 H103 0.9500 . ?
C54 H54 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.405(6) . ?
C90 H90 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.354(9) . ?
C66 C65 1.407(8) . ?
C67 H67 0.9500 . ?
C119 H119 0.9500 . ?
C119 C120 1.385(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.400(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.409(8) . ?
C146 H146 0.9500 . ?
C146 C145 1.392(7) . ?
C51 H51 0.9500 . ?
C65 H65 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.346(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.365(8) . ?
C100 H100 0.9500 . ?
C109 H109 0.9500 . ?
C109 C108 1.400(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.398(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(8) . ?
C152 H152 0.9500 . ?
C152 C151 1.386(9) . ?
C135 H135 0.9500 . ?
C135 C136 1.395(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.333(9) . ?
C40 H40 0.9500 . ?
C144 H144 0.9500 . ?
C144 C145 1.352(9) . ?
C137 H137 0.9500 . ?
C137 C136 1.40(2) . ?
C137 C138 1.33(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(9) . ?
C73 H73 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.404(9) . ?
C148 H148 0.9500 . ?
C148 C149 1.352(11) . ?
C139 H139 0.9500 . ?
C139 C138 1.410(19) . ?
C20 H20 0.9500 . ?
C20 C19 1.333(13) . ?
C20 C21 1.404(13) . ?
C105 H105 0.9500 . ?
C105 C106 1.381(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.361(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(11) . ?
C19 H19 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.358(12) . ?
C33 H33 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.399(8) . ?
C120 H120 0.9500 . ?
C120 C121 1.365(11) . ?
C122 H122 0.9500 . ?
C122 C121 1.397(10) . ?
C145 H145 0.9500 . ?
C21 H21 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.332(12) . ?
C108 H108 0.9500 . ?
C108 C107 1.367(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.353(13) . ?
C15 H15 0.9500 . ?
C107 H107 0.9500 . ?
C107 C106 1.389(16) . ?
C136 H136 0.9500 . ?
C106 H106 0.9500 . ?
C60 H60 0.9500 . ?
C121 H121 0.9500 . ?
C138 H138 0.9500 . ?
C24 C25 1.398(18) . ?
C24 C29 1.371(17) . ?
C24 C23 1.525(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.34(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.42(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.423(19) . ?
C29 H29 0.9500 . ?
C23 H23 1.0000 . ?
C134 H134 0.9500 . ?
C134 C133 1.422(17) . ?
C133 H133 0.9500 . ?
C133 C132 1.33(3) . ?
C132 H132 0.9500 . ?
C132 C131 1.39(2) . ?
C131 H131 0.9500 . ?
C131 C130 1.396(14) . ?
C130 H130 0.9500 . ?
C123 C124 1.384(18) . ?
C123 C128 1.398(18) . ?
C124 H124 0.9500 . ?
C124 C125 1.383(17) . ?
C125 H125 0.9500 . ?
C125 C126 1.376(19) . ?
C126 H126 0.9500 . ?
C126 C127 1.357(19) . ?
C127 H127 0.9500 . ?
C127 C128 1.389(18) . ?
C128 H128 0.9500 . ?
C151 H151 0.9500 . ?
C151 C150 1.366(16) . ?
C150 H150 0.9500 . ?
C150 C149 1.329(16) . ?
C149 H149 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C46 C47 C48 179.2(3) . . . . ?
Cl3 C81 C80 C79 177.4(3) . . . . ?
Cl4 C113 C114 C115 -179.0(3) . . . . ?
Cl4 C113 C112 C111 177.3(4) . . . . ?
N1 C2 C3 N2 -0.3(4) . . . . ?
N1 C4 C9 C8 -179.9(3) . . . . ?
N1 C4 C9 C30 5.5(5) . . . . ?
N1 C4 C5 C6 179.4(3) . . . . ?
N1 C4 C5 C10 -5.5(5) . . . . ?
N1 C4 C5 C23 -3.2(10) . . . . ?
N4 C77 C76 N3 -0.5(4) . . . . ?
N4 C110 C115 C140 -10.1(5) . . . . ?
N4 C110 C115 C114 175.8(3) . . . . ?
N4 C110 C111 C112 -177.4(4) . . . . ?
N4 C110 C111 C116 5.2(5) . . . . ?
N3 C78 C79 C84 8.0(5) . . . . ?
N3 C78 C79 C80 -173.4(3) . . . . ?
N2 C43 C48 C47 -176.7(3) . . . . ?
N2 C43 C48 C62 6.2(5) . . . . ?
