#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:57:47 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716813.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_7716813
loop_
_publ_author_name
'Edwards, Abigail'
'Elkins, Landon J.'
'Slebodnick, Carla'
'Wang, Jinglei'
'Zhang, Qiang'
'Makal, Tegan A.'
_publ_section_title
;
 Structural diversity and solvent-induced transformations of a
 copper-based metal-organic framework with highly aromatic ligands.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14496
_journal_page_last               14504
_journal_paper_doi               10.1039/d4dt02085e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H40 Cu2 N2 O10, 3[C4H9N1O1]'
_chemical_formula_sum            'C64 H67 Cu2 N5 O13'
_chemical_formula_weight         1241.30
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-11 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.982(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7147(2)
_cell_length_b                   37.1847(6)
_cell_length_c                   14.7691(2)
_cell_measurement_reflns_used    12078
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9760
_cell_measurement_theta_min      3.7750
_cell_volume                     5876.38(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -10.00   0.50    1.00    --  -45.04 119.00 122.00  146
  2  ω   -117.00 -60.00   0.50    1.00    --  -45.04-158.00-117.00  114
  3  ω     40.00  65.00   0.50    1.00    --   45.04-119.00  36.00   50
  4  ω     59.00  84.00   0.50    1.00    --   45.04-158.00-117.00   50
  5  ω   -142.00-117.00   0.50    5.00    --  -88.50-119.00  36.00   50
  6  ω   -121.00 -96.00   0.50    5.00    --  -88.50-158.00-117.00   50
  7  ω    -76.00 -51.00   0.50    5.00    --  -88.50 119.00 122.00   50
  8  ω    -93.00 -68.00   0.50    5.00    --  -88.50 158.00 -83.00   50
  9  ω     93.00 129.00   0.50    5.00    --  110.00-158.00-117.00   72
 10  ω     75.00 108.00   0.50    5.00    --  110.00-119.00  36.00   66
 11  ω    105.00 142.00   0.50    5.00    --  110.00 119.00 122.00   74
 12  ω     88.00 128.00   0.50    5.00    --  110.00 158.00 -83.00   80
 13  ω   -114.00 -85.00   0.50    1.00    --  -45.04 -77.00  90.00   58
 14  ω   -117.00 -88.00   0.50    1.00    --  -45.04 -77.00-150.00   58
 15  ω   -111.00 -86.00   0.50    1.00    --  -45.04 -77.00 -60.00   50
 16  ω   -118.00 -89.00   0.50    1.00    --  -45.04 -77.00  30.00   58
 17  ω   -113.00 -85.00   0.50    1.00    --  -45.04 -77.00 -30.00   56
 18  ω     92.00 118.00   0.50    1.00    --   45.04  77.00 -90.00   52
 19  ω    -67.00 -15.00   0.50    5.00    --  -88.50  61.00 -30.00  104
 20  ω    -48.00 -16.00   0.50    5.00    --  -88.50  45.00 -60.00   64
 21  ω    -51.00 -15.00   0.50    5.00    --  -88.50  45.00 -30.00   72
 22  ω     42.00  69.00   0.50    5.00    --  110.00 -61.00 -90.00   54
 23  ω     38.00 101.00   0.50    5.00    --  110.00 -94.00-150.00  126
 24  ω    114.00 173.00   0.50    5.00    --  110.00  30.00  90.00  118
 25  ω    132.00 178.00   0.50    5.00    --  110.00  30.00 120.00   92
 26  ω     97.00 173.00   0.50    5.00    --  110.00  45.00 -60.00  152
 27  ω     42.00  67.00   0.50    5.00    --  110.00 -61.00  90.00   50
 28  ω     40.00  92.00   0.50    5.00    --  110.00-125.00 -30.00  104
 29  ω     98.00 128.00   0.50    5.00    --  110.00  30.00 120.00   60
 30  ω     45.00 102.00   0.50    5.00    --  110.00 -94.00  90.00  114
 31  ω     61.00 105.00   0.50    5.00    --  110.00 -94.00   0.00   88
 32  ω     38.00 106.00   0.50    5.00    --  110.00 -94.00  30.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Synergy, Dualflex, HyPix 6000-HE'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1097349000
_diffrn_orient_matrix_UB_12      0.0073307000
_diffrn_orient_matrix_UB_13      -0.0609151000
_diffrn_orient_matrix_UB_21      -0.0070250000
_diffrn_orient_matrix_UB_22      0.0404133000
_diffrn_orient_matrix_UB_23      0.0222805000
_diffrn_orient_matrix_UB_31      0.0929533000
_diffrn_orient_matrix_UB_32      -0.0055353000
_diffrn_orient_matrix_UB_33      0.0818057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47605
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         3.223
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0555
_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)+(0.0770P)²+3.5511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9193
_reflns_number_total             11844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02085e2.cif
_cod_data_source_block           cs2945
_cod_depositor_comments
'Adding full bibliography for 7716813--7716817.cif.'
