#------------------------------------------------------------------------------
#$Date: 2021-07-31 04:49:09 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564269.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_1564269
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         'C71 H60 Cl Cu N2, C H2 Cl2'
_chemical_formula_sum            'C72 H62 Cl3 Cu N2'
_chemical_formula_weight         1125.12
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-03
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.10.28 svn.r5b043f8a for OlexSys, GUI svn.r6176)
;
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.726(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9250(11)
_cell_length_b                   18.7591(16)
_cell_length_c                   24.0140(19)
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.527
_cell_volume                     5819.8(8)
_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)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.1010
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            159770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.698
_diffrn_reflns_theta_min         1.914
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7077
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1601 before and 0.0985 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         13472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0928P)²+27.2452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10973
_reflns_number_total             13472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01911b3.cif
_cod_data_source_block           ba7_a
_cod_database_code               1564269
_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   0.962
_shelx_estimated_absorpt_t_min   0.916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C25(H25), C59(H59), C44(H44)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C57(H57A,H57B), C72(H72A,H72B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C18(H18), C6(H6), C40(H40), C8(H8), C27(H27), C50(H50),
 C67(H67), C46(H46), C42(H42), C16(H16), C65(H65), C47(H47), C68(H68), C22(H22),
  C12(H12), C37(H37), C31(H31), C71(H71), C33(H33), C56(H56), C55(H55),
 C69(H69), C19(H19), C52(H52), C61(H61), C35(H35), C34(H34), C20(H20), C48(H48),
  C21(H21), C29(H29), C54(H54), C28(H28), C70(H70), C36(H36), C15(H15),
 C14(H14), C63(H63), C13(H13), C64(H64), C30(H30), C49(H49), C62(H62), C53(H53)
2.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.10919(3) 0.25447(2) 0.74566(2) 0.01674(13) Uani 1 1 d . . . . .
Cl1 Cl 0.00853(9) 0.16746(6) 0.74675(5) 0.0334(3) Uani 1 1 d . . . . .
Cl3 Cl 0.80453(15) 0.30725(8) 0.78613(6) 0.0560(4) Uani 1 1 d . . . . .
Cl2 Cl 0.67792(14) 0.27141(10) 0.68889(9) 0.0749(6) Uani 1 1 d . . . . .
N2 N 0.3070(2) 0.32902(16) 0.74947(12) 0.0135(6) Uani 1 1 d . . . . .
N1 N 0.1803(2) 0.40186(16) 0.75286(12) 0.0133(6) Uani 1 1 d . . . . .
C7 C -0.1205(3) 0.4897(2) 0.74525(15) 0.0173(7) Uani 1 1 d . . . . .
C2 C 0.2696(3) 0.4425(2) 0.75561(15) 0.0163(7) Uani 1 1 d . . . . .
H2 H 0.273860 0.492900 0.758497 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3492(3) 0.3967(2) 0.75339(14) 0.0161(7) Uani 1 1 d . . . . .
H3 H 0.420707 0.408499 0.754339 0.019 Uiso 1 1 calc R U . . .
C10 C 0.0883(3) 0.4281(2) 0.64530(15) 0.0170(7) Uani 1 1 d . . . . .
H10 H 0.137909 0.388757 0.654758 0.020 Uiso 1 1 calc R U . . .
C1 C 0.2017(3) 0.33103(19) 0.74879(14) 0.0130(6) Uani 1 1 d . . . . .
C39 C 0.3960(3) 0.2253(2) 0.78970(14) 0.0155(7) Uani 1 1 d . . . . .
C11 C 0.0163(3) 0.3995(2) 0.59911(15) 0.0181(7) Uani 1 1 d . . . . .
C17 C 0.1543(3) 0.4923(2) 0.62993(14) 0.0183(7) Uani 1 1 d . . . . .
C38 C 0.3651(3) 0.26501(19) 0.74251(15) 0.0137(7) Uani 1 1 d . . . . .
C25 C 0.0835(3) 0.4301(2) 0.85577(15) 0.0188(7) Uani 1 1 d . . . . .
H25 H 0.130545 0.388839 0.849189 0.023 Uiso 1 1 calc R U . . .
C23 C -0.2254(3) 0.5251(2) 0.74223(17) 0.0221(8) Uani 1 1 d . . . . .
H23A H -0.217696 0.573619 0.726718 0.027 Uiso 1 1 calc R U . . .
H23B H -0.251064 0.530029 0.780476 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0060(3) 0.4048(2) 0.89809(15) 0.0200(8) Uani 1 1 d . . . . .
