#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:43:56 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269735 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/80/7708003.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_7708003
loop_
_publ_author_name
'Devonport, Jack'
'Spencer, John'
'Kostakis, George E.'
_publ_section_title
;
 Breaking the symmetry: C₁-salans with (N-H) backbones.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12069
_journal_page_last               12073
_journal_paper_doi               10.1039/d1dt01950c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H38 Cu N2 O2'
_chemical_formula_sum            'C28 H38 Cu N2 O2'
_chemical_formula_weight         498.14
_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   geom
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.326(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1367(3)
_cell_length_b                   12.1270(3)
_cell_length_c                   28.2251(8)
_cell_measurement_reflns_used    4633
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      70.6680
_cell_measurement_theta_min      3.9620
_cell_volume                     5158.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  62.00   1.00    7.50    --   37.91 -24.00 148.00   94
  2  ω     38.00  66.00   1.00    7.50    --   37.91  24.00 -47.00   28
  3  ω     97.00 127.00   1.00    7.50    --  107.00  24.00 -47.00   30
  4  ω     36.00  99.00   1.00    7.50    --  107.00 -24.00 148.00   63
  5  ω     52.00 110.00   1.00    7.50    --   37.91 178.00 120.00   58
  6  ω     21.00 102.00   1.00    7.50    --   37.91  57.00 -30.00   81
  7  ω     43.00  84.00   1.00    7.50    --  107.00-111.00 -90.00   41
  8  ω     92.00 174.00   1.00    7.50    --  107.00  45.00 -30.00   82
  9  ω     37.00  84.00   1.00    7.50    --  107.00-111.00 120.00   47
 10  ω     37.00  84.00   1.00    7.50    --  107.00-111.00-150.00   47
 11  ω    118.00 174.00   1.00    7.50    --  107.00  61.00-120.00   56
 12  ω     40.00 125.00   1.00    7.50    --  107.00 -61.00 -60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0582039000
_diffrn_orient_matrix_UB_12      0.0258088000
_diffrn_orient_matrix_UB_13      0.0464094000
_diffrn_orient_matrix_UB_21      0.0775909000
_diffrn_orient_matrix_UB_22      0.0305754000
_diffrn_orient_matrix_UB_23      -0.0291544000
_diffrn_orient_matrix_UB_31      -0.0321116000
_diffrn_orient_matrix_UB_32      0.1205145000
_diffrn_orient_matrix_UB_33      -0.0024973000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17558
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.831
_diffrn_reflns_theta_min         4.680
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0678
_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)+(0.0999P)²+7.2928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6717
_reflns_number_total             9608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01950c2.cif
_cod_data_source_block           jd836
_cod_depositor_comments
'Adding full bibliography for 7708002--7708009.cif.'
_cod_database_code               7708003
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'Cu H C N O '
_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   0.973
_shelx_estimated_absorpt_t_min   0.897
_reflns_odcompleteness_completeness 98.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8), C13(H13), N3(H3A), C36(H36), C41(H41)
1.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B)
1.c Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C)
1.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19), C31(H31),
 C33(H33), C35(H35), C44(H44), C45(H45), C46(H46), C47(H47)
1.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.486
_oxdiff_exptl_absorpt_empirical_full_min 0.646
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 0.38288(4) 0.41582(5) 0.72838(2) 0.02333(17) Uani 1 1 d . . . . .
O1 O 0.39468(18) 0.4486(2) 0.66362(9) 0.0247(6) Uani 1 1 d . . . . .
O2 O 0.3756(2) 0.2645(2) 0.71166(10) 0.0320(7) Uani 1 1 d . . . . .
N1 N 0.4065(2) 0.5664(3) 0.74796(12) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.3546(2) 0.3903(3) 0.79534(12) 0.0283(8) Uani 1 1 d . . . . .
H2 H 0.4103 0.3668 0.8145 0.034 Uiso 1 1 calc R . . . .
C1 C 0.4048(2) 0.5449(4) 0.64347(15) 0.0249(8) Uani 1 1 d . . . . .
C2 C 0.3950(2) 0.5536(3) 0.59290(15) 0.0251(9) Uani 1 1 d . . . . .
C3 C 0.4100(2) 0.6544(4) 0.57256(15) 0.0272(9) Uani 1 1 d . . . . .
H3 H 0.4058 0.6584 0.5388 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4313(3) 0.7525(4) 0.59849(16) 0.0292(9) Uani 1 1 d . . . . .
