#------------------------------------------------------------------------------
#$Date: 2021-07-31 04:49:09 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564273.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_1564273
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         'C82 H68 Cu N3'
_chemical_formula_sum            'C82 H68 Cu N3'
_chemical_formula_weight         1158.93
_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             2020-09-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-14 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.211(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.7289(15)
_cell_length_b                   14.9712(8)
_cell_length_c                   17.0546(9)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.314
_cell_measurement_theta_min      2.273
_cell_volume                     6863.3(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_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 0.997
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            192183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.866
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  .9583
_exptl_absorpt_correction_T_min  .8767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         17118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1143
_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)+(0.0528P)²+51.7617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15489
_reflns_number_total             17118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01911b3.cif
_cod_data_source_block           jdebt10_a
_cod_database_code               1564273
_shelx_shelxl_version_number     2014/7
_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   0.954
_shelx_estimated_absorpt_t_min   0.935
_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), C24(H24), C43(H43), C57(H57)
2.b Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C78(H78), C79(H79),
 C80(H80), C81(H81), C82(H82)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.71694(2) 0.46529(4) 0.74676(3) 0.01902(14) Uani 1 1 d . . . . .
N1 N 0.75052(13) 0.5215(2) 0.6090(2) 0.0157(7) Uani 1 1 d . . . . .
N2 N 0.72237(14) 0.3892(3) 0.5891(2) 0.0185(7) Uani 1 1 d . . . . .
N3 N 0.70354(16) 0.4784(3) 0.8468(2) 0.0221(8) Uani 1 1 d . . . . .
C1 C 0.73041(16) 0.4554(3) 0.6446(3) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.75479(17) 0.4983(3) 0.5323(3) 0.0216(9) Uani 1 1 d . . . . .
H2 H 0.7676 0.5338 0.4959 0.026 Uiso 1 1 calc R U . . .
C3 C 0.73675(17) 0.4142(3) 0.5204(3) 0.0200(9) Uani 1 1 d . . . . .
H3 H 0.7344 0.3789 0.4733 0.024 Uiso 1 1 calc R U . . .
C4 C 0.76266(17) 0.6084(3) 0.6469(3) 0.0195(8) Uani 1 1 d . . . . .
C5 C 0.81206(17) 0.6257(3) 0.6901(3) 0.0209(9) Uani 1 1 d . . . . .
C6 C 0.82135(18) 0.7073(3) 0.7299(3) 0.0230(9) Uani 1 1 d . . . . .
H6 H 0.8542 0.7208 0.7596 0.028 Uiso 1 1 calc R U . . .
C7 C 0.78387(18) 0.7697(3) 0.7275(3) 0.0221(9) Uani 1 1 d . . . . .
C8 C 0.73608(17) 0.7514(3) 0.6834(3) 0.0197(9) Uani 1 1 d . . . . .
H8 H 0.7106 0.7944 0.6815 0.024 Uiso 1 1 calc R U . . .
C9 C 0.72434(17) 0.6701(3) 0.6412(3) 0.0199(9) Uani 1 1 d . . . . .
C10 C 0.85377(17) 0.5581(3) 0.6921(3) 0.0244(9) Uani 1 1 d . . . . .
H10 H 0.8384 0.4974 0.6901 0.029 Uiso 1 1 calc R U . . .
C11 C 0.87579(18) 0.5649(4) 0.6186(3) 0.0281(10) Uani 1 1 d . . . . .
C12 C 0.8632(2) 0.6324(4) 0.5625(3) 0.0364(12) Uani 1 1 d . . . . .
H12 H 0.8401 0.6770 0.5689 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8846(2) 0.6356(5) 0.4953(4) 0.0455(16) Uani 1 1 d . . . . .
H13 H 0.8758 0.6819 0.4563 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9186(3) 0.5701(6) 0.4871(4) 0.0502(18) Uani 1 1 d . . . . .
H14 H 0.9326 0.5710 0.4416 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9320(3) 0.5041(5) 0.5442(4) 0.0479(16) Uani 1 1 d . . . . .
H15 H 0.9558 0.4605 0.5389 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9108(2) 0.5013(4) 0.6093(4) 0.0391(13) Uani 1 1 d . . . . .
H16 H 0.9202 0.4554 0.6486 0.047 Uiso 1 1 calc R U . . .
C17 C 0.89361(18) 0.5635(3) 0.7720(3) 0.0253(10) Uani 1 1 d . . . . .
C18 C 0.9363(2) 0.6148(5) 0.7796(3) 0.0397(14) Uani 1 1 d . . . . .
H18 H 0.9423 0.6443 0.7336 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9705(2) 0.6233(5) 0.8548(4) 0.0444(15) Uani 1 1 d . . . . .
H19 H 0.9993 0.6590 0.8594 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9628(2) 0.5807(5) 0.9217(4) 0.0419(14) Uani 1 1 d . . . . .