C32 C 0.1523(3) 0.4912(2) 0.87518(15) 0.0210(8) Uani 1 1 d . . . . .
C5 C 0.0294(3) 0.44280(19) 0.69805(14) 0.0149(7) Uani 1 1 d . . . . .
C59 C 0.3516(3) 0.2844(2) 0.63687(14) 0.0170(7) Uani 1 1 d . . . . .
H59 H 0.314174 0.327357 0.650546 0.020 Uiso 1 1 calc R U . . .
C9 C 0.0279(3) 0.4454(2) 0.80005(14) 0.0158(7) Uani 1 1 d . . . . .
C18 C 0.2421(3) 0.4811(2) 0.59829(16) 0.0232(8) Uani 1 1 d . . . . .
H18 H 0.256267 0.434635 0.584645 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0698(3) 0.4721(2) 0.69655(15) 0.0174(7) Uani 1 1 d . . . . .
H6 H -0.103754 0.480287 0.661506 0.021 Uiso 1 1 calc R U . . .
C66 C 0.4414(3) 0.3121(2) 0.60343(14) 0.0182(7) Uani 1 1 d . . . . .
C51 C 0.4467(3) 0.2966(2) 0.87766(16) 0.0203(8) Uani 1 1 d . . . . .
C41 C 0.4825(3) 0.1425(2) 0.72835(16) 0.0193(7) Uani 1 1 d . . . . .
C45 C 0.3318(3) 0.1867(2) 0.88343(15) 0.0202(8) Uani 1 1 d . . . . .
C40 C 0.4544(3) 0.1638(2) 0.78145(15) 0.0188(7) Uani 1 1 d . . . . .
H40 H 0.475414 0.135782 0.812741 0.023 Uiso 1 1 calc R U . . .
C8 C -0.0707(3) 0.4748(2) 0.79616(15) 0.0187(7) Uani 1 1 d . . . . .
H8 H -0.105445 0.485239 0.829495 0.022 Uiso 1 1 calc R U . . .
C43 C 0.3903(3) 0.2443(2) 0.68844(14) 0.0149(7) Uani 1 1 d . . . . .
C44 C 0.3658(3) 0.2491(2) 0.84782(15) 0.0188(7) Uani 1 1 d . . . . .
H44 H 0.302966 0.279673 0.842087 0.023 Uiso 1 1 calc R U . . .
C27 C -0.0381(3) 0.4498(2) 0.93654(15) 0.0214(8) Uani 1 1 d . . . . .
H27 H -0.016420 0.498152 0.939036 0.026 Uiso 1 1 calc R U . . .
C50 C 0.2290(3) 0.1643(3) 0.87900(17) 0.0268(9) Uani 1 1 d . . . . .
H50 H 0.182040 0.187784 0.853945 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0769(3) 0.43048(19) 0.75038(15) 0.0142(7) Uani 1 1 d . . . . .
C67 C 0.4903(3) 0.2707(2) 0.56348(16) 0.0227(8) Uani 1 1 d . . . . .
H67 H 0.465521 0.224068 0.555474 0.027 Uiso 1 1 calc R U . . .
C46 C 0.3987(3) 0.1521(2) 0.92088(16) 0.0237(8) Uani 1 1 d . . . . .
H46 H 0.468679 0.167247 0.924595 0.028 Uiso 1 1 calc R U . . .
C60 C 0.2722(3) 0.2412(2) 0.60226(15) 0.0186(7) Uani 1 1 d . . . . .
C42 C 0.4501(3) 0.1831(2) 0.68285(15) 0.0191(7) Uani 1 1 d . . . . .
H42 H 0.469302 0.168744 0.646664 0.023 Uiso 1 1 calc R U . . .
C16 C -0.0272(3) 0.4417(2) 0.55730(16) 0.0225(8) Uani 1 1 d . . . . .
H16 H -0.010084 0.490885 0.555503 0.027 Uiso 1 1 calc R U . . .
C65 C 0.2207(3) 0.1830(2) 0.62466(17) 0.0260(9) Uani 1 1 d . . . . .
H65 H 0.236731 0.168354 0.661784 0.031 Uiso 1 1 calc R U . . .
C47 C 0.3645(4) 0.0954(2) 0.95308(17) 0.0296(9) Uani 1 1 d . . . . .
H47 H 0.411146 0.072154 0.978448 0.035 Uiso 1 1 calc R U . . .
C68 C 0.5752(3) 0.2971(3) 0.53522(18) 0.0290(9) Uani 1 1 d . . . . .