C5 C 0.4390(2) 0.7436(3) 0.64753(15) 0.0258(9) Uani 1 1 d . . . . .
H5 H 0.4540 0.8070 0.6663 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4250(2) 0.6417(3) 0.67036(14) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.4262(3) 0.6453(4) 0.72168(15) 0.0286(9) Uani 1 1 d . . . . .
H7 H 0.4432 0.7129 0.7369 0.034 Uiso 1 1 calc R . . . .
C8 C 0.4009(3) 0.5820(3) 0.80023(14) 0.0251(8) Uani 1 1 d . . . . .
H8 H 0.4587 0.5588 0.8173 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3802(3) 0.6984(4) 0.81616(15) 0.0279(9) Uani 1 1 d . . . . .
H9A H 0.3261 0.7255 0.7973 0.034 Uiso 1 1 calc R . . . .
H9B H 0.4299 0.7480 0.8101 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3660(3) 0.7014(4) 0.86907(15) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.4220 0.6814 0.8880 0.036 Uiso 1 1 calc R . . . .
H10B H 0.3499 0.7773 0.8780 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2931(3) 0.6223(4) 0.88056(16) 0.0322(10) Uani 1 1 d . . . . .
H11A H 0.2361 0.6454 0.8634 0.039 Uiso 1 1 calc R . . . .
H11B H 0.2865 0.6246 0.9151 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3149(3) 0.5049(4) 0.86609(15) 0.0297(9) Uani 1 1 d . . . . .
H12A H 0.2659 0.4549 0.8729 0.036 Uiso 1 1 calc R . . . .
H12B H 0.3696 0.4797 0.8850 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3283(3) 0.4997(3) 0.81318(14) 0.0257(9) Uani 1 1 d . . . . .
H13 H 0.2712 0.5214 0.7949 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2890(3) 0.3041(4) 0.79824(17) 0.0335(10) Uani 1 1 d . . . . .
H14A H 0.2353 0.3226 0.7770 0.040 Uiso 1 1 calc R . . . .
H14B H 0.2719 0.3000 0.8312 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3233(2) 0.1942(3) 0.78434(15) 0.0256(9) Uani 1 1 d . . . . .
C16 C 0.3118(3) 0.1015(4) 0.81224(15) 0.0287(9) Uani 1 1 d . . . . .
H16 H 0.2826 0.1095 0.8404 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3415(3) -0.0017(3) 0.80039(16) 0.0281(9) Uani 1 1 d . . . . .
H17 H 0.3311 -0.0641 0.8194 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3869(3) -0.0123(4) 0.76015(16) 0.0286(9) Uani 1 1 d . . . . .
H18 H 0.4105 -0.0820 0.7526 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3984(2) 0.0769(3) 0.73092(15) 0.0255(9) Uani 1 1 d . . . . .
H19 H 0.4283 0.0673 0.7031 0.031 Uiso 1 1 calc R . . . .
C20 C 0.3664(3) 0.1823(4) 0.74201(15) 0.0261(9) Uani 1 1 d . . . . .
C21 C 0.3642(3) 0.4535(4) 0.56185(14) 0.0266(9) Uani 1 1 d . . . . .
C22 C 0.2717(3) 0.4184(4) 0.57456(16) 0.0318(10) Uani 1 1 d . . . . .
H22A H 0.2755 0.3937 0.6077 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.2496 0.3580 0.5537 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.2309 0.4812 0.5704 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.3577(3) 0.4802(4) 0.50851(15) 0.0327(10) Uani 1 1 d . . . . .
H23A H 0.3155 0.5407 0.5016 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.3373 0.4148 0.4903 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.4162 0.5023 0.4996 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.4279(3) 0.3552(4) 0.57041(15) 0.0329(10) Uani 1 1 d . . . . .
H24A H 0.4868 0.3760 0.5618 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.4055 0.2927 0.5508 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.4318 0.3344 0.6041 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.4464(3) 0.8595(4) 0.57156(16) 0.0341(10) Uani 1 1 d . . . . .
C26 C 0.3662(4) 0.8834(4) 0.53570(18) 0.0460(13) Uani 1 1 d . . . . .
H26A H 0.3595 0.8237 0.5122 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.3755 0.9533 0.5195 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.3125 0.8883 0.5525 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.5309(4) 0.8468(5) 0.5458(2) 0.0517(14) Uani 1 1 d . . . . .