_cod_database_code               7716813
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C61 H62 Cu2 N4 O13'
_chemical_oxdiff_usercomment     'Trevor Makal - UVA Wise  (TM3125-08)'
_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   0.944
_shelx_estimated_absorpt_t_min   0.879
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C18(H18), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C32(H32),
  C33(H33), C34(H34), C35(H35), C38(H38), C40(H40), C42(H42)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 558 electrons were 
found in a volume of 1996Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C4H9N1O1] per asymmetric Unit 
which account for 576 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-11-03
_olex2_date_sample_submission    2022-11-03
_olex2_submission_original_sample_id TM3125-08
_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 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.726
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 0.77975(4) 0.72806(2) 1.00060(3) 0.02346(11) Uani 1 1 d . . . . .
Cu2 Cu 0.60011(4) 0.77745(2) 0.98818(2) 0.02190(11) Uani 1 1 d . . . . .
O1 O 0.6779(2) 0.69771(5) 0.91793(15) 0.0371(5) Uani 1 1 d . . . . .
O2 O 0.53694(19) 0.74184(5) 0.89759(13) 0.0290(4) Uani 1 1 d . . . . .
O3 O 0.3458(2) 0.73450(5) 0.58305(14) 0.0331(5) Uani 1 1 d . . . . .
O4 O 0.1919(2) 0.69328(5) 0.58038(14) 0.0311(4) Uani 1 1 d . . . . .
O5 O 0.79971(19) 0.30042(5) 0.60300(13) 0.0291(4) Uani 1 1 d . . . . .
O6 O 0.6621(2) 0.25462(5) 0.60364(14) 0.0323(4) Uani 1 1 d . . . . .
O7 O 0.4644(2) 0.25248(5) 0.91367(13) 0.0304(4) Uani 1 1 d . . . . .
O8 O 0.3096(2) 0.29308(6) 0.90101(15) 0.0364(5) Uani 1 1 d . . . . .
C1 C 0.4878(3) 0.51472(7) 0.74827(19) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.5948(3) 0.53635(8) 0.7382(2) 0.0337(7) Uani 1 1 d . . . . .
C3 C 0.7143(3) 0.52088(9) 0.7259(2) 0.0396(7) Uani 1 1 d . . . . .
H3 H 0.723207 0.495459 0.726001 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8156(4) 0.54185(9) 0.7141(2) 0.0450(8) Uani 1 1 d . . . . .
H4 H 0.894644 0.531066 0.706071 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8040(3) 0.57982(9) 0.7136(2) 0.0430(8) Uani 1 1 d . . . . .
H5 H 0.875670 0.594234 0.705048 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6924(3) 0.59589(8) 0.7250(2) 0.0382(7) Uani 1 1 d . . . . .
H6 H 0.687053 0.621393 0.724502 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5826(3) 0.57503(7) 0.73784(19) 0.0303(6) Uani 1 1 d . . . . .
C8 C 0.4651(3) 0.59087(7) 0.74872(19) 0.0299(6) Uani 1 1 d . . . . .
C9 C 0.3592(3) 0.56927(7) 0.7602(2) 0.0328(6) Uani 1 1 d . . . . .
C10 C 0.2385(3) 0.58398(8) 0.7768(2) 0.0412(8) Uani 1 1 d . . . . .
H10 H 0.228220 0.609336 0.778773 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1398(4) 0.56261(9) 0.7896(3) 0.0485(9) Uani 1 1 d . . . . .
H11 H 0.061715 0.573167 0.801755 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1498(4) 0.52471(9) 0.7854(3) 0.0487(9) Uani 1 1 d . . . . .
H12 H 0.078298 0.510104 0.792665 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2619(3) 0.50925(8) 0.7710(2) 0.0421(8) Uani 1 1 d . . . . .