H68 H 0.608852 0.268070 0.508866 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5465(3) 0.0764(2) 0.71905(17) 0.0247(9) Uani 1 1 d . . . . .
H57A H 0.558411 0.051850 0.755156 0.030 Uiso 1 1 calc R U . . .
H57B H 0.614731 0.090769 0.705151 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1349(3) 0.5610(2) 0.64879(17) 0.0245(8) Uani 1 1 d . . . . .
H22 H 0.075305 0.569968 0.669952 0.029 Uiso 1 1 calc R U . . .
C12 C -0.0082(3) 0.3271(2) 0.60018(18) 0.0265(9) Uani 1 1 d . . . . .
H12 H 0.022945 0.297275 0.627929 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2416(3) 0.4759(3) 0.90707(17) 0.0279(9) Uani 1 1 d . . . . .
H37 H 0.256158 0.427955 0.917445 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0259(4) 0.3341(2) 0.89544(17) 0.0286(9) Uani 1 1 d . . . . .
H31 H 0.004307 0.302492 0.869601 0.034 Uiso 1 1 calc R U . . .
C71 C 0.4786(3) 0.3810(2) 0.61331(16) 0.0231(8) Uani 1 1 d . . . . .
H71 H 0.446332 0.410036 0.640191 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1316(3) 0.5619(2) 0.86099(17) 0.0258(9) Uani 1 1 d . . . . .
H33 H 0.071191 0.573406 0.839348 0.031 Uiso 1 1 calc R U . . .
C56 C 0.4210(4) 0.3270(2) 0.92836(16) 0.0250(8) Uani 1 1 d . . . . .
H56 H 0.356071 0.316358 0.943863 0.030 Uiso 1 1 calc R U . . .
C55 C 0.4888(4) 0.3723(2) 0.95638(18) 0.0303(10) Uani 1 1 d . . . . .
H55 H 0.469743 0.392977 0.990703 0.036 Uiso 1 1 calc R U . . .
C69 C 0.6100(3) 0.3661(3) 0.54596(19) 0.0323(10) Uani 1 1 d . . . . .
H69 H 0.667205 0.384360 0.526554 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3086(3) 0.5365(3) 0.58659(18) 0.0300(10) Uani 1 1 d . . . . .
H19 H 0.367990 0.527862 0.565197 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5428(4) 0.3117(3) 0.85640(17) 0.0291(9) Uani 1 1 d . . . . .
H52 H 0.561841 0.291332 0.821953 0.035 Uiso 1 1 calc R U . . .
C61 C 0.2457(3) 0.2623(2) 0.54784(16) 0.0240(8) Uani 1 1 d . . . . .
H61 H 0.279021 0.302414 0.532175 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2890(4) 0.5998(3) 0.90961(19) 0.0341(11) Uani 1 1 d . . . . .
H35 H 0.335435 0.636696 0.920912 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1997(4) 0.6158(3) 0.87859(18) 0.0324(10) Uani 1 1 d . . . . .
H34 H 0.184725 0.664003 0.869181 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2892(4) 0.6045(3) 0.60587(19) 0.0312(10) Uani 1 1 d . . . . .
H20 H 0.335043 0.642501 0.597959 0.037 Uiso 1 1 calc R U . . .
C48 C 0.2627(4) 0.0730(3) 0.94809(18) 0.0336(11) Uani 1 1 d . . . . .
H48 H 0.239455 0.034225 0.969850 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2019(4) 0.6168(2) 0.63692(19) 0.0308(10) Uani 1 1 d . . . . .
H21 H 0.187890 0.663463 0.650108 0.037 Uiso 1 1 calc R U . . .
C29 C -0.1462(4) 0.3544(3) 0.96794(17) 0.0320(10) Uani 1 1 d . . . . .
H29 H -0.198813 0.337257 0.991265 0.038 Uiso 1 1 calc R U . . .
C54 C 0.5837(4) 0.3878(3) 0.9349(2) 0.0361(11) Uani 1 1 d . . . . .
H54 H 0.629796 0.419622 0.953869 0.043 Uiso 1 1 calc R U . . .
C28 C -0.1140(3) 0.4245(3) 0.97160(16) 0.0268(9) Uani 1 1 d . . . . .
H28 H -0.143691 0.455570 0.998006 0.032 Uiso 1 1 calc R U . . .
C70 C 0.5620(4) 0.4081(3) 0.58453(18) 0.0324(10) Uani 1 1 d . . . . .
