#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:00:21 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127208.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_7127208
loop_
_publ_author_name
'Fishburn, Mitchell G.'
'Skelton, Dayne R.'
'Telfer, Shane G.'
'Wagner, Pawel'
'Richardson, Christopher'
_publ_section_title
;
 Second-order programming the synthesis of metal-organic frameworks.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12355
_journal_page_last               12358
_journal_paper_doi               10.1039/d0cc05451h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C35 H30 N4 O8'
_chemical_formula_sum            'C35 H30 N4 O8'
_chemical_formula_weight         634.63
_chemical_name_systematic
'Dimethyl 2-(((1-(4,4'-bis(methoxycarbonyl)-[1,1'-biphenyl]-2-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)-[1,1'-biphenyl]-4,4'-dicarboxylate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.515(2)
_cell_angle_beta                 101.132(2)
_cell_angle_gamma                96.424(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5406(3)
_cell_length_b                   10.8847(2)
_cell_length_c                   13.6301(4)
_cell_measurement_reflns_used    27521
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      30.2840
_cell_measurement_theta_min      2.2360
_cell_volume                     1516.65(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 'HyPix Bantam HPC 3000'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00-141.53  368
  2  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00 137.28  368
  3  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00  60.00  368
  4  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00 -30.00  368
  5  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00-102.91  368
  6  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00   0.00  368
  7  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00   0.00  368
  8  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00-180.00  368
  9  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00  30.00  368
 10  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00-150.00  368
 11  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00 -60.00  368
 12  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00 120.00  368
 13  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00 -16.66  368
 14  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00-124.70  368
 15  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00 -90.00  368
 16  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00  82.70  368
 17  ω    -74.00  16.00   0.50   10.00    --   20.00  54.00 150.00  180
 18  ω    -74.00 110.00   0.50   10.00    --   20.00  54.00 105.01  368
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (Paciorek et al (1999). Acta A55, 543-557)'
_diffrn_orient_matrix_UB_11      0.0191132000
_diffrn_orient_matrix_UB_12      -0.0531877000
_diffrn_orient_matrix_UB_13      -0.0238412000
_diffrn_orient_matrix_UB_21      0.0333206000
_diffrn_orient_matrix_UB_22      0.0385422000
_diffrn_orient_matrix_UB_23      -0.0290568000
_diffrn_orient_matrix_UB_31      0.0575222000
_diffrn_orient_matrix_UB_32      0.0056466000
_diffrn_orient_matrix_UB_33      0.0378199000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79549
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.247
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018) 
Analytical numeric absorption correction using a multifaceted crystal model
 based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897). 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       'faceted block'
_exptl_crystal_F_000             664
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol / dichloromethane'
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+0.2874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5927
_reflns_number_total             8018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05451h3.cif
_cod_data_source_block           exp_197_mf2
_cod_depositor_comments
'Adding full bibliography for 7127207--7127208.cif.'
_cod_database_code               7127208
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C35 H30 N4 O8'
_chemical_oxdiff_usercomment     'Triazole recollection in 40.47a'
_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.
;
_diffrn_oxdiff_digest_frames
;
018d9513798eabc009664e598c164744d306436010f
;
_diffrn_oxdiff_digest_hkl
;
01a066a2cbc48b75db1b9deb1b24896839d75f
;
_reflns_odcompleteness_completeness 98.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.07
_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 Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C20(H20),
 C25(H25), C26(H26), C28(H28), C31(H31), C32(H32), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C46(H46A,H46B,
 H46C)
;
_olex2_exptl_crystal_mounting_method 'Mitegen mount + Paratone'
_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.18876(12) 0.40167(12) 0.14925(9) 0.0337(3) Uani 1 1 d . . . . .
C2 C 0.32209(12) 0.41077(12) 0.14212(9) 0.0325(3) Uani 1 1 d . . . . .
C3 C 0.39270(12) 0.52924(12) 0.15003(10) 0.0342(3) Uani 1 1 d . . . . .
H3 H 0.481165 0.536737 0.148957 0.041 Uiso 1 1 calc R . . . .
C4 C 0.33266(13) 0.63621(12) 0.15950(9) 0.0350(3) Uani 1 1 d . . . . .
C5 C 0.20123(13) 0.62775(13) 0.16365(11) 0.0403(3) Uani 1 1 d . . . . .