H13 H 0.267685 0.483781 0.768485 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3719(3) 0.53051(7) 0.7594(2) 0.0327(6) Uani 1 1 d . . . . .
C15 C 0.4526(3) 0.63124(7) 0.7485(2) 0.0321(6) Uani 1 1 d . . . . .
C16 C 0.5181(3) 0.65165(7) 0.8136(2) 0.0303(6) Uani 1 1 d . . . . .
H16 H 0.568774 0.640062 0.859509 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5099(3) 0.68913(7) 0.81216(19) 0.0287(6) Uani 1 1 d . . . . .
C18 C 0.4369(3) 0.70608(7) 0.74568(19) 0.0292(6) Uani 1 1 d . . . . .
H18 H 0.431936 0.731582 0.744430 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3703(3) 0.68585(7) 0.68028(19) 0.0285(6) Uani 1 1 d . . . . .
C20 C 0.3772(3) 0.64846(7) 0.6818(2) 0.0308(6) Uani 1 1 d . . . . .
H20 H 0.330793 0.634704 0.637515 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5803(3) 0.71156(7) 0.88132(18) 0.0262(6) Uani 1 1 d . . . . .
C22 C 0.2953(3) 0.70567(7) 0.60831(18) 0.0262(5) Uani 1 1 d . . . . .
C23 C 0.5024(3) 0.47473(8) 0.7494(2) 0.0331(6) Uani 1 1 d . . . . .
C24 C 0.5442(3) 0.45699(7) 0.8284(2) 0.0313(6) Uani 1 1 d . . . . .
C25 C 0.5777(3) 0.47639(8) 0.9102(2) 0.0349(7) Uani 1 1 d . . . . .
H25 H 0.569334 0.501826 0.910623 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6208(4) 0.45952(9) 0.9863(2) 0.0418(8) Uani 1 1 d . . . . .
H26 H 0.640741 0.473070 1.039608 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6365(4) 0.42160(9) 0.9873(2) 0.0411(7) Uani 1 1 d . . . . .
H27 H 0.668294 0.409865 1.040735 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6057(3) 0.40207(8) 0.9112(2) 0.0363(7) Uani 1 1 d . . . . .
H28 H 0.616183 0.376706 0.912679 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5582(3) 0.41862(7) 0.82948(19) 0.0300(6) Uani 1 1 d . . . . .
C30 C 0.5265(3) 0.39889(7) 0.75019(19) 0.0293(6) Uani 1 1 d . . . . .
C31 C 0.4827(3) 0.41624(7) 0.6709(2) 0.0335(6) Uani 1 1 d . . . . .
C32 C 0.4444(4) 0.39715(8) 0.5898(2) 0.0410(8) Uani 1 1 d . . . . .
H32 H 0.450087 0.371656 0.588939 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4003(4) 0.41467(9) 0.5145(2) 0.0501(9) Uani 1 1 d . . . . .
H33 H 0.374549 0.401321 0.461945 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3921(5) 0.45264(10) 0.5131(2) 0.0625(13) Uani 1 1 d . . . . .
H34 H 0.362153 0.464609 0.459419 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4268(4) 0.47202(9) 0.5880(2) 0.0512(10) Uani 1 1 d . . . . .
H35 H 0.421887 0.497521 0.585851 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4705(3) 0.45489(8) 0.6700(2) 0.0364(7) Uani 1 1 d . . . . .
C37 C 0.5392(3) 0.35869(7) 0.75175(19) 0.0291(6) Uani 1 1 d . . . . .
C38 C 0.6203(3) 0.34121(7) 0.69556(19) 0.0285(6) Uani 1 1 d . . . . .
H38 H 0.670404 0.354757 0.656764 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6277(3) 0.30365(7) 0.69643(19) 0.0274(6) Uani 1 1 d . . . . .
C40 C 0.5612(3) 0.28377(7) 0.75659(18) 0.0270(5) Uani 1 1 d . . . . .
H40 H 0.569257 0.258336 0.758532 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4834(3) 0.30104(7) 0.81365(19) 0.0277(6) Uani 1 1 d . . . . .
C42 C 0.4690(3) 0.33840(8) 0.8098(2) 0.0303(6) Uani 1 1 d . . . . .
H42 H 0.411220 0.349940 0.846807 0.036 Uiso 1 1 calc R U . . .
C43 C 0.7042(3) 0.28480(7) 0.62900(18) 0.0255(5) Uani 1 1 d . . . . .
