#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:56:49 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126352.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_7126352
loop_
_publ_author_name
'Xue, Guodong'
'Hu, Xiaoguang'
'Chen, Hanjiao'
'Ge, Lingbing'
'Wang, Wenxiang'
'Xiong, Jingyuan'
'Miao, Fang'
'Zheng, Yonghao'
_publ_section_title
;
 Understanding the nature of quinoidal and zwitterionic states in
 carbazole-based diradicals.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5143
_journal_page_last               5146
_journal_paper_doi               10.1039/d0cc01948h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C48 H64.61 N O2'
_chemical_formula_sum            'C48 H65 N O2'
_chemical_formula_weight         688.01
_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             2019-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-13 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7639(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1364(3)
_cell_length_b                   17.5731(4)
_cell_length_c                   22.0778(4)
_cell_measurement_reflns_used    7212
_cell_measurement_temperature    293.32(18)
_cell_measurement_theta_max      71.0650
_cell_measurement_theta_min      3.6750
_cell_volume                     4703.15(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_environment      air
_diffrn_ambient_temperature      293.32(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_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    -53.00  31.00   1.00    2.58    --  -36.17  57.00 120.00   84
  2  ω   -103.00 -19.00   1.00    2.58    --  -36.17 -57.00 150.00   84
  3  ω   -104.00  -9.00   1.00    2.58    --  -36.17 -77.00-120.00   95
  4  ω      7.00 108.00   1.00    2.58    --   36.17  19.00 -60.00  101
  5  ω     19.00 103.00   1.00    2.58    --   36.17  57.00   0.00   84
  6  ω     23.00  90.00   1.00    2.58    --   36.17-125.00-180.00   67
  7  ω     91.00 176.00   1.00   10.31    --  108.71  61.00 120.00   85
  8  ω     40.00 126.00   1.00   10.31    --  108.71 -45.00-150.00   86
  9  ω     42.00 127.00   1.00   10.31    --  108.71 -61.00 -60.00   85
 10  ω     39.00 109.00   1.00   10.31    --  108.71 -94.00   0.00   70
 11  ω     39.00 115.00   1.00   10.31    --  108.71-111.00 -90.00   76
 12  ω     39.00 109.00   1.00   10.31    --  108.71 -94.00 -60.00   70
 13  ω     39.00 178.00   1.00   10.31    --  108.71   0.00  90.00  139
 14  ω   -104.00 -20.00   1.00    2.58    --  -36.17 -77.00  60.00   84
 15  ω    -53.00  31.00   1.00    2.58    --  -36.17  57.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1254339000
_diffrn_orient_matrix_UB_12      0.0064764000
_diffrn_orient_matrix_UB_13      0.0067149000
_diffrn_orient_matrix_UB_21      -0.0160511000
_diffrn_orient_matrix_UB_22      0.0174569000
_diffrn_orient_matrix_UB_23      -0.0682326000
_diffrn_orient_matrix_UB_31      -0.0127417000
_diffrn_orient_matrix_UB_32      -0.0856547000
_diffrn_orient_matrix_UB_33      -0.0134060000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26933
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.896
_diffrn_reflns_theta_min         4.009
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9218
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0711
_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)+(0.1312P)²+0.9699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6584
_reflns_number_total             9218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01948h2.cif
_cod_data_source_block           Cb27OH
_cod_depositor_comments          'Adding full bibliography for 7126352.cif.'