C44 C43 C48 C47 3.3(5) . . . . ?
C44 C43 C48 C62 -173.8(3) . . . . ?
C44 C45 C46 Cl2 -179.4(3) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C44 C49 C50 C55 123.5(4) . . . . ?
C44 C49 C50 C51 -60.1(5) . . . . ?
C44 C49 C56 C57 142.8(4) . . . . ?
C44 C49 C56 C61 -36.0(6) . . . . ?
C83 C78 C79 C84 -172.8(3) . . . . ?
C83 C78 C79 C80 5.8(5) . . . . ?
C83 C82 C81 Cl3 -177.7(3) . . . . ?
C83 C82 C81 C80 2.9(6) . . . . ?
C83 C97 C98 C103 108.1(5) . . . . ?
C83 C97 C98 C99 -72.8(5) . . . . ?
C83 C97 C104 C109 -29.3(6) . . . . ?
C83 C97 C104 C105 148.3(5) . . . . ?
C77 N4 C110 C115 94.8(4) . . . . ?
C77 N4 C110 C111 -85.9(4) . . . . ?
C77 N4 C75 Cu2 179.3(2) . . . . ?
C77 N4 C75 N3 -0.5(4) . . . . ?
C76 N3 C78 C83 97.2(4) . . . . ?
C76 N3 C78 C79 -83.6(4) . . . . ?
C76 N3 C75 Cu2 -179.6(2) . . . . ?
C76 N3 C75 N4 0.2(4) . . . . ?
C43 N2 C1 Cu1 0.0(4) . . . . ?
C43 N2 C1 N1 -177.8(3) . . . . ?
C43 N2 C3 C2 177.9(3) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
C43 C44 C49 C50 149.1(3) . . . . ?
C43 C44 C49 C56 -83.0(4) . . . . ?
C43 C48 C47 C46 -1.0(5) . . . . ?
C43 C48 C62 C63 85.9(4) . . . . ?
C43 C48 C62 C69 -145.6(3) . . . . ?
C78 N3 C76 C77 177.8(3) . . . . ?
C78 N3 C75 Cu2 2.7(5) . . . . ?
C78 N3 C75 N4 -177.5(3) . . . . ?
C78 C83 C82 C81 1.6(6) . . . . ?
C78 C83 C97 C98 156.1(4) . . . . ?
C78 C83 C97 C104 -75.6(4) . . . . ?
C78 C79 C84 C91 -127.7(3) . . . . ?
C78 C79 C84 C85 103.6(4) . . . . ?
C78 C79 C80 C81 -1.1(5) . . . . ?
C2 N1 C1 Cu1 -177.7(2) . . . . ?
C2 N1 C1 N2 0.1(3) . . . . ?
C2 N1 C4 C9 -93.8(4) . . . . ?
C2 N1 C4 C5 85.4(4) . . . . ?
C45 C44 C43 N2 176.6(3) . . . . ?
C45 C44 C43 C48 -3.4(5) . . . . ?
C45 C44 C49 C50 -36.3(5) . . . . ?
C45 C44 C49 C56 91.6(4) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C1 N1 C2 C3 0.1(4) . . . . ?
C1 N1 C4 C9 91.1(4) . . . . ?
C1 N1 C4 C5 -89.8(4) . . . . ?
C1 N2 C43 C44 -96.7(4) . . . . ?
C1 N2 C43 C48 83.3(4) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C48 C62 C63 C68 -136.1(4) . . . . ?
C48 C62 C63 C64 47.4(5) . . . . ?
C48 C62 C69 C70 -131.2(4) . . . . ?
C48 C62 C69 C74 49.1(5) . . . . ?
C110 N4 C77 C76 178.2(3) . . . . ?
C110 N4 C75 Cu2 1.6(4) . . . . ?
C110 N4 C75 N3 -178.2(3) . . . . ?
C110 C115 C140 C141 158.1(3) . . . . ?
C110 C115 C140 C147 -74.4(4) . . . . ?
C110 C115 C114 C113 1.0(6) . . . . ?
C110 C111 C112 C113 2.3(7) . . . . ?
C110 C111 C116 C117 84.0(5) . . . . ?
C110 C111 C116 C129 -147.4(4) . . . . ?
C110 C111 C116 C123 83(2) . . . . ?
C4 N1 C2 C3 -175.4(3) . . . . ?
C4 N1 C1 Cu1 -2.0(4) . . . . ?
C4 N1 C1 N2 175.8(3) . . . . ?