C44 C 0.4131(3) 0.28029(7) 0.88167(18) 0.0259(5) Uani 1 1 d . . . . .
O9 O 0.9484(2) 0.69842(6) 1.01766(15) 0.0348(5) Uani 1 1 d . . . . .
N1 N 1.1507(3) 0.69224(9) 0.9896(2) 0.0497(7) Uani 1 1 d . . . . .
C45 C 1.0287(3) 0.69102(8) 0.9638(2) 0.0395(7) Uani 1 1 d . . . . .
C46 C 0.9940(4) 0.68049(11) 0.8678(3) 0.0552(10) Uani 1 1 d . . . . .
H46A H 1.016635 0.655283 0.858341 0.083 Uiso 1 1 calc R U . . .
H46B H 1.038988 0.695789 0.826349 0.083 Uiso 1 1 calc R U . . .
H46C H 0.903817 0.683528 0.855855 0.083 Uiso 1 1 calc R U . . .
C47 C 1.1883(4) 0.70043(13) 1.0832(3) 0.0631(11) Uani 1 1 d . . . . .
H47A H 1.116299 0.709579 1.114313 0.095 Uiso 1 1 calc R U . . .
H47B H 1.254391 0.718682 1.084792 0.095 Uiso 1 1 calc R U . . .
H47C H 1.219740 0.678551 1.113518 0.095 Uiso 1 1 calc R U . . .
C48 C 1.2478(5) 0.67861(18) 0.9350(4) 0.0885(18) Uani 1 1 d . . . . .
H48A H 1.260911 0.652996 0.947884 0.133 Uiso 1 1 calc R U . . .
H48B H 1.325505 0.691810 0.949262 0.133 Uiso 1 1 calc R U . . .
H48C H 1.223008 0.681752 0.870657 0.133 Uiso 1 1 calc R U . . .
O10 O 0.4322(2) 0.80814(6) 0.97259(15) 0.0349(5) Uani 1 1 d . . . . .
N2 N 0.2308(3) 0.79865(11) 0.9931(3) 0.0723(11) Uani 1 1 d . . . . .
C49 C 0.3401(4) 0.80694(12) 1.0185(3) 0.0635(12) Uani 1 1 d . . . . .
C50 C 0.3526(8) 0.81641(17) 1.1190(3) 0.103(2) Uani 1 1 d . . . . .
H50A H 0.440796 0.815278 1.140020 0.155 Uiso 1 1 calc R U . . .
H50B H 0.304362 0.799259 1.153423 0.155 Uiso 1 1 calc R U . . .
H50C H 0.320743 0.840775 1.128062 0.155 Uiso 1 1 calc R U . . .
C51 C 0.1141(5) 0.79878(19) 1.0328(6) 0.117(3) Uani 1 1 d . . . . .
H51A H 0.126995 0.799323 1.098960 0.176 Uiso 1 1 calc R U . . .
H51B H 0.067540 0.777047 1.014617 0.176 Uiso 1 1 calc R U . . .
H51C H 0.066596 0.820075 1.012440 0.176 Uiso 1 1 calc R U . . .
C52 C 0.2220(8) 0.78701(17) 0.8889(5) 0.114(3) Uani 1 1 d . . . . .
H52A H 0.171344 0.804564 0.853753 0.171 Uiso 1 1 calc R U . . .
H52B H 0.183070 0.763218 0.883045 0.171 Uiso 1 1 calc R U . . .
H52C H 0.306103 0.786110 0.865920 0.171 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 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0278
0 -1 -1 0.0278
-3 2 -5 0.0264
3 -2 5 0.0264
0 -5 3 0.0176
0 5 -3 0.0176
2 -5 -1 0.0397
-2 5 1 0.0397
6 13 1 0.0363
-6 -13 -1 0.0363
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 Cu2 88.70(6) . . ?
O1 Cu1 O3 166.35(9) . 4_676 ?
O1 Cu1 O6 89.44(10) . 2_656 ?
O1 Cu1 O9 102.63(9) . . ?
O3 Cu1 Cu2 77.81(6) 4_676 . ?
O3 Cu1 O6 90.61(9) 4_676 2_656 ?
O3 Cu1 O9 90.99(9) 4_676 . ?
O6 Cu1 Cu2 81.73(6) 2_656 . ?
O6 Cu1 O9 92.96(9) 2_656 . ?
O8 Cu1 Cu2 87.04(6) 3_667 . ?