H20 H 0.9860 0.5871 0.9726 0.050 Uiso 1 1 calc R U . . .
C21 C 0.9212(2) 0.5286(4) 0.9147(4) 0.0404(13) Uani 1 1 d . . . . .
H21 H 0.9157 0.4984 0.9607 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8868(2) 0.5197(4) 0.8395(4) 0.0332(11) Uani 1 1 d . . . . .
H22 H 0.8583 0.4830 0.8351 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7956(2) 0.8566(4) 0.7739(3) 0.0310(11) Uani 1 1 d . . . . .
H23A H 0.7663 0.8956 0.7608 0.046 Uiso 1 1 calc R U . . .
H23B H 0.8235 0.8862 0.7589 0.046 Uiso 1 1 calc R U . . .
H23C H 0.8044 0.8441 0.8321 0.046 Uiso 1 1 calc R U . . .
C24 C 0.67243(16) 0.6497(3) 0.5905(3) 0.0186(8) Uani 1 1 d . . . . .
H24 H 0.6656 0.5859 0.6014 0.022 Uiso 1 1 calc R U . . .
C25 C 0.63135(16) 0.7043(3) 0.6120(2) 0.0174(8) Uani 1 1 d . . . . .
C26 C 0.60606(18) 0.6676(3) 0.6662(3) 0.0222(9) Uani 1 1 d . . . . .
H26 H 0.6150 0.6102 0.6887 0.027 Uiso 1 1 calc R U . . .
C27 C 0.56752(19) 0.7154(3) 0.6872(3) 0.0262(10) Uani 1 1 d . . . . .
H27 H 0.5508 0.6901 0.7244 0.031 Uiso 1 1 calc R U . . .
C28 C 0.55375(18) 0.7977(4) 0.6549(3) 0.0253(10) Uani 1 1 d . . . . .
H28 H 0.5270 0.8289 0.6681 0.030 Uiso 1 1 calc R U . . .
C29 C 0.57936(17) 0.8351(3) 0.6027(3) 0.0214(9) Uani 1 1 d . . . . .
H29 H 0.5707 0.8933 0.5817 0.026 Uiso 1 1 calc R U . . .
C30 C 0.61765(17) 0.7891(3) 0.5805(3) 0.0203(9) Uani 1 1 d . . . . .
H30 H 0.6344 0.8154 0.5438 0.024 Uiso 1 1 calc R U . . .
C31 C 0.67033(16) 0.6557(3) 0.4999(3) 0.0188(8) Uani 1 1 d . . . . .
C32 C 0.63785(17) 0.5991(3) 0.4458(3) 0.0214(9) Uani 1 1 d . . . . .
H32 H 0.6171 0.5589 0.4656 0.026 Uiso 1 1 calc R U . . .
C33 C 0.63564(19) 0.6012(4) 0.3638(3) 0.0254(10) Uani 1 1 d . . . . .
H33 H 0.6140 0.5615 0.3283 0.030 Uiso 1 1 calc R U . . .
C34 C 0.66457(18) 0.6602(3) 0.3330(3) 0.0247(10) Uani 1 1 d . . . . .
H34 H 0.6628 0.6613 0.2767 0.030 Uiso 1 1 calc R U . . .
C35 C 0.69605(19) 0.7177(3) 0.3850(3) 0.0260(10) Uani 1 1 d . . . . .
H35 H 0.7155 0.7594 0.3640 0.031 Uiso 1 1 calc R U . . .
C36 C 0.69956(17) 0.7151(3) 0.4681(3) 0.0207(9) Uani 1 1 d . . . . .
H36 H 0.7220 0.7539 0.5033 0.025 Uiso 1 1 calc R U . . .
C37 C 0.70111(17) 0.3036(3) 0.5996(3) 0.0184(8) Uani 1 1 d . . . . .
C38 C 0.65037(17) 0.2887(3) 0.5646(3) 0.0198(8) Uani 1 1 d . . . . .
C39 C 0.63095(19) 0.2043(3) 0.5719(3) 0.0232(9) Uani 1 1 d . . . . .
H39 H 0.5968 0.1931 0.5475 0.028 Uiso 1 1 calc R U . . .
C40 C 0.66003(19) 0.1360(3) 0.6139(3) 0.0242(9) Uani 1 1 d . . . . .
C41 C 0.7097(2) 0.1537(3) 0.6500(3) 0.0247(10) Uani 1 1 d . . . . .
H41 H 0.7296 0.1081 0.6807 0.030 Uiso 1 1 calc R U . . .
C42 C 0.73145(18) 0.2364(3) 0.6426(3) 0.0218(9) Uani 1 1 d . . . . .
C43 C 0.61600(17) 0.3633(3) 0.5216(3) 0.0193(8) Uani 1 1 d . . . . .