C4 C9 C30 C31 75.0(4) . . . . ?
C4 C9 C30 C37 -157.9(3) . . . . ?
C4 C5 C10 C11 -93.9(5) . . . . ?
C4 C5 C10 C17 134.6(5) . . . . ?
C4 C5 C23 C11 -82.4(19) . . . . ?
C4 C5 C23 C24 141.6(13) . . . . ?
C79 C84 C91 C92 -98.5(4) . . . . ?
C79 C84 C91 C96 83.0(4) . . . . ?
C79 C84 C85 C86 -140.9(3) . . . . ?
C79 C84 C85 C90 42.3(5) . . . . ?
C75 N4 C77 C76 0.7(4) . . . . ?
C75 N4 C110 C115 -87.8(4) . . . . ?
C75 N4 C110 C111 91.4(4) . . . . ?
C75 N3 C76 C77 0.2(4) . . . . ?
C75 N3 C78 C83 -85.5(4) . . . . ?
C75 N3 C78 C79 93.7(4) . . . . ?
C82 C83 C78 N3 173.1(3) . . . . ?
C82 C83 C78 C79 -6.1(5) . . . . ?
C82 C83 C97 C98 -28.1(6) . . . . ?
C82 C83 C97 C104 100.2(4) . . . . ?
C82 C81 C80 C79 -3.1(6) . . . . ?
C47 C48 C62 C63 -91.0(4) . . . . ?
C47 C48 C62 C69 37.5(5) . . . . ?
C62 C48 C47 C46 176.0(3) . . . . ?
C62 C63 C68 C67 -176.3(4) . . . . ?
C62 C63 C64 C65 176.3(4) . . . . ?
C62 C69 C70 C71 -176.1(4) . . . . ?
C62 C69 C74 C73 178.1(4) . . . . ?
C3 N2 C43 C44 86.1(4) . . . . ?
C3 N2 C43 C48 -93.9(4) . . . . ?
C3 N2 C1 Cu1 177.5(2) . . . . ?
C3 N2 C1 N1 -0.3(3) . . . . ?
C49 C44 C43 N2 -8.6(5) . . . . ?
C49 C44 C43 C48 171.4(3) . . . . ?
C49 C44 C45 C46 -173.4(3) . . . . ?
C49 C50 C55 C54 176.3(4) . . . . ?
C49 C50 C51 C52 -177.6(5) . . . . ?
C49 C56 C57 C58 -178.6(5) . . . . ?
C49 C56 C61 C60 179.8(7) . . . . ?
C8 C9 C30 C31 -99.5(4) . . . . ?
C8 C9 C30 C37 27.5(5) . . . . ?
C9 C4 C5 C6 -1.5(5) . . . . ?
C9 C4 C5 C10 173.6(4) . . . . ?
C9 C4 C5 C23 175.9(9) . . . . ?
C9 C8 C7 Cl1 178.2(3) . . . . ?
C9 C8 C7 C6 -3.0(6) . . . . ?
C9 C30 C37 C42 81.3(5) . . . . ?
C9 C30 C37 C38 -99.6(5) . . . . ?
C63 C62 C69 C70 -4.6(5) . . . . ?
C63 C62 C69 C74 175.7(4) . . . . ?
C63 C68 C67 C66 0.3(8) . . . . ?
C63 C64 C65 C66 -0.6(8) . . . . ?
C84 C79 C80 C81 177.5(3) . . . . ?
C84 C91 C92 C93 -178.0(4) . . . . ?
C84 C91 C96 C95 178.2(4) . . . . ?
C84 C85 C86 C87 -177.5(4) . . . . ?
C84 C85 C90 C89 175.4(4) . . . . ?
C115 C110 C111 C112 1.8(6) . . . . ?
C115 C110 C111 C116 -175.6(4) . . . . ?
C115 C140 C141 C142 -81.5(5) . . . . ?
C115 C140 C141 C146 98.6(6) . . . . ?
C115 C140 C147 C152 -29.2(6) . . . . ?
C115 C140 C147 C148 147.0(4) . . . . ?
C6 C5 C10 C11 81.0(6) . . . . ?
C6 C5 C10 C17 -50.4(6) . . . . ?
C6 C5 C23 C11 95.2(14) . . . . ?
C6 C5 C23 C24 -40.9(18) . . . . ?
C31 C30 C37 C42 -153.1(4) . . . . ?
C31 C30 C37 C38 26.0(5) . . . . ?
C31 C36 C35 C34 0.5(8) . . . . ?