H27A H 0.5811 0.8290 0.5690 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.5429 0.9159 0.5296 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.5226 0.7872 0.5223 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.4575(3) 0.9588(4) 0.60498(17) 0.0402(11) Uani 1 1 d . . . . .
H28A H 0.4054 0.9651 0.6230 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.4634 1.0261 0.5863 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.5108 0.9489 0.6271 0.060 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.61964(4) 0.49519(5) 0.76490(2) 0.02786(18) Uani 1 1 d . . . . .
O3 O 0.6277(2) 0.6456(2) 0.78117(11) 0.0329(7) Uani 1 1 d . . . . .
O4 O 0.60368(18) 0.4607(3) 0.82922(10) 0.0284(6) Uani 1 1 d . . . . .
N3 N 0.6473(2) 0.5232(3) 0.69726(13) 0.0305(8) Uani 1 1 d . . . . .
H3A H 0.5917 0.5493 0.6788 0.037 Uiso 1 1 calc R . . . .
N4 N 0.5960(2) 0.3451(3) 0.74306(13) 0.0320(8) Uani 1 1 d . . . . .
C29 C 0.5950(2) 0.3629(4) 0.84824(15) 0.0270(9) Uani 1 1 d . . . . .
C30 C 0.6048(2) 0.3507(4) 0.89929(15) 0.0302(10) Uani 1 1 d . . . . .
C31 C 0.5920(3) 0.2464(4) 0.91773(15) 0.0340(10) Uani 1 1 d . . . . .
H31 H 0.5976 0.2385 0.9514 0.041 Uiso 1 1 calc R . . . .
C32 C 0.5713(3) 0.1517(4) 0.89023(15) 0.0297(9) Uani 1 1 d . . . . .
C33 C 0.5633(3) 0.1641(4) 0.84191(15) 0.0292(9) Uani 1 1 d . . . . .
H33 H 0.5490 0.1017 0.8223 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5756(2) 0.2665(4) 0.82052(14) 0.0251(9) Uani 1 1 d . . . . .
C35 C 0.5754(3) 0.2657(4) 0.76953(15) 0.0295(9) Uani 1 1 d . . . . .
H35 H 0.5580 0.1987 0.7539 0.035 Uiso 1 1 calc R . . . .
C36 C 0.6014(3) 0.3317(4) 0.69127(15) 0.0270(9) Uani 1 1 d . . . . .
H36 H 0.5428 0.3533 0.6746 0.032 Uiso 1 1 calc R . . . .
C37 C 0.6234(3) 0.2158(4) 0.67511(15) 0.0287(9) Uani 1 1 d . . . . .
H37A H 0.5759 0.1643 0.6827 0.034 Uiso 1 1 calc R . . . .
H37B H 0.6797 0.1910 0.6924 0.034 Uiso 1 1 calc R . . . .
C38 C 0.6320(3) 0.2140(4) 0.62152(15) 0.0304(9) Uani 1 1 d . . . . .
H38A H 0.6498 0.1392 0.6120 0.036 Uiso 1 1 calc R . . . .
H38B H 0.5737 0.2310 0.6042 0.036 Uiso 1 1 calc R . . . .
C39 C 0.7003(3) 0.2974(4) 0.60795(18) 0.0411(12) Uani 1 1 d . . . . .
H39A H 0.7027 0.2966 0.5730 0.049 Uiso 1 1 calc R . . . .
H39B H 0.7597 0.2764 0.6230 0.049 Uiso 1 1 calc R . . . .
C40 C 0.6772(3) 0.4138(4) 0.62395(16) 0.0334(10) Uani 1 1 d . . . . .
H40A H 0.7235 0.4663 0.6157 0.040 Uiso 1 1 calc R . . . .
H40B H 0.6198 0.4372 0.6073 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6711(3) 0.4147(4) 0.67753(15) 0.0269(9) Uani 1 1 d . . . . .
H41 H 0.7301 0.3921 0.6935 0.032 Uiso 1 1 calc R . . . .
C42 C 0.7135(3) 0.6087(4) 0.69557(19) 0.0384(11) Uani 1 1 d . . . . .
H42A H 0.7316 0.6138 0.6628 0.046 Uiso 1 1 calc R . . . .
H42B H 0.7665 0.5885 0.7170 0.046 Uiso 1 1 calc R . . . .