_cod_original_cell_volume        4703.14(17)
_cod_database_code               7126352
_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   0.880
_shelx_estimated_absorpt_t_min   0.764
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C01E, C01F, C1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C01E \\sim C01F \\sim C1AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C01E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(HG)=Sof(HH)=Sof(HI)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(H00Y)=Sof(H0AA)=Sof(HE)=Sof(HF)=Sof(C01F)=Sof(H1AA)=Sof(HJ)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00Y(H00Y)
5.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C01A(H01,HD), C01F(H1AA,HJ), C01G(H2AA,HK), C0AA(H0AB,H0AC),
 C1AA(H1AB,H1AC)
5.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00N(H00N), C00P(H00P), C00S(H00S)
5.d Idealised Me refined as rotating group:
 C00X(H00C,H00D,H00L), C00Z(H00M,H00O,H00Q), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L), C014(H01M,H01N,H01O),
 C015(H01P,H01Q,H01R), C016(H01S,H01T,H01U), C017(H01V,H01W,H01X), C018(H01Y,H,
 HA), C019(H01Z,HB,HC), C01E(H0AA,HE,HF), C01E(HG,HH,HI), C2(H2A,H2B,H2C)
5.e Idealised tetrahedral OH refined as rotating group:
 O002(H002), O003(H003)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.422
_oxdiff_exptl_absorpt_empirical_full_min 0.715
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
N001 N 0.40081(14) 0.74052(10) 0.53603(8) 0.0537(4) Uani 1 1 d . . . . .
O002 O -0.24316(13) 0.71048(11) 0.32241(8) 0.0754(5) Uani 1 1 d . . . . .
H002 H -0.2737 0.6757 0.3398 0.113 Uiso 1 1 calc GR . . . .
O003 O 1.03155(13) 0.76859(11) 0.74956(8) 0.0739(5) Uani 1 1 d . . . . .
H003 H 1.0745 0.8046 0.7492 0.111 Uiso 1 1 calc GR . . . .
C004 C 0.47514(16) 0.79196(12) 0.56171(9) 0.0509(5) Uani 1 1 d . . . . .
C005 C 0.43957(16) 0.86662(12) 0.54867(8) 0.0498(4) Uani 1 1 d . . . . .
C006 C 0.31566(16) 0.78051(12) 0.50675(9) 0.0500(4) Uani 1 1 d . . . . .
C007 C -0.04961(18) 0.69496(12) 0.34405(10) 0.0560(5) Uani 1 1 d . . . . .
C008 C 0.33681(15) 0.85917(12) 0.51320(9) 0.0491(4) Uani 1 1 d . . . . .
C009 C 0.14558(17) 0.80485(13) 0.45147(9) 0.0530(5) Uani 1 1 d . . . . .
C00A C 0.93504(17) 0.84756(13) 0.67565(10) 0.0573(5) Uani 1 1 d . . . . .
C00B C 0.04266(17) 0.77844(13) 0.41867(9) 0.0540(5) Uani 1 1 d . . . . .
C00C C 0.74045(17) 0.82235(14) 0.65285(10) 0.0572(5) Uani 1 1 d . . . . .
C00D C -0.14965(17) 0.73182(13) 0.35577(9) 0.0556(5) Uani 1 1 d . . . . .
C00E C 0.22102(17) 0.75330(13) 0.47651(9) 0.0539(5) Uani 1 1 d . . . . .
H00E H 0.2084 0.7012 0.4731 0.065 Uiso 1 1 calc R . . . .
C00F C 0.57301(16) 0.77783(13) 0.59521(9) 0.0541(5) Uani 1 1 d . . . . .
H00F H 0.5958 0.7281 0.6029 0.065 Uiso 1 1 calc R . . . .
C00G C 0.04397(17) 0.71933(12) 0.37696(10) 0.0560(5) Uani 1 1 d . . . . .
H00G H 0.1106 0.6950 0.3708 0.067 Uiso 1 1 calc R . . . .
C00H C 0.26110(17) 0.91022(12) 0.48707(10) 0.0554(5) Uani 1 1 d . . . . .
H00H H 0.2740 0.9623 0.4897 0.067 Uiso 1 1 calc R . . . .
C00I C 0.16703(18) 0.88315(13) 0.45730(10) 0.0589(5) Uani 1 1 d . . . . .
H00I H 0.1161 0.9177 0.4405 0.071 Uiso 1 1 calc R . . . .