H70 H 0.585680 0.455294 0.591492 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3098(4) 0.5299(3) 0.92395(19) 0.0337(10) Uani 1 1 d . . . . .
H36 H 0.370661 0.518566 0.945316 0.040 Uiso 1 1 calc R U . . .
C15 C -0.0966(3) 0.4120(2) 0.51747(17) 0.0265(9) Uani 1 1 d . . . . .
H15 H -0.126500 0.441098 0.488892 0.032 Uiso 1 1 calc R U . . .
C14 C -0.1212(4) 0.3410(3) 0.51991(18) 0.0311(10) Uani 1 1 d . . . . .
H14 H -0.168520 0.321256 0.493078 0.037 Uiso 1 1 calc R U . . .
C63 C 0.1214(4) 0.1669(3) 0.53868(19) 0.0327(10) Uani 1 1 d . . . . .
H63 H 0.071137 0.141334 0.517040 0.039 Uiso 1 1 calc R U . . .
C13 C -0.0779(4) 0.2979(3) 0.5610(2) 0.0324(10) Uani 1 1 d . . . . .
H13 H -0.095469 0.248822 0.562566 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4955(4) 0.0242(2) 0.67755(18) 0.0319(10) Uani 1 1 d . . . . .
H58A H 0.477749 0.049189 0.642740 0.048 Uiso 1 1 calc R U . . .
H58B H 0.432550 0.004590 0.693350 0.048 Uiso 1 1 calc R U . . .
H58C H 0.543782 -0.014728 0.670005 0.048 Uiso 1 1 calc R U . . .
C64 C 0.1459(4) 0.1462(3) 0.5930(2) 0.0343(10) Uani 1 1 d . . . . .
H64 H 0.111366 0.106674 0.608748 0.041 Uiso 1 1 calc R U . . .
C30 C -0.1014(4) 0.3095(3) 0.93029(18) 0.0368(11) Uani 1 1 d . . . . .
H30 H -0.122571 0.261021 0.928196 0.044 Uiso 1 1 calc R U . . .
C49 C 0.1946(4) 0.1072(3) 0.91135(19) 0.0353(11) Uani 1 1 d . . . . .
H49 H 0.124576 0.092064 0.908050 0.042 Uiso 1 1 calc R U . . .
C62 C 0.1714(4) 0.2254(3) 0.51634(18) 0.0300(10) Uani 1 1 d . . . . .
H62 H 0.154601 0.240221 0.479339 0.036 Uiso 1 1 calc R U . . .
C24 C -0.3056(4) 0.4850(3) 0.7070(2) 0.0368(11) Uani 1 1 d . . . . .
H24A H -0.279350 0.477447 0.669625 0.055 Uiso 1 1 calc R U . . .
H24B H -0.369689 0.512822 0.704429 0.055 Uiso 1 1 calc R U . . .
H24C H -0.319435 0.438772 0.724321 0.055 Uiso 1 1 calc R U . . .
C53 C 0.6113(4) 0.3562(3) 0.8852(2) 0.0353(11) Uani 1 1 d . . . . .
H53 H 0.677692 0.365291 0.870746 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8040(4) 0.2915(3) 0.7144(2) 0.0372(11) Uani 1 1 d . . . . .
H72A H 0.850801 0.251133 0.706465 0.045 Uiso 1 1 calc R U . . .
H72B H 0.830112 0.334158 0.695020 0.045 Uiso 1 1 calc R U . . .
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_
_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 Cl1 176.77(11) . . ?
C3 N2 C38 124.9(3) . . ?
C1 N2 C3 111.5(3) . . ?
C1 N2 C38 123.4(3) . . ?
C2 N1 C4 124.7(3) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C4 123.4(3) . . ?
C6 C7 C23 120.5(3) . . ?
C8 C7 C23 121.4(3) . . ?
C8 C7 C6 118.1(3) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C11 C10 H10 106.1 . . ?
C11 C10 C17 115.8(3) . . ?
C17 C10 H10 106.1 . . ?
C5 C10 H10 106.1 . . ?
C5 C10 C11 111.1(3) . . ?
C5 C10 C17 110.9(3) . . ?
N2 C1 Cu1 128.1(3) . . ?
N1 C1 Cu1 128.5(3) . . ?
N1 C1 N2 103.4(3) . . ?
C38 C39 C44 120.5(3) . . ?
C40 C39 C38 117.8(3) . . ?
C40 C39 C44 121.7(3) . . ?
C16 C11 C10 123.4(4) . . ?
C16 C11 C12 118.9(4) . . ?