C43 C 0.6805(3) 0.7184(4) 0.70997(17) 0.0310(9) Uani 1 1 d . . . . .
C44 C 0.6907(3) 0.8114(4) 0.68217(17) 0.0301(9) Uani 1 1 d . . . . .
H44 H 0.7185 0.8035 0.6535 0.036 Uiso 1 1 calc R . . . .
C45 C 0.6622(3) 0.9141(4) 0.69437(17) 0.0317(10) Uani 1 1 d . . . . .
H45 H 0.6721 0.9767 0.6754 0.038 Uiso 1 1 calc R . . . .
C46 C 0.6182(3) 0.9236(4) 0.73542(17) 0.0341(10) Uani 1 1 d . . . . .
H46 H 0.5959 0.9933 0.7440 0.041 Uiso 1 1 calc R . . . .
C47 C 0.6067(3) 0.8316(4) 0.76423(17) 0.0340(10) Uani 1 1 d . . . . .
H47 H 0.5766 0.8401 0.7921 0.041 Uiso 1 1 calc R . . . .
C48 C 0.6382(3) 0.7288(4) 0.75291(16) 0.0283(9) Uani 1 1 d . . . . .
C49 C 0.6332(3) 0.4490(4) 0.93137(15) 0.0325(10) Uani 1 1 d . . . . .
C50 C 0.7221(3) 0.4960(4) 0.91828(16) 0.0378(11) Uani 1 1 d . . . . .
H50A H 0.7674 0.4381 0.9215 0.057 Uiso 1 1 calc GR . . . .
H50B H 0.7401 0.5573 0.9396 0.057 Uiso 1 1 calc GR . . . .
H50C H 0.7154 0.5225 0.8853 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.6453(3) 0.4172(5) 0.98414(16) 0.0450(12) Uani 1 1 d . . . . .
H51A H 0.5886 0.3913 0.9942 0.068 Uiso 1 1 calc GR . . . .
H51B H 0.6655 0.4816 1.0031 0.068 Uiso 1 1 calc GR . . . .
H51C H 0.6895 0.3582 0.9888 0.068 Uiso 1 1 calc GR . . . .
C52 C 0.5637(3) 0.5410(5) 0.92605(17) 0.0440(13) Uani 1 1 d . . . . .
H52A H 0.5543 0.5634 0.8926 0.066 Uiso 1 1 calc R . . . .
H52B H 0.5845 0.6044 0.9455 0.066 Uiso 1 1 calc R . . . .
H52C H 0.5077 0.5141 0.9366 0.066 Uiso 1 1 calc R . . . .
C53 C 0.6311(3) 0.0197(4) 0.95435(16) 0.0369(11) Uani 1 1 d . . . . .
H53A H 0.6342 0.0810 0.9771 0.055 Uiso 1 1 calc R . . . .
H53B H 0.6877 0.0135 0.9403 0.055 Uiso 1 1 calc R . . . .
H53C H 0.6192 -0.0491 0.9709 0.055 Uiso 1 1 calc R . . . .
C54 C 0.5560(3) 0.0412(4) 0.91477(15) 0.0338(10) Uani 1 1 d . . . . .
C55 C 0.5537(3) -0.0553(4) 0.88054(17) 0.0417(12) Uani 1 1 d . . . . .
H55A H 0.5438 -0.1237 0.8978 0.062 Uiso 1 1 calc R . . . .
H55B H 0.6103 -0.0598 0.8664 0.062 Uiso 1 1 calc R . . . .
H55C H 0.5054 -0.0447 0.8553 0.062 Uiso 1 1 calc R . . . .
C56 C 0.4665(3) 0.0470(5) 0.93653(18) 0.0439(12) Uani 1 1 d . . . . .
H56A H 0.4672 0.1092 0.9588 0.066 Uiso 1 1 calc R . . . .
H56B H 0.4569 -0.0217 0.9536 0.066 Uiso 1 1 calc R . . . .
H56C H 0.4186 0.0573 0.9111 0.066 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cu1 O2 88.39(13) . . ?
O1 Cu1 N1 92.63(14) . . ?
O1 Cu1 N2 172.43(14) . . ?
O2 Cu1 N1 172.49(15) . . ?
O2 Cu1 N2 94.19(14) . . ?
N1 Cu1 N2 85.74(14) . . ?