C00J C 0.74585(18) 0.76249(13) 0.69363(10) 0.0581(5) Uani 1 1 d . . . . .
H00J H 0.6824 0.7341 0.6990 0.070 Uiso 1 1 calc R . . . .
C00K C -0.05827(17) 0.81225(13) 0.42915(9) 0.0559(5) Uani 1 1 d . . . . .
H00K H -0.0603 0.8515 0.4573 0.067 Uiso 1 1 calc R . . . .
C00L C 0.63603(17) 0.83801(14) 0.61698(9) 0.0564(5) Uani 1 1 d . . . . .
C00M C -0.15623(17) 0.78966(13) 0.39911(9) 0.0559(5) Uani 1 1 d . . . . .
C00N C 0.50371(17) 0.92717(13) 0.57056(9) 0.0549(5) Uani 1 1 d . . . . .
H00N H 0.4815 0.9770 0.5625 0.066 Uiso 1 1 calc R . . . .
C00O C 0.84152(18) 0.74300(13) 0.72677(9) 0.0562(5) Uani 1 1 d . . . . .
C00P C 0.83503(17) 0.86409(13) 0.64479(10) 0.0575(5) Uani 1 1 d . . . . .
H00P H 0.8319 0.9047 0.6178 0.069 Uiso 1 1 calc R . . . .
C00Q C 0.93609(17) 0.78699(13) 0.71680(9) 0.0557(5) Uani 1 1 d . . . . .
C00R C 0.40970(19) 0.65870(13) 0.54138(10) 0.0603(5) Uani 1 1 d . . . . .
H00A H 0.4865 0.6446 0.5384 0.072 Uiso 1 1 calc R . . . .
H00B H 0.3687 0.6357 0.5073 0.072 Uiso 1 1 calc R . . . .
C00S C 0.60043(17) 0.91316(13) 0.60432(10) 0.0570(5) Uani 1 1 d . . . . .
H00S H 0.6428 0.9539 0.6190 0.068 Uiso 1 1 calc R . . . .
C00T C 0.8430(2) 0.67480(14) 0.77102(11) 0.0669(6) Uani 1 1 d . . . . .
C00U C -0.0437(2) 0.63146(15) 0.29624(12) 0.0704(6) Uani 1 1 d . . . . .
C00V C -0.26654(18) 0.82706(15) 0.41337(11) 0.0647(6) Uani 1 1 d . . . . .
C00W C 1.04016(19) 0.89285(16) 0.66230(12) 0.0694(6) Uani 1 1 d . . . . .
C00X C 0.8733(3) 0.70086(19) 0.83599(12) 0.0817(8) Uani 1 1 d . . . . .
H00C H 0.9432 0.7265 0.8370 0.123 Uiso 1 1 calc GR . . . .
H00D H 0.8780 0.6574 0.8623 0.123 Uiso 1 1 calc GR . . . .
H00L H 0.8176 0.7350 0.8493 0.123 Uiso 1 1 calc GR . . . .
C00Y C 0.3685(4) 0.62554(17) 0.59923(19) 0.1114(13) Uani 1 1 d . . . . .
H00Y H 0.4202 0.6457 0.6307 0.134 Uiso 0.609(7) 1 calc R . P A 1
C00Z C 0.0740(2) 0.60185(18) 0.29216(16) 0.0918(9) Uani 1 1 d . . . . .
H00M H 0.1217 0.6430 0.2821 0.138 Uiso 1 1 calc GR . . . .
H00O H 0.0757 0.5634 0.2613 0.138 Uiso 1 1 calc GR . . . .
H00Q H 0.0986 0.5805 0.3305 0.138 Uiso 1 1 calc GR . . . .
C010 C -0.3508(2) 0.7679(2) 0.43285(14) 0.0861(8) Uani 1 1 d . . . . .
H01A H -0.3682 0.7340 0.3997 0.129 Uiso 1 1 calc GR . . . .