H43 H 0.6350 0.4204 0.5345 0.023 Uiso 1 1 calc R U . . .
C44 C 0.57238(18) 0.3689(3) 0.5613(3) 0.0218(9) Uani 1 1 d . . . . .
C45 C 0.57944(18) 0.4143(4) 0.6345(3) 0.0280(10) Uani 1 1 d . . . . .
H45 H 0.6098 0.4449 0.6559 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5424(2) 0.4152(4) 0.6767(3) 0.0355(12) Uani 1 1 d . . . . .
H46 H 0.5481 0.4443 0.7276 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4975(2) 0.3736(4) 0.6446(3) 0.0352(12) Uani 1 1 d . . . . .
H47 H 0.4721 0.3753 0.6732 0.042 Uiso 1 1 calc R U . . .
C48 C 0.4892(2) 0.3300(4) 0.5719(3) 0.0318(11) Uani 1 1 d . . . . .
H48 H 0.4582 0.3016 0.5500 0.038 Uiso 1 1 calc R U . . .
C49 C 0.52668(19) 0.3274(3) 0.5301(3) 0.0266(10) Uani 1 1 d . . . . .
H49 H 0.5209 0.2970 0.4798 0.032 Uiso 1 1 calc R U . . .
C50 C 0.60151(18) 0.3552(3) 0.4296(3) 0.0213(9) Uani 1 1 d . . . . .
C51 C 0.56172(18) 0.4040(3) 0.3840(3) 0.0249(10) Uani 1 1 d . . . . .
H51 H 0.5430 0.4412 0.4106 0.030 Uiso 1 1 calc R U . . .
C52 C 0.5489(2) 0.3991(4) 0.3001(3) 0.0288(11) Uani 1 1 d . . . . .
H52 H 0.5213 0.4321 0.2698 0.035 Uiso 1 1 calc R U . . .
C53 C 0.5764(2) 0.3463(4) 0.2609(3) 0.0333(12) Uani 1 1 d . . . . .
H53 H 0.5675 0.3424 0.2035 0.040 Uiso 1 1 calc R U . . .
C54 C 0.6169(2) 0.2993(4) 0.3047(3) 0.0328(12) Uani 1 1 d . . . . .
H54 H 0.6363 0.2642 0.2776 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6292(2) 0.3035(3) 0.3893(3) 0.0287(10) Uani 1 1 d . . . . .
H55 H 0.6569 0.2705 0.4194 0.034 Uiso 1 1 calc R U . . .
C56 C 0.6383(2) 0.0455(3) 0.6223(3) 0.0314(11) Uani 1 1 d . . . . .
H56A H 0.6494 0.0254 0.6786 0.047 Uiso 1 1 calc R U . . .
H56B H 0.6495 0.0029 0.5868 0.047 Uiso 1 1 calc R U . . .
H56C H 0.6019 0.0492 0.6071 0.047 Uiso 1 1 calc R U . . .
C57 C 0.78647(18) 0.2516(3) 0.6816(3) 0.0245(9) Uani 1 1 d . . . . .
H57 H 0.7911 0.3170 0.6930 0.029 Uiso 1 1 calc R U . . .
C58 C 0.80153(19) 0.2026(4) 0.7629(3) 0.0286(10) Uani 1 1 d . . . . .
C59 C 0.8250(2) 0.1198(4) 0.7714(3) 0.0319(11) Uani 1 1 d . . . . .
H59 H 0.8324 0.0921 0.7256 0.038 Uiso 1 1 calc R U . . .
C60 C 0.8379(2) 0.0772(4) 0.8462(3) 0.0357(12) Uani 1 1 d . . . . .
H60 H 0.8536 0.0204 0.8516 0.043 Uiso 1 1 calc R U . . .
C61 C 0.8274(2) 0.1189(4) 0.9121(3) 0.0357(12) Uani 1 1 d . . . . .
H61 H 0.8371 0.0910 0.9636 0.043 Uiso 1 1 calc R U . . .
C62 C 0.8035(2) 0.1993(4) 0.9053(3) 0.0338(12) Uani 1 1 d . . . . .
H62 H 0.7954 0.2257 0.9511 0.041 Uiso 1 1 calc R U . . .
C63 C 0.79081(19) 0.2425(4) 0.8300(3) 0.0295(11) Uani 1 1 d . . . . .
H63 H 0.7749 0.2992 0.8250 0.035 Uiso 1 1 calc R U . . .
C64 C 0.81928(19) 0.2261(3) 0.6257(3) 0.0265(10) Uani 1 1 d . . . . .
C65 C 0.8112(2) 0.1504(4) 0.5770(3) 0.0308(11) Uani 1 1 d . . . . .
H65 H 0.7819 0.1162 0.5733 0.037 Uiso 1 1 calc R U . . .