C1 O1 Cu1 129.0(3) . . ?
C20 O2 Cu1 124.9(3) . . ?
C7 N1 Cu1 126.6(3) . . ?
C7 N1 C8 121.4(4) . . ?
C8 N1 Cu1 112.0(2) . . ?
C13 N2 Cu1 105.7(3) . . ?
C14 N2 Cu1 111.9(3) . . ?
C14 N2 C13 114.8(3) . . ?
O1 C1 C2 119.6(4) . . ?
O1 C1 C6 122.2(4) . . ?
C6 C1 C2 118.2(4) . . ?
C1 C2 C21 120.5(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C21 120.9(4) . . ?
C2 C3 C4 124.6(4) . . ?
C3 C4 C25 119.5(4) . . ?
C5 C4 C3 116.4(4) . . ?
C5 C4 C25 124.1(4) . . ?
C4 C5 C6 121.4(4) . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 C7 122.9(4) . . ?
C5 C6 C7 116.1(4) . . ?
N1 C7 C6 125.6(4) . . ?
N1 C8 C9 116.1(3) . . ?
N1 C8 C13 104.9(3) . . ?
C9 C8 C13 110.9(3) . . ?
C8 C9 C10 111.2(3) . . ?
C11 C10 C9 111.3(3) . . ?
C10 C11 C12 110.7(3) . . ?
C11 C12 C13 110.6(4) . . ?
N2 C13 C8 106.1(3) . . ?
N2 C13 C12 115.6(3) . . ?
C12 C13 C8 111.4(3) . . ?
N2 C14 C15 111.8(3) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 C20 119.0(4) . . ?
C20 C15 C14 120.6(4) . . ?
C17 C16 C15 122.3(4) . . ?
C16 C17 C18 118.6(4) . . ?
C19 C18 C17 121.1(4) . . ?
C18 C19 C20 120.7(4) . . ?
O2 C20 C15 123.3(4) . . ?
O2 C20 C19 118.5(4) . . ?
C19 C20 C15 118.2(4) . . ?
C22 C21 C2 108.6(3) . . ?
C23 C21 C2 112.3(4) . . ?
C23 C21 C22 108.1(3) . . ?
C23 C21 C24 107.4(3) . . ?
C24 C21 C2 111.6(3) . . ?
C24 C21 C22 108.6(4) . . ?
C4 C25 C26 110.0(4) . . ?
C4 C25 C27 108.6(4) . . ?
C26 C25 C27 110.4(4) . . ?
C28 C25 C4 112.0(4) . . ?
C28 C25 C26 107.1(4) . . ?
C28 C25 C27 108.8(4) . . ?
O3 Cu2 O4 89.51(13) . . ?
O3 Cu2 N3 93.06(14) . . ?
O3 Cu2 N4 172.09(15) . . ?
O4 Cu2 N3 174.53(14) . . ?
O4 Cu2 N4 93.48(15) . . ?
N4 Cu2 N3 84.60(16) . . ?
C48 O3 Cu2 127.5(3) . . ?
C29 O4 Cu2 128.0(3) . . ?
C41 N3 Cu2 106.5(3) . . ?
C42 N3 Cu2 110.9(3) . . ?
C42 N3 C41 115.5(3) . . ?
C35 N4 Cu2 124.7(3) . . ?
C35 N4 C36 122.3(4) . . ?
C36 N4 Cu2 113.0(3) . . ?
O4 C29 C30 119.8(4) . . ?
O4 C29 C34 122.7(4) . . ?
C34 C29 C30 117.5(4) . . ?
C29 C30 C49 120.5(4) . . ?
C31 C30 C29 117.6(4) . . ?
C31 C30 C49 121.9(4) . . ?
C30 C31 C32 124.7(4) . . ?
C31 C32 C54 120.0(4) . . ?
C33 C32 C31 117.1(4) . . ?
C33 C32 C54 122.9(4) . . ?
C32 C33 C34 121.7(4) . . ?
C29 C34 C35 122.5(4) . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 C35 115.9(4) . . ?
N4 C35 C34 127.1(4) . . ?
N4 C36 C37 115.5(3) . . ?
N4 C36 C41 106.2(3) . . ?
C37 C36 C41 110.8(3) . . ?
C36 C37 C38 110.5(3) . . ?
C39 C38 C37 111.2(4) . . ?
C38 C39 C40 111.0(4) . . ?