O8 Cu1 O1 87.31(10) 3_667 . ?
O8 Cu1 O3 89.94(10) 3_667 4_676 ?
O8 Cu1 O6 168.38(9) 3_667 2_656 ?
O8 Cu1 O9 98.65(9) 3_667 . ?
O9 Cu1 Cu2 167.49(6) . . ?
O2 Cu2 Cu1 78.77(6) . . ?
O2 Cu2 O7 89.93(9) . 3_667 ?
O2 Cu2 O10 91.61(8) . . ?
O4 Cu2 Cu1 90.02(6) 4_676 . ?
O4 Cu2 O2 168.76(9) 4_676 . ?
O4 Cu2 O7 89.15(9) 4_676 3_667 ?
O4 Cu2 O10 99.63(9) 4_676 . ?
O5 Cu2 Cu1 85.88(6) 2_656 . ?
O5 Cu2 O2 90.42(9) 2_656 . ?
O5 Cu2 O4 87.85(9) 2_656 4_676 ?
O5 Cu2 O7 166.37(9) 2_656 3_667 ?
O5 Cu2 O10 100.46(8) 2_656 . ?
O7 Cu2 Cu1 80.83(6) 3_667 . ?
O7 Cu2 O10 93.15(9) 3_667 . ?
O10 Cu2 Cu1 168.59(6) . . ?
C21 O1 Cu1 117.09(18) . . ?
C21 O2 Cu2 128.15(18) . . ?
C22 O3 Cu1 129.74(19) . 4_575 ?
C22 O4 Cu2 115.30(17) . 4_575 ?
C43 O5 Cu2 119.54(17) . 2_646 ?
C43 O6 Cu1 124.05(18) . 2_646 ?
C44 O7 Cu2 125.22(19) . 3_667 ?
C44 O8 Cu1 119.46(18) . 3_667 ?
C2 C1 C23 118.8(3) . . ?
C14 C1 C2 120.4(3) . . ?
C14 C1 C23 120.8(3) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 C7 119.6(3) . . ?
C3 C2 C7 118.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 117.8(3) . . ?
C8 C7 C2 119.8(3) . . ?
C8 C7 C6 122.4(3) . . ?
C7 C8 C15 119.7(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 C15 119.8(3) . . ?
C8 C9 C10 122.8(3) . . ?
C8 C9 C14 119.4(3) . . ?
C10 C9 C14 117.8(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C1 C14 C9 120.4(3) . . ?
C1 C14 C13 121.7(3) . . ?
C13 C14 C9 118.0(3) . . ?
C16 C15 C8 120.1(2) . . ?
C16 C15 C20 119.4(3) . . ?
C20 C15 C8 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C21 121.2(2) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 C21 118.7(2) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 C22 117.7(2) . . ?
C20 C19 C22 122.0(2) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
O1 C21 C17 116.3(2) . . ?
O2 C21 O1 126.5(2) . . ?
O2 C21 C17 117.2(2) . . ?
O3 C22 C19 113.9(2) . . ?
O4 C22 O3 126.9(2) . . ?
O4 C22 C19 119.2(2) . . ?
C24 C23 C1 120.6(3) . . ?
C24 C23 C36 120.1(3) . . ?
C36 C23 C1 119.3(3) . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 C29 120.6(3) . . ?
C29 C24 C25 118.0(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(3) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C24 118.1(3) . . ?
C30 C29 C24 119.2(3) . . ?
C30 C29 C28 122.6(3) . . ?
C29 C30 C37 119.2(2) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 C37 120.0(3) . . ?
C30 C31 C32 122.7(3) . . ?
C30 C31 C36 119.6(3) . . ?
C32 C31 C36 117.6(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C23 C36 C31 119.6(3) . . ?
C23 C36 C35 121.8(3) . . ?
C35 C36 C31 118.6(3) . . ?
C38 C37 C30 120.9(3) . . ?
C42 C37 C30 119.9(3) . . ?
C42 C37 C38 119.2(3) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C43 119.6(2) . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 C43 119.7(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 C44 120.8(2) . . ?
C42 C41 C44 118.7(3) . . ?
C37 C42 C41 120.1(3) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
O5 C43 O6 127.4(3) . . ?
O5 C43 C39 118.1(2) . . ?
O6 C43 C39 114.6(2) . . ?
O7 C44 O8 127.2(3) . . ?
O7 C44 C41 116.8(3) . . ?