C31 C32 C33 C34 2.4(11) . . . . ?
C91 C84 C85 C86 91.7(4) . . . . ?
C91 C84 C85 C90 -85.1(4) . . . . ?
C91 C92 C93 C94 0.2(7) . . . . ?
C91 C96 C95 C94 -0.4(7) . . . . ?
C69 C62 C63 C68 95.5(4) . . . . ?
C69 C62 C63 C64 -81.0(4) . . . . ?
C69 C70 C71 C72 -1.3(9) . . . . ?
C69 C74 C73 C72 -2.5(8) . . . . ?
C7 C8 C9 C4 1.2(5) . . . . ?
C7 C8 C9 C30 175.8(3) . . . . ?
C7 C6 C5 C4 -0.2(5) . . . . ?
C7 C6 C5 C10 -175.2(4) . . . . ?
C7 C6 C5 C23 -178.0(8) . . . . ?
C97 C83 C78 N3 -10.9(5) . . . . ?
C97 C83 C78 C79 169.9(4) . . . . ?
C97 C83 C82 C81 -174.2(4) . . . . ?
C97 C98 C103 C102 179.6(4) . . . . ?
C97 C98 C99 C100 -179.4(5) . . . . ?
C97 C104 C109 C108 -179.8(6) . . . . ?
C97 C104 C105 C106 -179.4(7) . . . . ?
C80 C79 C84 C91 53.7(4) . . . . ?
C80 C79 C84 C85 -75.0(4) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
C5 C4 C9 C30 -173.6(3) . . . . ?
C5 C6 C7 Cl1 -178.6(3) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C5 C10 C11 C12 13.3(8) . . . . ?
C5 C10 C11 C16 -174.0(5) . . . . ?
C5 C10 C17 C22 -87.9(7) . . . . ?
C5 C10 C17 C18 88.5(8) . . . . ?
C30 C31 C36 C35 -179.0(4) . . . . ?
C30 C31 C32 C33 177.6(5) . . . . ?
C30 C37 C42 C41 179.0(4) . . . . ?
C30 C37 C38 C39 -179.8(5) . . . . ?
C140 C115 C114 C113 -173.1(4) . . . . ?
C140 C141 C142 C143 -177.1(5) . . . . ?
C140 C141 C146 C145 179.4(6) . . . . ?
C140 C147 C152 C151 178.6(6) . . . . ?
C140 C147 C148 C149 -179.0(6) . . . . ?
C92 C91 C96 C95 -0.3(6) . . . . ?
C92 C93 C94 C95 -1.0(8) . . . . ?
C111 C110 C115 C140 170.7(3) . . . . ?
C111 C110 C115 C114 -3.4(5) . . . . ?
C111 C116 C117 C118 -0.4(8) . . . . ?
C111 C116 C117 C122 177.5(5) . . . . ?
C111 C116 C129 C135 -105.2(12) . . . . ?
C111 C116 C129 C139 74.1(13) . . . . ?
C111 C116 C129 C134 86.4(6) . . . . ?
C111 C116 C129 C130 -89.1(12) . . . . ?
C111 C116 C123 C124 14(4) . . . . ?
C111 C116 C123 C128 -145(2) . . . . ?
C114 C115 C140 C141 -27.9(5) . . . . ?
C114 C115 C140 C147 99.6(4) . . . . ?
C114 C113 C112 C111 -4.8(8) . . . . ?
C37 C42 C41 C40 2.5(8) . . . . ?
C37 C38 C39 C40 -0.9(10) . . . . ?
C141 C140 C147 C152 99.0(5) . . . . ?
C141 C140 C147 C148 -84.8(5) . . . . ?
C141 C142 C143 C144 -2.6(9) . . . . ?
C141 C146 C145 C144 -2.2(13) . . . . ?
C98 C97 C104 C109 98.4(5) . . . . ?
C98 C97 C104 C105 -84.0(6) . . . . ?
C98 C99 C100 C101 -1.3(10) . . . . ?
C36 C31 C30 C9 23.0(5) . . . . ?
C36 C31 C30 C37 -104.5(4) . . . . ?
C36 C31 C32 C33 -2.0(8) . . . . ?
C36 C35 C34 C33 -0.2(9) . . . . ?
C112 C111 C116 C117 -93.3(5) . . . . ?
C112 C111 C116 C129 35.4(6) . . . . ?
C112 C111 C116 C123 -94(2) . . . . ?
C112 C113 C114 C115 3.1(7) . . . . ?