C66 C 0.8451(2) 0.1238(4) 0.5338(4) 0.0367(12) Uani 1 1 d . . . . .
H66 H 0.8390 0.0715 0.5012 0.044 Uiso 1 1 calc R U . . .
C67 C 0.8878(2) 0.1737(4) 0.5381(4) 0.0360(12) Uani 1 1 d . . . . .
H67 H 0.9115 0.1552 0.5095 0.043 Uiso 1 1 calc R U . . .
C68 C 0.8956(2) 0.2508(4) 0.5846(4) 0.0364(12) Uani 1 1 d . . . . .
H68 H 0.9243 0.2862 0.5863 0.044 Uiso 1 1 calc R U . . .
C69 C 0.8618(2) 0.2769(4) 0.6290(3) 0.0310(11) Uani 1 1 d . . . . .
H69 H 0.8679 0.3293 0.6613 0.037 Uiso 1 1 calc R U . . .
C70 C 0.73424(17) 0.5233(3) 0.9098(3) 0.0208(9) Uani 1 1 d . . . . .
C71 C 0.7280(2) 0.5251(3) 0.9897(3) 0.0261(10) Uani 1 1 d . . . . .
H71 H 0.7007 0.4943 1.0017 0.031 Uiso 1 1 calc R U . . .
C72 C 0.7612(2) 0.5711(4) 1.0513(3) 0.0334(12) Uani 1 1 d . . . . .
H72 H 0.7569 0.5687 1.1048 0.040 Uiso 1 1 calc R U . . .
C73 C 0.8003(2) 0.6203(4) 1.0362(4) 0.0392(14) Uani 1 1 d . . . . .
H73 H 0.8223 0.6523 1.0783 0.047 Uiso 1 1 calc R U . . .
C74 C 0.8066(2) 0.6216(4) 0.9574(4) 0.0385(13) Uani 1 1 d . . . . .
H74 H 0.8331 0.6548 0.9454 0.046 Uiso 1 1 calc R U . . .
C75 C 0.7742(2) 0.5744(3) 0.8968(3) 0.0296(11) Uani 1 1 d . . . . .
H75 H 0.7791 0.5767 0.8437 0.035 Uiso 1 1 calc R U . . .
C76 C 0.66262(18) 0.4282(3) 0.8655(3) 0.0230(9) Uani 1 1 d . . . . .
H76A H 0.6761 0.3921 0.9146 0.028 Uiso 1 1 calc R U . . .
H76B H 0.6496 0.3861 0.8205 0.028 Uiso 1 1 calc R U . . .
C77 C 0.61927(18) 0.4829(3) 0.8794(3) 0.0197(9) Uani 1 1 d . . . . .
C78 C 0.57996(19) 0.4398(4) 0.9005(3) 0.0266(10) Uani 1 1 d . . . . .
H78 H 0.5807 0.3767 0.9062 0.032 Uiso 1 1 calc R U . . .
C79 C 0.53950(19) 0.4875(4) 0.9133(3) 0.0312(11) Uani 1 1 d . . . . .
H79 H 0.5129 0.4574 0.9279 0.037 Uiso 1 1 calc R U . . .
C80 C 0.5386(2) 0.5807(4) 0.9043(3) 0.0351(13) Uani 1 1 d . . . . .
H80 H 0.5113 0.6140 0.9133 0.042 Uiso 1 1 calc R U . . .
C81 C 0.5767(2) 0.6237(4) 0.8828(3) 0.0310(11) Uani 1 1 d . . . . .
H81 H 0.5758 0.6868 0.8764 0.037 Uiso 1 1 calc R U . . .
C82 C 0.6173(2) 0.5747(3) 0.8701(3) 0.0265(10) Uani 1 1 d . . . . .
H82 H 0.6437 0.6049 0.8550 0.032 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'
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 1.00 3.00 0.0830
3.00 -1.00 -3.00 0.0980
-1.00 0.00 3.00 0.0510
1.00 0.00 -3.00 0.0780
2.00 -1.00 1.00 0.0850
-2.00 1.00 -1.00 0.0900
1.00 -1.00 2.00 0.0620
-1.00 1.00 -2.00 0.0830
2.00 0.00 -3.00 0.0910
-1.00 2.00 -3.00 0.0910
-2.00 3.00 -3.00 0.0890
-1.00 3.00 -3.00 0.0940
2.00 0.00 -1.00 0.1120
-3.00 -2.00 3.00 0.0560
3.00 2.00 -3.00 0.0920
1.00 -3.00 2.00 0.0690
2.00 3.00 -3.00 0.1090
3.00 2.00 -2.00 0.0970
-3.00 -3.00 2.00 0.0610
-3.00 -2.00 0.00 0.0650
-1.00 1.00 0.00 0.0820
-1.00 -3.00 -3.00 0.0550
0.00 0.00 1.00 0.0130
0.00 0.00 -1.00 0.0580
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
N3 Cu1 C1 178.40(19) . . ?