O8 C44 C41 116.0(2) . . ?
C45 O9 Cu1 131.2(2) . . ?
C45 N1 C47 119.7(3) . . ?
C45 N1 C48 123.4(4) . . ?
C48 N1 C47 115.7(4) . . ?
O9 C45 N1 120.7(3) . . ?
O9 C45 C46 121.4(3) . . ?
N1 C45 C46 117.8(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C48 H48A 109.5 . . ?
N1 C48 H48B 109.5 . . ?
N1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O10 Cu2 128.3(2) . . ?
C49 N2 C51 135.4(6) . . ?
C49 N2 C52 111.4(5) . . ?
C51 N2 C52 113.1(6) . . ?
O10 C49 N2 127.7(5) . . ?
O10 C49 C50 119.8(5) . . ?
N2 C49 C50 112.5(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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 Cu2 2.6598(5) . ?
Cu1 O1 1.953(2) . ?
Cu1 O3 1.9580(19) 4_676 ?
Cu1 O6 1.958(2) 2_656 ?
Cu1 O8 1.947(2) 3_667 ?
Cu1 O9 2.120(2) . ?
Cu2 O2 1.9765(19) . ?
Cu2 O4 1.9663(19) 4_676 ?
Cu2 O5 1.961(2) 2_656 ?
Cu2 O7 1.9806(19) 3_667 ?
Cu2 O10 2.133(2) . ?
O1 C21 1.262(4) . ?
O2 C21 1.246(3) . ?
O3 C22 1.266(3) . ?
O4 C22 1.250(4) . ?
O5 C43 1.254(3) . ?
O6 C43 1.259(3) . ?
O7 C44 1.252(3) . ?
O8 C44 1.254(4) . ?
C1 C2 1.415(5) . ?
C1 C14 1.391(5) . ?
C1 C23 1.495(4) . ?
C2 C3 1.425(5) . ?
C2 C7 1.444(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.355(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.430(5) . ?
C7 C8 1.408(4) . ?
C8 C9 1.407(4) . ?
C8 C15 1.507(4) . ?
C9 C10 1.437(5) . ?
C9 C14 1.448(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.344(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.358(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.437(5) . ?
C15 C16 1.387(4) . ?
C15 C20 1.397(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 C18 1.376(4) . ?
C17 C21 1.493(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 C20 1.392(4) . ?
C19 C22 1.493(4) . ?
C20 H20 0.9500 . ?
C23 C24 1.393(4) . ?
C23 C36 1.412(4) . ?
C24 C25 1.436(4) . ?
C24 C29 1.434(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.348(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.420(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.424(4) . ?
C29 C30 1.409(4) . ?
C30 C31 1.396(4) . ?
C30 C37 1.501(4) . ?
C31 C32 1.434(4) . ?
C31 C36 1.443(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.353(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.426(4) . ?
C37 C38 1.394(4) . ?
C37 C42 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(4) . ?
C39 C40 1.382(4) . ?
C39 C43 1.496(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(4) . ?
C41 C42 1.398(4) . ?
C41 C44 1.501(4) . ?
C42 H42 0.9500 . ?
O9 C45 1.233(4) . ?
N1 C45 1.343(5) . ?
N1 C47 1.452(6) . ?
N1 C48 1.441(6) . ?
C45 C46 1.499(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O10 C49 1.226(5) . ?
N2 C49 1.250(6) . ?
N2 C51 1.409(7) . ?
N2 C52 1.596(8) . ?
C49 C50 1.525(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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 O1 C21 O2 -5.7(4) . . . . ?
Cu1 O1 C21 C17 174.7(2) . . . . ?
Cu1 O3 C22 O4 5.4(4) 4_575 . . . ?
Cu1 O3 C22 C19 -173.47(19) 4_575 . . . ?
Cu1 O6 C43 O5 -11.6(4) 2_646 . . . ?
Cu1 O6 C43 C39 167.08(18) 2_646 . . . ?
Cu1 O8 C44 O7 6.8(4) 3_667 . . . ?
Cu1 O8 C44 C41 -172.19(18) 3_667 . . . ?
Cu1 O9 C45 N1 139.3(3) . . . . ?
Cu1 O9 C45 C46 -40.6(4) . . . . ?
Cu2 O2 C21 O1 -2.8(4) . . . . ?
Cu2 O2 C21 C17 176.79(19) . . . . ?