C41 C40 C39 109.6(4) . . ?
N3 C41 C36 106.8(3) . . ?
N3 C41 C40 114.7(4) . . ?
C40 C41 C36 110.6(3) . . ?
N3 C42 C43 112.4(4) . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 C48 119.3(4) . . ?
C48 C43 C42 119.9(4) . . ?
C45 C44 C43 122.7(4) . . ?
C44 C45 C46 118.0(4) . . ?
C45 C46 C47 120.7(4) . . ?
C48 C47 C46 121.3(4) . . ?
O3 C48 C43 122.7(4) . . ?
O3 C48 C47 119.5(4) . . ?
C47 C48 C43 117.8(4) . . ?
C30 C49 C50 110.4(4) . . ?
C51 C49 C30 112.3(4) . . ?
C51 C49 C50 107.4(4) . . ?
C52 C49 C30 110.9(4) . . ?
C52 C49 C50 108.4(4) . . ?
C52 C49 C51 107.3(4) . . ?
C32 C54 C53 110.1(4) . . ?
C32 C54 C56 108.3(4) . . ?
C55 C54 C32 112.4(4) . . ?
C55 C54 C53 107.7(4) . . ?
C55 C54 C56 108.7(4) . . ?
C56 C54 C53 109.6(4) . . ?
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 O1 1.895(3) . ?
Cu1 O2 1.896(3) . ?
Cu1 N1 1.932(3) . ?
Cu1 N2 2.000(3) . ?
O1 C1 1.313(5) . ?
O2 C20 1.330(5) . ?
N1 C7 1.264(5) . ?
N1 C8 1.497(5) . ?
N2 C13 1.486(5) . ?
N2 C14 1.450(5) . ?
C1 C2 1.425(6) . ?
C1 C6 1.416(6) . ?
C2 C3 1.378(6) . ?
C2 C21 1.543(6) . ?
C3 C4 1.419(6) . ?
C4 C5 1.382(6) . ?
C4 C25 1.532(6) . ?
C5 C6 1.419(6) . ?
C6 C7 1.448(6) . ?
C8 C9 1.523(6) . ?
C8 C13 1.552(5) . ?
C9 C10 1.529(6) . ?
C10 C11 1.520(6) . ?
C11 C12 1.526(6) . ?
C12 C13 1.527(5) . ?
C14 C15 1.496(6) . ?
C15 C16 1.393(6) . ?
C15 C20 1.420(6) . ?
C16 C17 1.380(6) . ?
C17 C18 1.387(6) . ?
C18 C19 1.381(6) . ?
C19 C20 1.412(6) . ?
C21 C22 1.538(5) . ?
C21 C23 1.534(5) . ?
C21 C24 1.538(6) . ?
C25 C26 1.533(6) . ?
C25 C27 1.537(7) . ?
C25 C28 1.529(7) . ?
Cu2 O3 1.882(3) . ?
Cu2 O4 1.900(3) . ?
Cu2 N3 2.021(4) . ?
Cu2 N4 1.944(4) . ?
O3 C48 1.305(5) . ?
O4 C29 1.313(5) . ?
N3 C41 1.485(5) . ?
N3 C42 1.446(6) . ?
N4 C35 1.275(6) . ?
N4 C36 1.480(5) . ?
C29 C30 1.442(6) . ?
C29 C34 1.422(6) . ?
C30 C31 1.388(7) . ?
C30 C49 1.534(6) . ?
C31 C32 1.406(6) . ?
C32 C33 1.366(6) . ?
C32 C54 1.536(6) . ?
C33 C34 1.401(6) . ?
C34 C35 1.439(6) . ?
C36 C37 1.523(6) . ?
C36 C41 1.535(6) . ?
C37 C38 1.530(6) . ?
C38 C39 1.521(6) . ?
C39 C40 1.533(6) . ?
C40 C41 1.524(6) . ?
C42 C43 1.490(6) . ?
C43 C44 1.390(6) . ?
C43 C48 1.428(6) . ?
C44 C45 1.372(6) . ?
C45 C46 1.394(6) . ?
C46 C47 1.401(7) . ?
C47 C48 1.384(6) . ?
C49 C50 1.538(6) . ?
C49 C51 1.533(6) . ?
C49 C52 1.531(6) . ?
C53 C54 1.540(6) . ?
C54 C55 1.516(7) . ?
C54 C56 1.540(6) . ?