H5 H 0.160823 0.698907 0.169480 0.048 Uiso 1 1 calc R . . . .
C6 C 0.13165(13) 0.51035(13) 0.15887(11) 0.0394(3) Uani 1 1 d . . . . .
H6 H 0.043898 0.504107 0.162205 0.047 Uiso 1 1 calc R . . . .
C7 C 0.10522(12) 0.27941(12) 0.14012(10) 0.0347(3) Uani 1 1 d . . . . .
C8 C -0.01329(13) 0.25857(13) 0.07115(11) 0.0419(3) Uani 1 1 d . . . . .
H8 H -0.040063 0.321722 0.033047 0.050 Uiso 1 1 calc R . . . .
C9 C -0.09175(14) 0.14517(13) 0.05857(12) 0.0445(3) Uani 1 1 d . . . . .
H9 H -0.169907 0.132647 0.011583 0.053 Uiso 1 1 calc R . . . .
C10 C -0.05449(13) 0.04991(12) 0.11569(10) 0.0375(3) Uani 1 1 d . . . . .
C11 C 0.06079(14) 0.07145(13) 0.18784(11) 0.0422(3) Uani 1 1 d . . . . .
H11 H 0.085039 0.009690 0.228381 0.051 Uiso 1 1 calc R . . . .
C12 C 0.13972(13) 0.18478(13) 0.19952(11) 0.0417(3) Uani 1 1 d . . . . .
H12 H 0.216806 0.197887 0.247686 0.050 Uiso 1 1 calc R . . . .
C13 C -0.13967(14) -0.07241(13) 0.09478(11) 0.0408(3) Uani 1 1 d . . . . .
O14 O -0.09175(10) -0.15848(10) 0.15028(8) 0.0487(3) Uani 1 1 d . . . . .
C15 C -0.16901(16) -0.27992(14) 0.13372(13) 0.0501(4) Uani 1 1 d . . . . .
H15A H -0.178879 -0.312691 0.064806 0.075 Uiso 1 1 calc GR . . . .
H15B H -0.253363 -0.272571 0.148647 0.075 Uiso 1 1 calc GR . . . .
H15C H -0.125929 -0.334908 0.176751 0.075 Uiso 1 1 calc GR . . . .
O16 O -0.24017(11) -0.09183(10) 0.03304(10) 0.0599(3) Uani 1 1 d . . . . .
N17 N 0.38035(11) 0.30382(11) 0.12617(9) 0.0366(2) Uani 1 1 d . . . . .
H17 H 0.3268(17) 0.2421(18) 0.0980(14) 0.057(5) Uiso 1 1 d . . . . .
C18 C 0.49999(13) 0.31108(13) 0.08622(10) 0.0369(3) Uani 1 1 d . . . . .
H18A H 0.498612 0.375093 0.040512 0.044 Uiso 1 1 calc R . . . .
H18B H 0.502258 0.232556 0.048077 0.044 Uiso 1 1 calc R . . . .
N19 N 0.77209(10) 0.35187(10) 0.30068(8) 0.0328(2) Uani 1 1 d . . . . .
C20 C 0.64820(12) 0.30077(12) 0.26075(9) 0.0333(3) Uani 1 1 d . . . . .
H20 H 0.592965 0.250117 0.290697 0.040 Uiso 1 1 calc R . . . .
C21 C 0.62158(12) 0.33961(11) 0.16684(9) 0.0324(3) Uani 1 1 d . . . . .
N22 N 0.72937(11) 0.41272(11) 0.15340(9) 0.0406(3) Uani 1 1 d . . . . .
N23 N 0.82151(11) 0.42034(12) 0.23476(9) 0.0416(3) Uani 1 1 d . . . . .
C24 C 0.82488(12) 0.42200(12) 0.48404(10) 0.0350(3) Uani 1 1 d . . . . .
C25 C 0.90207(14) 0.40745(14) 0.57742(11) 0.0435(3) Uani 1 1 d . . . . .
H25 H 0.894489 0.457829 0.633805 0.052 Uiso 1 1 calc R . . . .
C26 C 0.98888(14) 0.32106(14) 0.58868(11) 0.0444(3) Uani 1 1 d . . . . .