C12 C11 C10 117.7(3) . . ?
C18 C17 C10 118.7(4) . . ?
C22 C17 C10 122.9(3) . . ?
C22 C17 C18 118.2(4) . . ?
C39 C38 N2 119.3(3) . . ?
C43 C38 N2 118.6(3) . . ?
C43 C38 C39 122.1(3) . . ?
C26 C25 H25 106.2 . . ?
C26 C25 C9 110.0(3) . . ?
C32 C25 H25 106.2 . . ?
C32 C25 C26 115.0(3) . . ?
C32 C25 C9 112.6(3) . . ?
C9 C25 H25 106.2 . . ?
C7 C23 H23A 108.8 . . ?
C7 C23 H23B 108.8 . . ?
C7 C23 C24 113.9(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C27 C26 C25 123.0(4) . . ?
C27 C26 C31 119.0(4) . . ?
C31 C26 C25 117.8(4) . . ?
C37 C32 C25 118.8(4) . . ?
C33 C32 C25 122.5(4) . . ?
C33 C32 C37 118.7(4) . . ?
C6 C5 C10 122.1(3) . . ?
C6 C5 C4 117.7(3) . . ?
C4 C5 C10 120.0(3) . . ?
C66 C59 H59 106.4 . . ?
C66 C59 C60 113.7(3) . . ?
C43 C59 H59 106.4 . . ?
C43 C59 C66 111.2(3) . . ?
C43 C59 C60 112.2(3) . . ?
C60 C59 H59 106.4 . . ?
C8 C9 C25 122.7(3) . . ?
C8 C9 C4 117.4(3) . . ?
C4 C9 C25 119.9(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
C67 C66 C59 122.7(4) . . ?
C71 C66 C59 119.3(4) . . ?
C71 C66 C67 118.0(4) . . ?
C56 C51 C44 117.9(4) . . ?
C52 C51 C44 123.5(4) . . ?
C52 C51 C56 118.5(4) . . ?
C40 C41 C57 122.0(3) . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 C57 119.2(3) . . ?
C50 C45 C44 118.7(4) . . ?
C46 C45 C44 122.6(4) . . ?
C46 C45 C50 118.8(4) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8 118.8 . . ?
C38 C43 C59 122.4(3) . . ?
C42 C43 C38 117.6(3) . . ?
C42 C43 C59 120.0(3) . . ?
C39 C44 C51 114.0(3) . . ?
C39 C44 H44 105.7 . . ?
C51 C44 H44 105.7 . . ?
C45 C44 C39 112.0(3) . . ?
C45 C44 C51 112.9(3) . . ?
C45 C44 H44 105.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C45 C50 H50 119.8 . . ?
C45 C50 C49 120.3(4) . . ?
C49 C50 H50 119.8 . . ?
C5 C4 N1 118.6(3) . . ?
C9 C4 N1 118.9(3) . . ?
C9 C4 C5 122.4(3) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(4) . . ?
C68 C67 H67 119.5 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 120.9(4) . . ?
C47 C46 H46 119.5 . . ?
C65 C60 C59 121.6(3) . . ?
C65 C60 C61 118.4(4) . . ?
C61 C60 C59 119.9(4) . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C60 C65 H65 119.7 . . ?
C60 C65 C64 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.5(4) . . ?
C69 C68 H68 120.2 . . ?
C41 C57 H57A 108.9 . . ?
C41 C57 H57B 108.9 . . ?
C41 C57 C58 113.3(4) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C32 C37 H37 119.5 . . ?
C32 C37 C36 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C66 C71 H71 119.3 . . ?
C70 C71 C66 121.3(4) . . ?
C70 C71 H71 119.3 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 120.9(4) . . ?
C55 C56 H56 119.5 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.5(4) . . ?
C70 C69 H69 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(4) . . ?
C53 C52 H52 119.8 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.9(4) . . ?
C62 C61 H61 119.6 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.5(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.6 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 119.9(4) . . ?
C49 C48 H48 120.0 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.5(4) . . ?
C55 C54 H54 120.4 . . ?
C55 C54 C53 119.2(4) . . ?
C53 C54 H54 120.4 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C71 C70 H70 120.1 . . ?
C69 C70 C71 119.7(4) . . ?
C69 C70 H70 120.1 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C64 C63 H63 120.4 . . ?
C64 C63 C62 119.2(4) . . ?
C62 C63 H63 120.4 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.5(4) . . ?
C63 C64 H64 119.7 . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(4) . . ?