H01B H -0.4167 0.7933 0.4443 0.129 Uiso 1 1 calc GR . . . .
H01C H -0.3202 0.7395 0.4668 0.129 Uiso 1 1 calc GR . . . .
C011 C -0.2519(2) 0.8833(2) 0.46569(14) 0.0904(9) Uani 1 1 d . . . . .
H01D H -0.2243 0.8571 0.5014 0.136 Uiso 1 1 calc GR . . . .
H01E H -0.3218 0.9062 0.4733 0.136 Uiso 1 1 calc GR . . . .
H01F H -0.2006 0.9222 0.4553 0.136 Uiso 1 1 calc GR . . . .
C012 C -0.0796(3) 0.6616(2) 0.23358(12) 0.0910(9) Uani 1 1 d . . . . .
H01G H -0.1560 0.6759 0.2331 0.136 Uiso 1 1 calc GR . . . .
H01H H -0.0695 0.6227 0.2038 0.136 Uiso 1 1 calc GR . . . .
H01I H -0.0358 0.7052 0.2244 0.136 Uiso 1 1 calc GR . . . .
C013 C -0.3122(2) 0.87231(19) 0.35817(13) 0.0835(8) Uani 1 1 d . . . . .
H01J H -0.2595 0.9101 0.3475 0.125 Uiso 1 1 calc GR . . . .
H01K H -0.3799 0.8967 0.3679 0.125 Uiso 1 1 calc GR . . . .
H01L H -0.3259 0.8384 0.3246 0.125 Uiso 1 1 calc GR . . . .
C014 C 1.0875(3) 0.9331(2) 0.71946(16) 0.0992(10) Uani 1 1 d . . . . .
H01M H 1.0862 0.9872 0.7131 0.149 Uiso 1 1 calc GR . . . .
H01N H 1.1621 0.9168 0.7279 0.149 Uiso 1 1 calc GR . . . .
H01O H 1.0437 0.9207 0.7532 0.149 Uiso 1 1 calc GR . . . .
C015 C 1.0169(2) 0.9548(2) 0.61493(16) 0.1024(11) Uani 1 1 d . . . . .
H01P H 0.9905 0.9319 0.5775 0.154 Uiso 1 1 calc GR . . . .
H01Q H 1.0835 0.9825 0.6085 0.154 Uiso 1 1 calc GR . . . .
H01R H 0.9619 0.9890 0.6290 0.154 Uiso 1 1 calc GR . . . .
C016 C 1.1269(2) 0.8396(2) 0.63654(16) 0.0967(10) Uani 1 1 d . . . . .
H01S H 1.1450 0.8001 0.6654 0.145 Uiso 1 1 calc GR . . . .
H01T H 1.1922 0.8682 0.6288 0.145 Uiso 1 1 calc GR . . . .
H01U H 1.0978 0.8173 0.5994 0.145 Uiso 1 1 calc GR . . . .
C017 C 0.7297(3) 0.6367(2) 0.77286(16) 0.0987(10) Uani 1 1 d . . . . .
H01V H 0.6764 0.6732 0.7851 0.148 Uiso 1 1 calc GR . . . .
H01W H 0.7335 0.5954 0.8013 0.148 Uiso 1 1 calc GR . . . .
H01X H 0.7083 0.6175 0.7333 0.148 Uiso 1 1 calc GR . . . .
C018 C 0.9257(3) 0.61448(17) 0.75093(15) 0.0904(9) Uani 1 1 d . . . . .
H01Y H 0.9017 0.5947 0.7120 0.136 Uiso 1 1 calc GR . . . .
H H 0.9298 0.5738 0.7800 0.136 Uiso 1 1 calc GR . . . .
HA H 0.9972 0.6373 0.7483 0.136 Uiso 1 1 calc GR . . . .
C019 C -0.1161(3) 0.56351(18) 0.31350(19) 0.1048(11) Uani 1 1 d . . . . .