H26 H 1.035866 0.312306 0.652336 0.053 Uiso 1 1 calc R . . . .
C27 C 1.00678(13) 0.24710(13) 0.50594(11) 0.0385(3) Uani 1 1 d . . . . .
C28 C 0.93669(12) 0.26293(13) 0.41106(10) 0.0368(3) Uani 1 1 d . . . . .
H28 H 0.950608 0.217107 0.354465 0.044 Uiso 1 1 calc R . . . .
C29 C 0.84607(12) 0.34694(12) 0.40068(10) 0.0332(3) Uani 1 1 d . . . . .
C30 C 0.72969(12) 0.51380(12) 0.48067(10) 0.0345(3) Uani 1 1 d . . . . .
C31 C 0.68158(13) 0.54451(13) 0.56748(10) 0.0393(3) Uani 1 1 d . . . . .
H31 H 0.705606 0.503375 0.624122 0.047 Uiso 1 1 calc R . . . .
C32 C 0.59924(13) 0.63462(13) 0.57047(10) 0.0399(3) Uani 1 1 d . . . . .
H32 H 0.571713 0.655846 0.629674 0.048 Uiso 1 1 calc R . . . .
C33 C 0.55747(13) 0.69357(12) 0.48546(10) 0.0365(3) Uani 1 1 d . . . . .
C34 C 0.60148(13) 0.66195(13) 0.39789(10) 0.0384(3) Uani 1 1 d . . . . .
H34 H 0.572580 0.699420 0.340118 0.046 Uiso 1 1 calc R . . . .
C35 C 0.68790(13) 0.57518(13) 0.39616(10) 0.0373(3) Uani 1 1 d . . . . .
H35 H 0.718691 0.557420 0.337805 0.045 Uiso 1 1 calc R . . . .
C36 C 0.46497(14) 0.78704(13) 0.48928(11) 0.0404(3) Uani 1 1 d . . . . .
O37 O 0.40586(11) 0.80973(11) 0.39800(8) 0.0560(3) Uani 1 1 d . . . . .
C38 C 0.31021(18) 0.89604(18) 0.39516(15) 0.0624(5) Uani 1 1 d . . . . .
H38A H 0.265173 0.897375 0.327018 0.094 Uiso 1 1 calc GR . . . .
H38B H 0.353414 0.977759 0.421166 0.094 Uiso 1 1 calc GR . . . .
H38C H 0.248713 0.870123 0.435419 0.094 Uiso 1 1 calc GR . . . .
O39 O 0.44468(13) 0.83664(11) 0.56618(9) 0.0581(3) Uani 1 1 d . . . . .
C40 C 1.09745(14) 0.15079(14) 0.51650(12) 0.0437(3) Uani 1 1 d . . . . .
O41 O 1.14778(11) 0.14217(10) 0.61314(8) 0.0508(3) Uani 1 1 d . . . . .
C42 C 1.23561(17) 0.05080(16) 0.63439(14) 0.0587(4) Uani 1 1 d . . . . .
H42A H 1.309491 0.069169 0.603952 0.088 Uiso 1 1 calc GR . . . .
H42B H 1.191256 -0.030269 0.607590 0.088 Uiso 1 1 calc GR . . . .
H42C H 1.264572 0.052632 0.705797 0.088 Uiso 1 1 calc GR . . . .
O43 O 1.12051(13) 0.08766(13) 0.44752(9) 0.0685(4) Uani 1 1 d . . . . .
C44 C 0.41549(14) 0.75797(12) 0.16368(10) 0.0379(3) Uani 1 1 d . . . . .
O45 O 0.34607(11) 0.85390(9) 0.15634(10) 0.0560(3) Uani 1 1 d . . . . .
C46 C 0.4220(2) 0.97504(15) 0.16231(18) 0.0737(6) Uani 1 1 d . . . . .
H46A H 0.478065 0.973008 0.114600 0.111 Uiso 1 1 calc GR . . . .
H46B H 0.473856 0.995845 0.228866 0.111 Uiso 1 1 calc GR . . . .
H46C H 0.364276 1.036369 0.147397 0.111 Uiso 1 1 calc GR . . . .