Cu2 O4 C22 O3 -0.5(4) 4_575 . . . ?
Cu2 O4 C22 C19 178.30(19) 4_575 . . . ?
Cu2 O5 C43 O6 0.6(4) 2_646 . . . ?
Cu2 O5 C43 C39 -178.07(18) 2_646 . . . ?
Cu2 O7 C44 O8 -4.7(4) 3_667 . . . ?
Cu2 O7 C44 C41 174.35(17) 3_667 . . . ?
Cu2 O10 C49 N2 -118.2(4) . . . . ?
Cu2 O10 C49 C50 62.0(5) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C1 C2 C7 C6 -178.3(3) . . . . ?
C1 C2 C7 C8 0.9(4) . . . . ?
C1 C23 C24 C25 -1.7(5) . . . . ?
C1 C23 C24 C29 180.0(3) . . . . ?
C1 C23 C36 C31 -179.1(3) . . . . ?
C1 C23 C36 C35 1.2(5) . . . . ?
C2 C1 C14 C9 0.4(4) . . . . ?
C2 C1 C14 C13 -179.1(3) . . . . ?
C2 C1 C23 C24 81.2(4) . . . . ?
C2 C1 C23 C36 -100.3(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C7 C8 C9 0.1(4) . . . . ?
C2 C7 C8 C15 179.9(2) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C3 C2 C7 C8 179.2(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C5 C6 C7 C8 -179.1(3) . . . . ?
C6 C7 C8 C9 179.3(3) . . . . ?
C6 C7 C8 C15 -0.9(4) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C7 C8 C9 C10 176.3(3) . . . . ?
C7 C8 C9 C14 -0.9(4) . . . . ?
C7 C8 C15 C16 -61.0(4) . . . . ?
C7 C8 C15 C20 117.7(3) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
C8 C9 C14 C1 0.6(4) . . . . ?
C8 C9 C14 C13 -179.8(3) . . . . ?
C8 C15 C16 C17 178.1(3) . . . . ?
C8 C15 C20 C19 -177.6(3) . . . . ?
C9 C8 C15 C16 118.7(3) . . . . ?
C9 C8 C15 C20 -62.5(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C9 C14 C1 -176.7(3) . . . . ?
C10 C9 C14 C13 2.9(4) . . . . ?
C10 C11 C12 C13 2.1(6) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C1 177.4(3) . . . . ?
C12 C13 C14 C9 -2.2(5) . . . . ?
C14 C1 C2 C3 -179.4(3) . . . . ?
C14 C1 C2 C7 -1.2(4) . . . . ?
C14 C1 C23 C24 -97.0(4) . . . . ?
C14 C1 C23 C36 81.5(4) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
C15 C8 C9 C10 -3.5(4) . . . . ?
C15 C8 C9 C14 179.4(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 C17 C21 -179.6(3) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C16 C17 C21 O1 25.3(4) . . . . ?
C16 C17 C21 O2 -154.3(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C17 C18 C19 C22 -178.4(3) . . . . ?
C18 C17 C21 O1 -154.1(3) . . . . ?
C18 C17 C21 O2 26.3(4) . . . . ?
C18 C19 C20 C15 -0.9(5) . . . . ?
C18 C19 C22 O3 36.2(4) . . . . ?
C18 C19 C22 O4 -142.7(3) . . . . ?
C20 C15 C16 C17 -0.7(5) . . . . ?
C20 C19 C22 O3 -142.2(3) . . . . ?
C20 C19 C22 O4 38.9(4) . . . . ?
C21 C17 C18 C19 179.9(3) . . . . ?
C22 C19 C20 C15 177.4(3) . . . . ?
C23 C1 C2 C3 2.4(4) . . . . ?
C23 C1 C2 C7 -179.4(3) . . . . ?
C23 C1 C14 C9 178.6(3) . . . . ?
C23 C1 C14 C13 -1.0(4) . . . . ?
C23 C24 C25 C26 -178.6(3) . . . . ?
C23 C24 C29 C28 177.7(3) . . . . ?
C23 C24 C29 C30 -1.4(5) . . . . ?
C24 C23 C36 C31 -0.6(5) . . . . ?
C24 C23 C36 C35 179.7(4) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C24 C29 C30 C31 0.5(5) . . . . ?
C24 C29 C30 C37 -179.1(3) . . . . ?
C25 C24 C29 C28 -0.7(5) . . . . ?