C63 C62 H62 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C52 C53 C54 120.5(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
Cl3 C72 Cl2 110.7(3) . . ?
Cl3 C72 H72A 109.5 . . ?
Cl3 C72 H72B 109.5 . . ?
Cl2 C72 H72A 109.5 . . ?
Cl2 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
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 Cl1 2.0880(11) . ?
Cu1 C1 1.868(4) . ?
Cl3 C72 1.749(5) . ?
Cl2 C72 1.764(5) . ?
N2 C3 1.384(5) . ?
N2 C1 1.362(4) . ?
N2 C38 1.429(5) . ?
N1 C2 1.384(5) . ?
N1 C1 1.361(5) . ?
N1 C4 1.440(4) . ?
C7 C23 1.510(5) . ?
C7 C6 1.397(5) . ?
C7 C8 1.392(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(5) . ?
C3 H3 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.524(5) . ?
C10 C17 1.527(5) . ?
C10 C5 1.522(5) . ?
C39 C38 1.404(5) . ?
C39 C40 1.395(5) . ?
C39 C44 1.528(5) . ?
C11 C16 1.385(5) . ?
C11 C12 1.395(6) . ?
C17 C18 1.400(5) . ?
C17 C22 1.392(6) . ?
C38 C43 1.403(5) . ?
C25 H25 1.0000 . ?
C25 C26 1.524(5) . ?
C25 C32 1.515(6) . ?
C25 C9 1.527(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(6) . ?
C26 C27 1.387(6) . ?
C26 C31 1.390(6) . ?
C32 C37 1.395(6) . ?
C32 C33 1.393(6) . ?
C5 C6 1.394(5) . ?
C5 C4 1.401(5) . ?
C59 H59 1.0000 . ?
C59 C66 1.523(5) . ?
C59 C43 1.521(5) . ?
C59 C60 1.532(5) . ?
C9 C8 1.390(5) . ?
C9 C4 1.395(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C6 H6 0.9500 . ?
C66 C67 1.400(6) . ?
C66 C71 1.397(6) . ?
C51 C44 1.534(6) . ?
C51 C56 1.393(6) . ?
C51 C52 1.386(6) . ?
C41 C40 1.395(5) . ?
C41 C42 1.387(5) . ?
C41 C57 1.510(5) . ?
C45 C44 1.523(5) . ?
C45 C50 1.394(6) . ?
C45 C46 1.390(6) . ?
C40 H40 0.9500 . ?
C8 H8 0.9500 . ?
C43 C42 1.392(5) . ?
C44 H44 1.0000 . ?
C27 H27 0.9500 . ?
C27 C28 1.396(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.403(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.397(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(6) . ?
C60 C65 1.395(6) . ?
C60 C61 1.398(5) . ?
C42 H42 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.407(6) . ?
C65 H65 0.9500 . ?
C65 C64 1.395(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.532(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.396(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(7) . ?
C71 H71 0.9500 . ?
C71 C70 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.381(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.376(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.387(7) . ?
C35 C36 1.380(8) . ?
C34 H34 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(8) . ?
C21 H21 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.382(7) . ?
C29 C30 1.376(7) . ?
C54 H54 0.9500 . ?
C54 C53 1.389(7) . ?
C28 H28 0.9500 . ?
C70 H70 0.9500 . ?
C36 H36 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.370(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(6) . ?
C63 C62 1.389(7) . ?
C13 H13 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C64 H64 0.9500 . ?
C30 H30 0.9500 . ?
C49 H49 0.9500 . ?
C62 H62 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C53 H53 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
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
N2 C38 C43 C59 -4.4(5) . . . . ?
N2 C38 C43 C42 177.8(3) . . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
C2 N1 C1 Cu1 178.4(3) . . . . ?
C2 N1 C1 N2 0.4(4) . . . . ?
C2 N1 C4 C5 91.7(4) . . . . ?
C2 N1 C4 C9 -87.8(4) . . . . ?
C3 N2 C1 Cu1 -178.5(3) . . . . ?
C3 N2 C1 N1 -0.5(4) . . . . ?
C3 N2 C38 C39 94.0(4) . . . . ?
C3 N2 C38 C43 -85.4(4) . . . . ?
C10 C11 C16 C15 -177.1(4) . . . . ?
C10 C11 C12 C13 176.5(4) . . . . ?
C10 C17 C18 C19 -175.4(4) . . . . ?
C10 C17 C22 C21 175.3(4) . . . . ?
C10 C5 C6 C7 -175.7(4) . . . . ?