O47 O 0.53223(10) 0.76974(9) 0.17232(9) 0.0494(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
-2 2 19 0.0991
-5 15 0 0.1712
-10 9 -8 0.1562
13 5 -3 0.1153
-6 0 19 0.1107
-13 0 13 0.1043
4 0 -19 0.1207
8 8 -15 0.1251
14 -1 3 0.1180
-12 9 8 0.1492
13 -5 4 0.1313
6 -8 -15 0.1324
7 -13 7 0.1365
-3 -14 -1 0.1275
-9 -8 -7 0.1341
-5 -7 17 0.1388
4 -5 17 0.1431
12 -9 -8 0.0938
13 6 -7 0.1251
1 14 6 0.1641
4 7 -17 0.1499
12 0 -15 0.1074
-13 -5 3 0.0860
-13 2 -5 0.1313
12 -2 -14 0.1082
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
C2 C1 C7 122.19(11) . . ?
C6 C1 C2 118.98(12) . . ?
C6 C1 C7 118.71(11) . . ?
C3 C2 C1 118.40(12) . . ?
N17 C2 C1 120.55(11) . . ?
N17 C2 C3 121.05(12) . . ?
C4 C3 C2 121.16(12) . . ?
C3 C4 C44 116.96(12) . . ?
C5 C4 C3 120.62(12) . . ?
C5 C4 C44 122.42(12) . . ?
C4 C5 C6 118.42(13) . . ?
C5 C6 C1 122.34(12) . . ?
C8 C7 C1 119.31(12) . . ?
C8 C7 C12 118.09(12) . . ?
C12 C7 C1 122.59(11) . . ?
C9 C8 C7 120.98(13) . . ?
C8 C9 C10 120.51(12) . . ?
C9 C10 C11 119.01(12) . . ?
C9 C10 C13 117.97(12) . . ?
C11 C10 C13 123.01(13) . . ?
C12 C11 C10 120.25(13) . . ?
C11 C12 C7 121.06(12) . . ?
O14 C13 C10 112.95(11) . . ?
O16 C13 C10 123.57(13) . . ?
O16 C13 O14 123.46(13) . . ?
C13 O14 C15 116.06(11) . . ?
C2 N17 C18 120.20(11) . . ?
N17 C18 C21 113.04(11) . . ?
C20 N19 N23 110.59(10) . . ?
C20 N19 C29 128.26(11) . . ?
N23 N19 C29 121.02(10) . . ?
N19 C20 C21 105.13(11) . . ?
C20 C21 C18 129.77(12) . . ?
N22 C21 C18 122.07(11) . . ?
N22 C21 C20 108.15(11) . . ?
N23 N22 C21 109.27(11) . . ?
N22 N23 N19 106.86(10) . . ?
C25 C24 C29 115.86(12) . . ?
C25 C24 C30 118.23(12) . . ?
C29 C24 C30 125.92(12) . . ?
C26 C25 C24 122.40(13) . . ?
C25 C26 C27 120.70(13) . . ?
C26 C27 C28 118.70(13) . . ?
C26 C27 C40 121.70(13) . . ?
C28 C27 C40 119.60(13) . . ?
C29 C28 C27 120.28(12) . . ?
C24 C29 N19 121.40(11) . . ?
C28 C29 N19 116.63(11) . . ?
C28 C29 C24 121.95(12) . . ?
C31 C30 C24 118.99(12) . . ?
C35 C30 C24 123.56(12) . . ?
C35 C30 C31 117.42(12) . . ?
C32 C31 C30 121.42(13) . . ?
C31 C32 C33 120.35(12) . . ?
C32 C33 C34 118.99(12) . . ?
C32 C33 C36 119.44(12) . . ?
C34 C33 C36 121.56(12) . . ?
C35 C34 C33 120.58(13) . . ?
C34 C35 C30 121.18(12) . . ?
O37 C36 C33 112.54(12) . . ?
O39 C36 C33 124.08(14) . . ?
O39 C36 O37 123.38(13) . . ?
C36 O37 C38 115.98(12) . . ?
O41 C40 C27 111.13(13) . . ?
O43 C40 C27 124.58(14) . . ?
O43 C40 O41 124.27(14) . . ?
C40 O41 C42 117.01(13) . . ?
O45 C44 C4 112.83(12) . . ?
O47 C44 C4 124.13(13) . . ?
O47 C44 O45 123.04(13) . . ?
C44 O45 C46 115.21(13) . . ?