C25 C24 C29 C30 -179.8(3) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C27 C28 C29 C24 0.6(5) . . . . ?
C27 C28 C29 C30 179.7(3) . . . . ?
C28 C29 C30 C31 -178.6(3) . . . . ?
C28 C29 C30 C37 1.9(5) . . . . ?
C29 C24 C25 C26 -0.2(5) . . . . ?
C29 C30 C31 C32 -177.3(3) . . . . ?
C29 C30 C31 C36 0.3(5) . . . . ?
C29 C30 C37 C38 -118.4(3) . . . . ?
C29 C30 C37 C42 61.8(4) . . . . ?
C30 C31 C32 C33 178.8(4) . . . . ?
C30 C31 C36 C23 -0.3(5) . . . . ?
C30 C31 C36 C35 179.4(3) . . . . ?
C30 C37 C38 C39 -178.2(3) . . . . ?
C30 C37 C42 C41 -177.9(3) . . . . ?
C31 C30 C37 C38 62.1(4) . . . . ?
C31 C30 C37 C42 -117.8(3) . . . . ?
C31 C32 C33 C34 0.8(7) . . . . ?
C32 C31 C36 C23 177.5(3) . . . . ?
C32 C31 C36 C35 -2.8(5) . . . . ?
C32 C33 C34 C35 -1.0(8) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
C34 C35 C36 C23 -177.6(4) . . . . ?
C34 C35 C36 C31 2.7(6) . . . . ?
C36 C23 C24 C25 179.8(3) . . . . ?
C36 C23 C24 C29 1.5(5) . . . . ?
C36 C31 C32 C33 1.1(5) . . . . ?
C37 C30 C31 C32 2.2(5) . . . . ?
C37 C30 C31 C36 179.9(3) . . . . ?
C37 C38 C39 C40 -4.1(4) . . . . ?
C37 C38 C39 C43 173.3(3) . . . . ?
C38 C37 C42 C41 2.2(4) . . . . ?
C38 C39 C40 C41 2.5(4) . . . . ?
C38 C39 C43 O5 32.0(4) . . . . ?
C38 C39 C43 O6 -146.9(3) . . . . ?
C39 C40 C41 C42 1.4(4) . . . . ?
C39 C40 C41 C44 -178.1(3) . . . . ?
C40 C39 C43 O5 -150.6(3) . . . . ?
C40 C39 C43 O6 30.6(4) . . . . ?
C40 C41 C42 C37 -3.9(4) . . . . ?
C40 C41 C44 O7 31.5(4) . . . . ?
C40 C41 C44 O8 -149.4(3) . . . . ?
C42 C37 C38 C39 1.7(4) . . . . ?
C42 C41 C44 O7 -148.1(3) . . . . ?
C42 C41 C44 O8 31.1(4) . . . . ?
C43 C39 C40 C41 -174.9(3) . . . . ?
C44 C41 C42 C37 175.7(3) . . . . ?
C47 N1 C45 O9 3.4(5) . . . . ?
C47 N1 C45 C46 -176.7(3) . . . . ?
C48 N1 C45 O9 169.9(4) . . . . ?
C48 N1 C45 C46 -10.2(6) . . . . ?
C51 N2 C49 O10 -173.3(5) . . . . ?
C51 N2 C49 C50 6.5(8) . . . . ?
C52 N2 C49 O10 3.0(6) . . . . ?
C52 N2 C49 C50 -177.2(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.9999 1.0000 -0.0536 0.0627 0.0763
0.0000 -0.9999 -1.0000 0.0536 -0.0627 -0.0763
-2.9998 2.0012 -4.9999 -0.0099 -0.0094 -0.6989
2.9998 -2.0012 4.9999 0.0099 0.0094 0.6989
-0.0001 -5.0007 2.9999 -0.2194 -0.1353 0.2731
0.0001 5.0007 -2.9999 0.2194 0.1353 -0.2731
1.9999 -5.0005 -1.0000 0.2437 -0.2384 0.1318
-1.9999 5.0005 1.0000 -0.2437 0.2384 -0.1318
6.0000 12.9998 1.0001 0.6928 0.5055 0.5676
-6.0000 -12.9998 -1.0001 -0.6928 -0.5055 -0.5676
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 -0.500 0.000 -0.245 997.5 279.3 '6 C4H9N1O1'
2 0.000 0.500 -0.384 997.5 279.3 '6 C4H9N1O1'