C10 C5 C4 N1 -1.9(5) . . . . ?
C10 C5 C4 C9 177.6(3) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C1 N2 C38 C39 -91.2(4) . . . . ?
C1 N2 C38 C43 89.4(4) . . . . ?
C1 N1 C2 C3 -0.2(4) . . . . ?
C1 N1 C4 C5 -83.5(4) . . . . ?
C1 N1 C4 C9 97.0(4) . . . . ?
C39 C38 C43 C59 176.1(3) . . . . ?
C39 C38 C43 C42 -1.7(5) . . . . ?
C11 C10 C17 C18 -77.5(4) . . . . ?
C11 C10 C17 C22 106.5(4) . . . . ?
C11 C10 C5 C6 -39.3(5) . . . . ?
C11 C10 C5 C4 144.3(3) . . . . ?
C11 C16 C15 C14 -0.2(6) . . . . ?
C11 C12 C13 C14 1.5(7) . . . . ?
C17 C10 C11 C16 -30.3(5) . . . . ?
C17 C10 C11 C12 151.2(4) . . . . ?
C17 C10 C5 C6 91.0(4) . . . . ?
C17 C10 C5 C4 -85.4(4) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C17 C22 C21 C20 0.2(7) . . . . ?
C38 N2 C3 C2 175.7(3) . . . . ?
C38 N2 C1 Cu1 6.1(5) . . . . ?
C38 N2 C1 N1 -175.9(3) . . . . ?
C38 C39 C40 C41 0.7(6) . . . . ?
C38 C39 C44 C51 -92.6(4) . . . . ?
C38 C39 C44 C45 137.8(4) . . . . ?
C38 C43 C42 C41 1.4(6) . . . . ?
C25 C26 C27 C28 175.4(4) . . . . ?
C25 C26 C31 C30 -175.5(4) . . . . ?
C25 C32 C37 C36 177.2(4) . . . . ?
C25 C32 C33 C34 -177.9(4) . . . . ?
C25 C9 C8 C7 179.1(4) . . . . ?
C25 C9 C4 N1 -1.1(5) . . . . ?
C25 C9 C4 C5 179.4(3) . . . . ?
C23 C7 C6 C5 176.6(4) . . . . ?
C23 C7 C8 C9 -176.9(4) . . . . ?
C26 C25 C32 C37 83.9(4) . . . . ?
C26 C25 C32 C33 -98.1(4) . . . . ?
C26 C25 C9 C8 36.5(5) . . . . ?
C26 C25 C9 C4 -144.2(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C26 C31 C30 C29 0.1(7) . . . . ?
C32 C25 C26 C27 31.7(5) . . . . ?
C32 C25 C26 C31 -152.2(4) . . . . ?
C32 C25 C9 C8 -93.1(4) . . . . ?
C32 C25 C9 C4 86.2(4) . . . . ?
C32 C37 C36 C35 0.7(7) . . . . ?
C32 C33 C34 C35 0.8(7) . . . . ?
C5 C10 C11 C16 97.3(4) . . . . ?
C5 C10 C11 C12 -81.2(4) . . . . ?
C5 C10 C17 C18 154.7(3) . . . . ?
C5 C10 C17 C22 -21.3(5) . . . . ?
C59 C66 C67 C68 -177.4(4) . . . . ?
C59 C66 C71 C70 178.6(4) . . . . ?
C59 C43 C42 C41 -176.4(4) . . . . ?
C59 C60 C65 C64 177.5(4) . . . . ?
C59 C60 C61 C62 -177.8(4) . . . . ?
C9 C25 C26 C27 -96.6(4) . . . . ?
C9 C25 C26 C31 79.5(4) . . . . ?
C9 C25 C32 C37 -149.1(4) . . . . ?
C9 C25 C32 C33 28.9(5) . . . . ?
C18 C17 C22 C21 -0.7(6) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C6 C7 C23 C24 54.3(5) . . . . ?
C6 C7 C8 C9 1.9(6) . . . . ?
C6 C5 C4 N1 -178.5(3) . . . . ?
C6 C5 C4 C9 1.0(6) . . . . ?
C66 C59 C43 C38 120.7(4) . . . . ?
C66 C59 C43 C42 -61.6(5) . . . . ?
C66 C59 C60 C65 145.2(4) . . . . ?
C66 C59 C60 C61 -38.5(5) . . . . ?
C66 C67 C68 C69 -1.6(6) . . . . ?
C66 C71 C70 C69 -0.8(6) . . . . ?