C10 C11 C12 C13 172.2(6) . . . . ?
C10 C11 C16 C15 -173.0(7) . . . . ?
C10 C17 C22 C21 177.9(7) . . . . ?
C10 C17 C18 C19 -176.3(8) . . . . ?
C116 C111 C112 C113 179.6(4) . . . . ?
C116 C117 C118 C119 -177.3(6) . . . . ?
C116 C117 C122 C121 178.3(6) . . . . ?
C116 C129 C135 C136 169(2) . . . . ?
C116 C129 C139 C138 -178.7(13) . . . . ?
C116 C129 C134 C133 -179.9(7) . . . . ?
C116 C129 C130 C131 -177.0(10) . . . . ?
C116 C123 C124 C125 -167(3) . . . . ?
C116 C123 C128 C127 161(3) . . . . ?
C117 C116 C129 C135 21.3(13) . . . . ?
C117 C116 C129 C139 -159.3(12) . . . . ?
C117 C118 C119 C120 -3.9(11) . . . . ?
C117 C122 C121 C120 1.6(12) . . . . ?
C50 C49 C56 C57 -89.2(5) . . . . ?
C50 C49 C56 C61 91.9(6) . . . . ?
C50 C55 C54 C53 1.0(7) . . . . ?
C85 C84 C91 C92 29.8(5) . . . . ?
C85 C84 C91 C96 -148.7(4) . . . . ?
C56 C49 C50 C55 -2.5(5) . . . . ?
C56 C49 C50 C51 173.9(4) . . . . ?
C56 C57 C58 C59 -2.9(10) . . . . ?
C56 C61 C60 C59 0.3(14) . . . . ?
C70 C69 C74 C73 -1.7(7) . . . . ?
C70 C71 C72 C73 -3.0(9) . . . . ?
C55 C50 C51 C52 -1.1(8) . . . . ?
C93 C94 C95 C96 1.1(8) . . . . ?
C11 C10 C17 C22 141.9(6) . . . . ?
C11 C10 C17 C18 -41.7(9) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C11 C16 C15 C14 1.2(12) . . . . ?
C104 C97 C98 C103 -17.9(6) . . . . ?
C104 C97 C98 C99 161.3(5) . . . . ?
C104 C109 C108 C107 -1.0(12) . . . . ?
C104 C105 C106 C107 -1.0(15) . . . . ?
C147 C140 C141 C142 153.1(4) . . . . ?
C147 C140 C141 C146 -26.9(6) . . . . ?
C147 C152 C151 C150 2.5(12) . . . . ?
C147 C148 C149 C150 -2.2(13) . . . . ?
C129 C116 C117 C118 -128.1(6) . . . . ?
C129 C116 C117 C122 49.8(7) . . . . ?
C129 C116 C123 C124 -117(3) . . . . ?
C129 C116 C123 C128 84(3) . . . . ?
C129 C135 C136 C137 10(4) . . . . ?
C129 C139 C138 C137 10(3) . . . . ?
C129 C134 C133 C132 -2.9(15) . . . . ?
C96 C91 C92 C93 0.5(6) . . . . ?
C142 C141 C146 C145 -0.6(10) . . . . ?
C142 C143 C144 C145 -0.2(11) . . . . ?
C118 C117 C122 C121 -3.7(10) . . . . ?
C118 C119 C120 C121 1.6(12) . . . . ?
C35 C34 C33 C32 -1.3(11) . . . . ?
C71 C72 C73 C74 4.9(9) . . . . ?
C87 C88 C89 C90 0.6(7) . . . . ?
C86 C85 C90 C89 -1.4(6) . . . . ?
C86 C87 C88 C89 -2.6(7) . . . . ?
C42 C37 C38 C39 -0.6(8) . . . . ?
C42 C41 C40 C39 -4.0(9) . . . . ?
C68 C63 C64 C65 -0.2(7) . . . . ?
C12 C11 C16 C15 0.2(9) . . . . ?
C12 C11 C23 C5 -6(2) . . . . ?
C12 C11 C23 C24 125.9(15) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
C88 C87 C86 C85 2.6(7) . . . . ?
C88 C89 C90 C85 1.4(7) . . . . ?
C74 C69 C70 C71 3.6(7) . . . . ?
C101 C102 C103 C98 1.1(9) . . . . ?
C102 C101 C100 C99 2.7(10) . . . . ?
C38 C37 C42 C41 -0.1(7) . . . . ?
C38 C39 C40 C41 3.2(10) . . . . ?