C1 N1 C2 112.4(4) . . ?
C1 N1 C4 122.0(4) . . ?
C2 N1 C4 125.4(4) . . ?
C1 N2 C3 111.3(4) . . ?
C1 N2 C37 124.7(4) . . ?
C3 N2 C37 124.1(4) . . ?
C70 N3 Cu1 123.3(3) . . ?
C70 N3 C76 116.6(4) . . ?
C76 N3 Cu1 119.5(3) . . ?
N1 C1 Cu1 124.0(3) . . ?
N1 C1 N2 103.8(4) . . ?
N2 C1 Cu1 132.2(3) . . ?
N1 C2 H2 127.4 . . ?
C3 C2 N1 105.1(4) . . ?
C3 C2 H2 127.4 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.4(4) . . ?
C2 C3 H3 126.3 . . ?
C5 C4 N1 119.0(4) . . ?
C9 C4 N1 118.2(4) . . ?
C9 C4 C5 122.7(4) . . ?
C4 C5 C10 121.4(4) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C10 121.4(4) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C23 119.9(4) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 C23 120.5(5) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 117.4(4) . . ?
C4 C9 C24 120.4(4) . . ?
C8 C9 C24 122.2(4) . . ?
C5 C10 H10 106.6 . . ?
C11 C10 C5 112.9(4) . . ?
C11 C10 H10 106.6 . . ?
C11 C10 C17 112.4(4) . . ?
C17 C10 C5 111.1(4) . . ?
C17 C10 H10 106.6 . . ?
C12 C11 C10 122.4(5) . . ?
C12 C11 C16 119.2(5) . . ?
C16 C11 C10 118.4(5) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(7) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(7) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 121.7(5) . . ?
C22 C17 C10 120.1(5) . . ?
C22 C17 C18 118.2(5) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(6) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 121.1(5) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 106.4 . . ?
C9 C24 C25 114.6(4) . . ?
C9 C24 C31 111.0(4) . . ?
C25 C24 H24 106.4 . . ?
C25 C24 C31 111.5(4) . . ?
C31 C24 H24 106.4 . . ?
C26 C25 C24 118.3(4) . . ?
C30 C25 C24 123.1(4) . . ?
C30 C25 C26 118.6(4) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 119.9(4) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C24 119.1(4) . . ?
C36 C31 C24 123.1(4) . . ?
C36 C31 C32 117.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 N2 119.1(4) . . ?
C42 C37 N2 119.6(4) . . ?
C42 C37 C38 121.3(4) . . ?
C37 C38 C43 121.8(4) . . ?
C39 C38 C37 118.4(4) . . ?
C39 C38 C43 119.7(4) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C41 118.3(4) . . ?
C39 C40 C56 121.2(5) . . ?
C41 C40 C56 120.4(4) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(4) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C57 122.0(4) . . ?
C41 C42 C37 117.9(4) . . ?
C41 C42 C57 120.0(4) . . ?
C38 C43 H43 106.6 . . ?
C44 C43 C38 107.1(4) . . ?
C44 C43 H43 106.6 . . ?
C50 C43 C38 114.2(4) . . ?
C50 C43 H43 106.6 . . ?
C50 C43 C44 115.0(4) . . ?
C45 C44 C43 118.2(4) . . ?
C45 C44 C49 118.3(5) . . ?
C49 C44 C43 123.4(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.7(5) . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 120.9(5) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C43 120.4(4) . . ?
C55 C50 C43 121.1(4) . . ?
C55 C50 C51 118.4(4) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.1(5) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(5) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 120.7(5) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 107.4 . . ?
C42 C57 C58 110.1(4) . . ?
C58 C57 H57 107.4 . . ?
C64 C57 C42 112.2(4) . . ?
C64 C57 H57 107.4 . . ?
C64 C57 C58 112.0(4) . . ?
C59 C58 C57 122.5(5) . . ?
C63 C58 C57 118.3(5) . . ?
C63 C58 C59 119.2(5) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.8(5) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 119.2 . . ?
C62 C61 C60 121.7(5) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.4(5) . . ?
C63 C62 H62 120.3 . . ?
C58 C63 C62 120.0(5) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C57 123.2(5) . . ?
C65 C64 C69 118.6(5) . . ?
C69 C64 C57 118.0(5) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.5(5) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.8(5) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.3(5) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.7(5) . . ?
C69 C68 H68 119.6 . . ?
C64 C69 C68 120.0(5) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
N3 C70 C71 124.3(4) . . ?
N3 C70 C75 120.3(4) . . ?
C75 C70 C71 115.4(5) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.3(5) . . ?
C72 C71 H71 119.4 . . ?