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
C1 C2 1.4204(18) . ?
C1 C6 1.3945(19) . ?
C1 C7 1.4937(17) . ?
C2 C3 1.4003(17) . ?
C2 N17 1.3969(17) . ?
C3 C4 1.3948(18) . ?
C4 C5 1.3905(19) . ?
C4 C44 1.4939(18) . ?
C5 C6 1.3905(19) . ?
C7 C8 1.3947(18) . ?
C7 C12 1.3965(18) . ?
C8 C9 1.3858(19) . ?
C9 C10 1.3912(19) . ?
C10 C11 1.3918(19) . ?
C10 C13 1.4946(18) . ?
C11 C12 1.3883(19) . ?
C13 O14 1.3323(17) . ?
C13 O16 1.2053(17) . ?
O14 C15 1.4500(17) . ?
N17 C18 1.4638(17) . ?
C18 C21 1.5032(17) . ?
N19 C20 1.3514(16) . ?
N19 N23 1.3540(15) . ?
N19 C29 1.4419(16) . ?
C20 C21 1.3671(18) . ?
C21 N22 1.3633(16) . ?
N22 N23 1.3159(16) . ?
C24 C25 1.4028(19) . ?
C24 C29 1.4146(18) . ?
C24 C30 1.4903(18) . ?
C25 C26 1.381(2) . ?
C26 C27 1.389(2) . ?
C27 C28 1.3938(19) . ?
C27 C40 1.4925(19) . ?
C28 C29 1.3900(18) . ?
C30 C31 1.4059(18) . ?
C30 C35 1.3993(18) . ?
C31 C32 1.3837(19) . ?
C32 C33 1.3898(19) . ?
C33 C34 1.3940(19) . ?
C33 C36 1.4905(19) . ?
C34 C35 1.3855(19) . ?
C36 O37 1.3344(18) . ?
C36 O39 1.2080(17) . ?
O37 C38 1.4502(18) . ?
C40 O41 1.3365(18) . ?
C40 O43 1.1997(18) . ?
O41 C42 1.4415(18) . ?
C44 O45 1.3397(17) . ?
C44 O47 1.2045(17) . ?
O45 C46 1.4517(19) . ?
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
-1.9654 2.0193 19.0216 -0.5985 -0.5404 0.6177
-5.0042 15.0377 0.0011 -0.8955 0.4128 -0.2029
-10.0313 9.0159 -8.0062 -0.4804 0.2459 -0.8289
13.0197 5.0118 -3.0071 0.0540 0.7144 0.6635
-5.9734 0.0138 19.0227 -0.5684 -0.7512 0.3759
-12.9982 0.0085 13.0181 -0.5593 -0.8110 -0.2553
3.9697 -0.0140 -19.0222 0.5301 0.6845 -0.4911
7.9877 8.0098 -15.0190 0.0847 1.0113 -0.0633
14.0314 -0.9989 2.9994 0.2498 0.3419 0.9149
-12.0033 9.0278 8.0121 -0.9006 -0.2848 -0.3365
13.0302 -5.0084 4.0008 0.4200 0.1249 0.8726
5.9787 -8.0311 -15.0181 0.8995 0.3261 -0.2694
7.0225 -13.0271 7.0060 0.6601 -0.4717 0.5954
-3.0122 -14.0367 -1.0000 0.7128 -0.6123 -0.2903
-9.0331 -8.0266 -7.0050 0.4213 -0.4068 -0.8299
-4.9779 -7.0055 17.0204 -0.1283 -0.9304 0.3178
4.0394 -4.9995 17.0178 -0.0626 -0.5526 0.8477
12.0033 -9.0278 -8.0121 0.9006 0.2848 0.3365
13.0121 6.0113 -7.0116 0.0961 0.8690 0.5173
1.0184 14.0403 6.0061 -0.8705 0.4006 0.3650
3.9760 7.0054 -17.0201 0.1092 0.8970 -0.3754
11.9924 -0.0101 -15.0200 0.5878 0.8356 0.1217
-13.0197 -5.0118 3.0071 -0.0540 -0.7144 -0.6635
-13.0332 2.0000 -5.0019 -0.2362 -0.2119 -0.9276
11.9938 -2.0145 -14.0189 0.6706 0.7293 0.1483