C51 C56 C55 C54 -0.7(7) . . . . ?
C51 C52 C53 C54 -1.6(8) . . . . ?
C45 C50 C49 C48 0.3(7) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C40 C39 C38 N2 -178.8(3) . . . . ?
C40 C39 C38 C43 0.6(6) . . . . ?
C40 C39 C44 C51 87.7(4) . . . . ?
C40 C39 C44 C45 -42.0(5) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
C40 C41 C57 C58 125.3(4) . . . . ?
C8 C7 C23 C24 -126.9(4) . . . . ?
C8 C7 C6 C5 -2.2(6) . . . . ?
C8 C9 C4 N1 178.2(3) . . . . ?
C8 C9 C4 C5 -1.3(6) . . . . ?
C43 C59 C66 C67 85.9(4) . . . . ?
C43 C59 C66 C71 -92.8(4) . . . . ?
C43 C59 C60 C65 17.9(5) . . . . ?
C43 C59 C60 C61 -165.8(3) . . . . ?
C44 C39 C38 N2 1.4(5) . . . . ?
C44 C39 C38 C43 -179.2(3) . . . . ?
C44 C39 C40 C41 -179.5(4) . . . . ?
C44 C51 C56 C55 -177.6(4) . . . . ?
C44 C51 C52 C53 178.7(4) . . . . ?
C44 C45 C50 C49 -179.6(4) . . . . ?
C44 C45 C46 C47 179.5(4) . . . . ?
C27 C26 C31 C30 0.8(6) . . . . ?
C50 C45 C44 C39 -85.2(4) . . . . ?
C50 C45 C44 C51 144.5(4) . . . . ?
C50 C45 C46 C47 0.8(6) . . . . ?
C4 N1 C2 C3 -175.8(3) . . . . ?
C4 N1 C1 Cu1 -5.9(5) . . . . ?
C4 N1 C1 N2 176.1(3) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C4 C9 C8 C7 -0.2(6) . . . . ?
C67 C66 C71 C70 -0.1(6) . . . . ?
C67 C68 C69 C70 0.6(7) . . . . ?
C46 C45 C44 C39 96.0(4) . . . . ?
C46 C45 C44 C51 -34.2(5) . . . . ?
C46 C45 C50 C49 -0.8(6) . . . . ?
C46 C47 C48 C49 -0.4(7) . . . . ?
C60 C59 C66 C67 -41.9(5) . . . . ?
C60 C59 C66 C71 139.4(4) . . . . ?
C60 C59 C43 C38 -110.7(4) . . . . ?
C60 C59 C43 C42 67.1(4) . . . . ?
C60 C65 C64 C63 0.0(8) . . . . ?
C60 C61 C62 C63 0.4(7) . . . . ?
C42 C41 C40 C39 -1.0(6) . . . . ?
C42 C41 C57 C58 -54.3(5) . . . . ?
C16 C11 C12 C13 -2.1(6) . . . . ?
C16 C15 C14 C13 -0.4(7) . . . . ?
C65 C60 C61 C62 -1.3(6) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C68 C69 C70 C71 0.5(7) . . . . ?
C57 C41 C40 C39 179.4(4) . . . . ?
C57 C41 C42 C43 179.5(4) . . . . ?
C22 C17 C18 C19 0.8(6) . . . . ?
C12 C11 C16 C15 1.4(6) . . . . ?
C37 C32 C33 C34 0.1(6) . . . . ?
C31 C26 C27 C28 -0.7(6) . . . . ?
C71 C66 C67 C68 1.3(6) . . . . ?
C33 C32 C37 C36 -0.8(6) . . . . ?
C56 C51 C44 C39 173.4(3) . . . . ?
C56 C51 C44 C45 -57.4(5) . . . . ?
C56 C51 C52 C53 -0.2(7) . . . . ?
C56 C55 C54 C53 -1.1(7) . . . . ?
C55 C54 C53 C52 2.2(8) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C52 C51 C44 C39 -5.5(5) . . . . ?
C52 C51 C44 C45 123.7(4) . . . . ?
C52 C51 C56 C55 1.3(6) . . . . ?
C61 C60 C65 C64 1.1(7) . . . . ?
C34 C35 C36 C37 0.3(7) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C36 C35 C34 C33 -1.0(7) . . . . ?
C15 C14 C13 C12 -0.3(7) . . . . ?
C64 C63 C62 C61 0.7(7) . . . . ?
C30 C29 C28 C27 1.2(7) . . . . ?
C62 C63 C64 C65 -0.9(8) . . . . ?