C71 C72 H72 119.2 . . ?
C73 C72 C71 121.6(5) . . ?
C73 C72 H72 119.2 . . ?
C72 C73 H73 120.8 . . ?
C72 C73 C74 118.3(5) . . ?
C74 C73 H73 120.8 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 119.9(6) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 118.3 . . ?
C74 C75 C70 123.5(5) . . ?
C74 C75 H75 118.3 . . ?
N3 C76 H76A 108.2 . . ?
N3 C76 H76B 108.2 . . ?
N3 C76 C77 116.4(4) . . ?
H76A C76 H76B 107.3 . . ?
C77 C76 H76A 108.2 . . ?
C77 C76 H76B 108.2 . . ?
C78 C77 C76 119.5(4) . . ?
C82 C77 C76 121.9(4) . . ?
C82 C77 C78 118.7(5) . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.2(5) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 120.5 . . ?
C78 C79 C80 119.1(5) . . ?
C80 C79 H79 120.5 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.4(5) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.8(5) . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 120.9(5) . . ?
C77 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
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 N3 1.843(4) . ?
Cu1 C1 1.876(5) . ?
N1 C1 1.351(6) . ?
N1 C2 1.386(5) . ?
N1 C4 1.456(5) . ?
N2 C1 1.351(6) . ?
N2 C3 1.380(6) . ?
N2 C37 1.440(6) . ?
N3 C70 1.372(6) . ?
N3 C76 1.460(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(6) . ?
C4 C9 1.393(7) . ?
C5 C6 1.390(7) . ?
C5 C10 1.532(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(7) . ?
C7 C8 1.381(6) . ?
C7 C23 1.516(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(6) . ?
C9 C24 1.518(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(7) . ?
C10 C17 1.531(6) . ?
C11 C12 1.377(8) . ?
C11 C16 1.396(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.414(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(7) . ?
C17 C22 1.379(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.520(6) . ?
C24 C31 1.533(6) . ?
C25 C26 1.401(6) . ?
C25 C30 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(6) . ?
C31 C36 1.400(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(6) . ?
C37 C42 1.397(6) . ?
C38 C39 1.390(6) . ?
C38 C43 1.534(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(6) . ?
C40 C41 1.390(7) . ?
C40 C56 1.503(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(7) . ?
C42 C57 1.524(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.527(7) . ?
C43 C50 1.525(6) . ?
C44 C45 1.392(7) . ?
C44 C49 1.394(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(7) . ?
C50 C55 1.386(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.401(7) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.534(7) . ?
C57 C64 1.519(7) . ?
C58 C59 1.391(8) . ?
C58 C63 1.387(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.365(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.403(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(7) . ?
C64 C69 1.393(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.415(6) . ?
C70 C75 1.407(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.397(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.396(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(8) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.520(7) . ?
C77 C78 1.387(7) . ?
C77 C82 1.383(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.403(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.363(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.404(7) . ?
C82 H82 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
Cu1 N3 C70 C71 -171.9(4) . . . . ?
Cu1 N3 C70 C75 10.2(6) . . . . ?
Cu1 N3 C76 C77 -115.0(4) . . . . ?
N1 C2 C3 N2 -0.1(5) . . . . ?
N1 C4 C5 C6 -175.8(4) . . . . ?
N1 C4 C5 C10 4.9(6) . . . . ?
N1 C4 C9 C8 175.4(4) . . . . ?
N1 C4 C9 C24 -5.2(6) . . . . ?
N2 C37 C38 C39 176.9(4) . . . . ?
N2 C37 C38 C43 -5.1(6) . . . . ?
N2 C37 C42 C41 -178.6(4) . . . . ?
N2 C37 C42 C57 2.1(6) . . . . ?
N3 C70 C71 C72 179.0(5) . . . . ?
N3 C70 C75 C74 180.0(5) . . . . ?
N3 C76 C77 C78 -177.6(4) . . . . ?
N3 C76 C77 C82 3.7(6) . . . . ?
C1 N1 C2 C3 -0.3(5) . . . . ?
C1 N1 C4 C5 97.6(5) . . . . ?
C1 N1 C4 C9 -80.3(5) . . . . ?
C1 N2 C3 C2 0.5(5) . . . . ?
C1 N2 C37 C38 99.1(5) . . . . ?
C1 N2 C37 C42 -82.4(6) . . . . ?
C2 N1 C1 Cu1 -177.6(3) . . . . ?
C2 N1 C1 N2 0.6(5) . . . . ?
C2 N1 C4 C5 -86.8(5) . . . . ?
C2 N1 C4 C9 95.3(5) . . . . ?
C3 N2 C1 Cu1 177.3(3) . . . . ?
C3 N2 C1 N1 -0.6(5) . . . . ?
C3 N2 C37 C38 -80.3(5) . . . . ?