C17 C10 C11 C12 143.9(5) . . . . ?
C17 C10 C11 C16 -43.4(8) . . . . ?
C17 C22 C21 C20 -1.8(13) . . . . ?
C17 C18 C19 C20 -1.3(17) . . . . ?
C143 C144 C145 C146 2.5(13) . . . . ?
C53 C52 C51 C50 1.4(9) . . . . ?
C64 C63 C68 C67 0.4(7) . . . . ?
C103 C98 C99 C100 -0.3(8) . . . . ?
C54 C53 C52 C51 -0.5(9) . . . . ?
C90 C85 C86 C87 -0.6(6) . . . . ?
C67 C66 C65 C64 1.3(9) . . . . ?
C119 C120 C121 C122 -0.5(13) . . . . ?
C99 C98 C103 C102 0.4(7) . . . . ?
C52 C53 C54 C55 -0.7(8) . . . . ?
C146 C141 C142 C143 2.9(8) . . . . ?
C51 C50 C55 C54 -0.1(6) . . . . ?
C65 C66 C67 C68 -1.2(9) . . . . ?
C100 C101 C102 C103 -2.6(9) . . . . ?
C109 C104 C105 C106 -1.7(11) . . . . ?
C109 C108 C107 C106 -1.8(14) . . . . ?
C22 C17 C18 C19 0.2(13) . . . . ?
C32 C31 C30 C9 -156.6(4) . . . . ?
C32 C31 C30 C37 76.0(5) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
C152 C147 C148 C149 -2.5(9) . . . . ?
C152 C151 C150 C149 -7.2(15) . . . . ?
C135 C129 C139 C138 1(2) . . . . ?
C18 C17 C22 C21 1.3(11) . . . . ?
C57 C56 C61 C60 1.0(10) . . . . ?
C57 C58 C59 C60 4.1(12) . . . . ?
C148 C147 C152 C151 2.3(9) . . . . ?
C139 C129 C135 C136 -10(3) . . . . ?
C105 C104 C109 C108 2.7(10) . . . . ?
C16 C11 C12 C13 -0.7(7) . . . . ?
C16 C11 C23 C5 178.0(10) . . . . ?
C16 C11 C23 C24 -51(2) . . . . ?
C13 C14 C15 C16 -1.9(12) . . . . ?
C19 C20 C21 C22 0.7(18) . . . . ?
C58 C59 C60 C61 -2.8(14) . . . . ?
C61 C56 C57 C58 0.3(9) . . . . ?
C122 C117 C118 C119 4.8(10) . . . . ?
C21 C20 C19 C18 1(2) . . . . ?
C108 C107 C106 C105 2.8(16) . . . . ?
C136 C137 C138 C139 -11(3) . . . . ?
C138 C137 C136 C135 2(3) . . . . ?
C24 C25 C26 C27 -1(5) . . . . ?
C25 C24 C29 C28 18(4) . . . . ?
C25 C24 C23 C5 87(2) . . . . ?
C25 C24 C23 C11 -43(3) . . . . ?
C25 C26 C27 C28 -4(5) . . . . ?
C26 C27 C28 C29 15(5) . . . . ?
C27 C28 C29 C24 -24(5) . . . . ?
C29 C24 C25 C26 -6(4) . . . . ?
C29 C24 C23 C5 -87(3) . . . . ?
C29 C24 C23 C11 143(2) . . . . ?
C23 C11 C12 C13 -177.2(13) . . . . ?
C23 C11 C16 C15 176.9(13) . . . . ?
C23 C24 C25 C26 179(2) . . . . ?
C23 C24 C29 C28 -167(3) . . . . ?
C134 C129 C130 C131 8(2) . . . . ?
C134 C133 C132 C131 5(2) . . . . ?
C133 C132 C131 C130 -1(2) . . . . ?
C132 C131 C130 C129 -6(2) . . . . ?
C130 C129 C134 C133 -4.4(16) . . . . ?
C123 C116 C129 C134 -137.6(12) . . . . ?
C123 C116 C129 C130 46.9(16) . . . . ?
C123 C124 C125 C126 7(5) . . . . ?
C124 C123 C128 C127 3(6) . . . . ?
C124 C125 C126 C127 1(5) . . . . ?
C125 C126 C127 C128 -7(5) . . . . ?
C126 C127 C128 C123 5(5) . . . . ?
C128 C123 C124 C125 -9(6) . . . . ?
C151 C150 C149 C148 7.2(16) . . . . ?