H01Z H -0.0888 0.5427 0.3515 0.157 Uiso 1 1 calc GR . . . .
HB H -0.1140 0.5251 0.2826 0.157 Uiso 1 1 calc GR . . . .
HC H -0.1908 0.5803 0.3171 0.157 Uiso 1 1 calc GR . . . .
C01A C 0.3912(5) 0.5390(2) 0.6007(2) 0.1410(19) Uani 1 1 d . . . . .
H01 H 0.3467 0.5159 0.6310 0.169 Uiso 1 1 calc R . . . .
HD H 0.3680 0.5175 0.5617 0.169 Uiso 1 1 calc R . . . .
C01E C 0.2605(4) 0.6339(3) 0.69136(19) 0.1346(15) Uani 1 1 d . U . . .
H0AA H 0.2628 0.5809 0.7018 0.202 Uiso 0.609(7) 1 calc GR . P A 1
HE H 0.1931 0.6559 0.7043 0.202 Uiso 0.609(7) 1 calc GR . P A 1
HF H 0.3222 0.6596 0.7111 0.202 Uiso 0.609(7) 1 calc GR . P A 1
HG H 0.1904 0.6394 0.6697 0.202 Uiso 0.391(7) 1 calc GR . P A 2
HH H 0.2617 0.6647 0.7273 0.202 Uiso 0.391(7) 1 calc GR . P A 2
HI H 0.2717 0.5816 0.7024 0.202 Uiso 0.391(7) 1 calc GR . P A 2
C01F C 0.2661(5) 0.6429(3) 0.6207(3) 0.1018(18) Uani 0.609(7) 1 d . U P A 1
H1AA H 0.2112 0.6100 0.6010 0.122 Uiso 0.609(7) 1 calc R . P A 1
HJ H 0.2476 0.6950 0.6097 0.122 Uiso 0.609(7) 1 calc R . P A 1
C01G C 0.5090(5) 0.5186(3) 0.6144(3) 0.182(3) Uani 1 1 d . . . . .
H2AA H 0.5531 0.5413 0.5836 0.219 Uiso 1 1 calc R . . . .
HK H 0.5323 0.5412 0.6530 0.219 Uiso 1 1 calc R . . . .
C0AA C 0.5334(6) 0.4358(3) 0.6172(3) 0.194(3) Uani 1 1 d . . . . .
H0AB H 0.4862 0.4120 0.6459 0.233 Uiso 1 1 calc R . . . .
H0AC H 0.5164 0.4134 0.5777 0.233 Uiso 1 1 calc R . . . .
C2 C 0.6498(7) 0.4197(4) 0.6354(4) 0.259(5) Uani 1 1 d . . . . .
H2A H 0.6967 0.4552 0.6160 0.388 Uiso 1 1 calc GR . . . .
H2B H 0.6680 0.3688 0.6234 0.388 Uiso 1 1 calc GR . . . .
H2C H 0.6603 0.4244 0.6786 0.388 Uiso 1 1 calc GR . . . .
C1AA C 0.3608(9) 0.6620(4) 0.6473(4) 0.093(2) Uani 0.391(7) 1 d . U P A 2
H1AB H 0.3490 0.7152 0.6372 0.112 Uiso 0.391(7) 1 calc R . P A 2
H1AC H 0.4305 0.6583 0.6705 0.112 Uiso 0.391(7) 1 calc R . P A 2
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'
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
C004 N001 C006 108.55(17) . . ?
C004 N001 C00R 124.97(17) . . ?
C006 N001 C00R 126.45(18) . . ?
C00D O002 H002 109.5 . . ?
C00Q O003 H003 109.5 . . ?
N001 C004 C005 109.81(17) . . ?
N001 C004 C00F 128.8(2) . . ?
C00F C004 C005 121.4(2) . . ?
C004 C005 C008 105.93(18) . . ?
C00N C005 C004 118.76(18) . . ?
C00N C005 C008 135.31(19) . . ?