C3 N2 C37 C42 98.2(5) . . . . ?
C4 N1 C1 Cu1 -1.4(6) . . . . ?
C4 N1 C1 N2 176.7(4) . . . . ?
C4 N1 C2 C3 -176.3(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C4 C5 C10 C11 83.7(5) . . . . ?
C4 C5 C10 C17 -149.0(4) . . . . ?
C4 C9 C24 C25 159.3(4) . . . . ?
C4 C9 C24 C31 -73.3(5) . . . . ?
C5 C4 C9 C8 -2.5(6) . . . . ?
C5 C4 C9 C24 176.9(4) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C5 C6 C7 C23 178.2(4) . . . . ?
C5 C10 C11 C12 7.5(7) . . . . ?
C5 C10 C11 C16 -174.0(4) . . . . ?
C5 C10 C17 C18 -94.9(6) . . . . ?
C5 C10 C17 C22 82.5(6) . . . . ?
C6 C5 C10 C11 -95.5(5) . . . . ?
C6 C5 C10 C17 31.8(6) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C7 C8 C9 C4 1.1(6) . . . . ?
C7 C8 C9 C24 -178.3(4) . . . . ?
C8 C9 C24 C25 -21.3(6) . . . . ?
C8 C9 C24 C31 106.1(5) . . . . ?
C9 C4 C5 C6 2.0(7) . . . . ?
C9 C4 C5 C10 -177.2(4) . . . . ?
C9 C24 C25 C26 -94.6(5) . . . . ?
C9 C24 C25 C30 85.5(5) . . . . ?
C9 C24 C31 C32 147.4(4) . . . . ?
C9 C24 C31 C36 -32.3(6) . . . . ?
C10 C5 C6 C7 179.1(4) . . . . ?
C10 C11 C12 C13 -179.9(5) . . . . ?
C10 C11 C16 C15 -180.0(5) . . . . ?
C10 C17 C18 C19 175.7(6) . . . . ?
C10 C17 C22 C21 -175.7(5) . . . . ?
C11 C10 C17 C18 32.7(7) . . . . ?
C11 C10 C17 C22 -149.9(5) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C11 C16 C15 -1.4(8) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
C13 C14 C15 C16 1.5(10) . . . . ?
C14 C15 C16 C11 -0.1(10) . . . . ?
C16 C11 C12 C13 1.7(8) . . . . ?
C17 C10 C11 C12 -119.1(5) . . . . ?
C17 C10 C11 C16 59.3(6) . . . . ?
C17 C18 C19 C20 0.6(11) . . . . ?
C18 C17 C22 C21 1.8(8) . . . . ?
C18 C19 C20 C21 0.5(11) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C21 C22 C17 -0.7(9) . . . . ?
C22 C17 C18 C19 -1.7(9) . . . . ?
C23 C7 C8 C9 -178.7(4) . . . . ?
C24 C25 C26 C27 -179.4(4) . . . . ?
C24 C25 C30 C29 179.7(4) . . . . ?
C24 C31 C32 C33 -178.6(4) . . . . ?
C24 C31 C36 C35 -179.9(4) . . . . ?
C25 C24 C31 C32 -83.5(5) . . . . ?
C25 C24 C31 C36 96.8(5) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
C26 C27 C28 C29 -2.0(7) . . . . ?
C27 C28 C29 C30 2.3(7) . . . . ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C30 C25 C26 C27 0.5(7) . . . . ?
C31 C24 C25 C26 138.2(4) . . . . ?
C31 C24 C25 C30 -41.7(6) . . . . ?
C31 C32 C33 C34 -1.3(8) . . . . ?
C32 C31 C36 C35 0.4(7) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C34 C35 C36 C31 -1.6(7) . . . . ?
C36 C31 C32 C33 1.1(7) . . . . ?
C37 N2 C1 Cu1 -2.1(7) . . . . ?
C37 N2 C1 N1 179.9(4) . . . . ?
C37 N2 C3 C2 179.9(4) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C37 C38 C43 C44 -125.1(4) . . . . ?
C37 C38 C43 C50 106.2(5) . . . . ?
C37 C42 C57 C58 142.5(4) . . . . ?
C37 C42 C57 C64 -92.0(5) . . . . ?
C38 C37 C42 C41 -0.2(7) . . . . ?
C38 C37 C42 C57 -179.4(4) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C38 C39 C40 C56 179.1(4) . . . . ?
C38 C43 C44 C45 79.9(5) . . . . ?
C38 C43 C44 C49 -96.9(5) . . . . ?
C38 C43 C50 C51 164.3(4) . . . . ?
C38 C43 C50 C55 -19.6(6) . . . . ?
C39 C38 C43 C44 52.8(5) . . . . ?
C39 C38 C43 C50 -75.8(5) . . . . ?
C39 C40 C41 C42 -2.5(7) . . . . ?
C40 C41 C42 C37 2.2(7) . . . . ?
C40 C41 C42 C57 -178.5(4) . . . . ?
C41 C42 C57 C58 -36.8(6) . . . . ?
C41 C42 C57 C64 88.7(5) . . . . ?
C42 C37 C38 C39 -1.6(6) . . . . ?
C42 C37 C38 C43 176.4(4) . . . . ?
C42 C57 C58 C59 98.8(6) . . . . ?
C42 C57 C58 C63 -80.7(6) . . . . ?
C42 C57 C64 C65 -40.9(7) . . . . ?
C42 C57 C64 C69 144.8(5) . . . . ?
C43 C38 C39 C40 -176.6(4) . . . . ?
C43 C44 C45 C46 -174.6(5) . . . . ?
C43 C44 C49 C48 175.8(5) . . . . ?
C43 C50 C51 C52 178.2(4) . . . . ?
C43 C50 C55 C54 -177.3(5) . . . . ?
C44 C43 C50 C51 39.8(6) . . . . ?
C44 C43 C50 C55 -144.0(5) . . . . ?
C44 C45 C46 C47 -2.4(8) . . . . ?
C45 C44 C49 C48 -1.1(7) . . . . ?
C45 C46 C47 C48 1.1(9) . . . . ?
C46 C47 C48 C49 0.2(9) . . . . ?
C47 C48 C49 C44 -0.2(8) . . . . ?
C49 C44 C45 C46 2.4(7) . . . . ?
C50 C43 C44 C45 -151.9(4) . . . . ?
C50 C43 C44 C49 31.2(6) . . . . ?
C50 C51 C52 C53 -1.1(8) . . . . ?
C51 C50 C55 C54 -1.1(7) . . . . ?
C51 C52 C53 C54 -0.8(8) . . . . ?
C52 C53 C54 C55 1.6(8) . . . . ?
C53 C54 C55 C50 -0.7(8) . . . . ?
C55 C50 C51 C52 2.0(7) . . . . ?
C56 C40 C41 C42 179.0(4) . . . . ?
C57 C58 C59 C60 -179.7(5) . . . . ?
C57 C58 C63 C62 179.2(5) . . . . ?
C57 C64 C65 C66 -172.6(5) . . . . ?
C57 C64 C69 C68 173.8(5) . . . . ?
C58 C57 C64 C65 83.6(6) . . . . ?
C58 C57 C64 C69 -90.7(6) . . . . ?
C58 C59 C60 C61 -0.7(9) . . . . ?
C59 C58 C63 C62 -0.3(8) . . . . ?
C59 C60 C61 C62 2.1(9) . . . . ?
C60 C61 C62 C63 -2.5(9) . . . . ?
C61 C62 C63 C58 1.6(8) . . . . ?
C63 C58 C59 C60 -0.1(8) . . . . ?
C64 C57 C58 C59 -26.8(7) . . . . ?
C64 C57 C58 C63 153.6(5) . . . . ?
C64 C65 C66 C67 -0.6(9) . . . . ?
C65 C64 C69 C68 -0.8(8) . . . . ?
C65 C66 C67 C68 -1.3(9) . . . . ?
C66 C67 C68 C69 2.1(9) . . . . ?
C67 C68 C69 C64 -1.1(9) . . . . ?
C69 C64 C65 C66 1.6(8) . . . . ?
C70 N3 C76 C77 73.9(5) . . . . ?
C70 C71 C72 C73 2.9(8) . . . . ?
C71 C70 C75 C74 1.9(7) . . . . ?
C71 C72 C73 C74 -1.2(8) . . . . ?
C72 C73 C74 C75 0.0(9) . . . . ?
C73 C74 C75 C70 -0.4(9) . . . . ?
C75 C70 C71 C72 -3.1(7) . . . . ?
C76 N3 C70 C71 -1.2(7) . . . . ?
C76 N3 C70 C75 -179.0(4) . . . . ?
C76 C77 C78 C79 -179.7(4) . . . . ?
C76 C77 C82 C81 179.6(4) . . . . ?
C77 C78 C79 C80 0.3(8) . . . . ?
C78 C77 C82 C81 0.8(7) . . . . ?
C78 C79 C80 C81 0.5(8) . . . . ?
C79 C80 C81 C82 -0.5(8) . . . . ?
C80 C81 C82 C77 -0.1(7) . . . . ?
C82 C77 C78 C79 -0.9(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.680 -0.459 1037.8 296.7 '8 C4H8O'
2 0.283 -0.040 0.174 25.7 4.8 ?
3 0.283 0.540 0.674 25.7 4.9 ?
4 0.717 0.040 0.826 25.7 4.3 ?
5 0.717 0.460 0.326 25.7 4.2 ?