N001 C006 C008 108.78(17) . . ?
N001 C006 C00E 129.3(2) . . ?
C00E C006 C008 121.93(18) . . ?
C00D C007 C00U 121.81(19) . . ?
C00G C007 C00D 116.91(19) . . ?
C00G C007 C00U 121.3(2) . . ?
C006 C008 C005 106.93(17) . . ?
C00H C008 C005 134.6(2) . . ?
C00H C008 C006 118.48(18) . . ?
C00E C009 C00B 120.9(2) . . ?
C00E C009 C00I 119.23(19) . . ?
C00I C009 C00B 119.85(19) . . ?
C00P C00A C00Q 117.2(2) . . ?
C00P C00A C00W 120.5(2) . . ?
C00Q C00A C00W 122.30(18) . . ?
C00G C00B C009 121.33(19) . . ?
C00G C00B C00K 117.91(19) . . ?
C00K C00B C009 120.75(19) . . ?
C00J C00C C00L 120.0(2) . . ?
C00P C00C C00J 118.29(19) . . ?
C00P C00C C00L 121.68(19) . . ?
O002 C00D C007 118.15(19) . . ?
O002 C00D C00M 119.42(19) . . ?
C00M C00D C007 122.43(19) . . ?
C006 C00E H00E 120.5 . . ?
C009 C00E C006 118.9(2) . . ?
C009 C00E H00E 120.5 . . ?
C004 C00F H00F 120.2 . . ?
C00L C00F C004 119.6(2) . . ?
C00L C00F H00F 120.2 . . ?
C007 C00G C00B 122.9(2) . . ?
C007 C00G H00G 118.5 . . ?
C00B C00G H00G 118.5 . . ?
C008 C00H H00H 120.2 . . ?
C00I C00H C008 119.5(2) . . ?
C00I C00H H00H 120.2 . . ?
C009 C00I H00I 119.0 . . ?
C00H C00I C009 121.92(19) . . ?
C00H C00I H00I 119.0 . . ?
C00C C00J H00J 118.5 . . ?
C00C C00J C00O 122.9(2) . . ?
C00O C00J H00J 118.5 . . ?
C00B C00K H00K 118.7 . . ?
C00B C00K C00M 122.6(2) . . ?
C00M C00K H00K 118.7 . . ?
C00F C00L C00C 119.2(2) . . ?
C00F C00L C00S 119.27(19) . . ?
C00S C00L C00C 121.5(2) . . ?
C00D C00M C00V 121.92(19) . . ?
C00K C00M C00D 117.21(19) . . ?
C00K C00M C00V 120.87(19) . . ?
C005 C00N H00N 120.1 . . ?
C00S C00N C005 119.8(2) . . ?
C00S C00N H00N 120.1 . . ?
C00J C00O C00Q 116.75(19) . . ?
C00J C00O C00T 120.6(2) . . ?
C00Q C00O C00T 122.62(19) . . ?
C00A C00P H00P 118.8 . . ?
C00C C00P C00A 122.4(2) . . ?
C00C C00P H00P 118.8 . . ?
O003 C00Q C00A 120.1(2) . . ?
O003 C00Q C00O 117.45(19) . . ?
C00A C00Q C00O 122.44(18) . . ?
N001 C00R H00A 108.5 . . ?
N001 C00R H00B 108.5 . . ?
N001 C00R C00Y 115.2(2) . . ?
H00A C00R H00B 107.5 . . ?
C00Y C00R H00A 108.5 . . ?
C00Y C00R H00B 108.5 . . ?
C00L C00S H00S 119.4 . . ?
C00N C00S C00L 121.1(2) . . ?
C00N C00S H00S 119.4 . . ?
C00X C00T C00O 110.8(2) . . ?
C00X C00T C018 110.2(2) . . ?
C017 C00T C00O 111.9(2) . . ?
C017 C00T C00X 106.3(2) . . ?
C017 C00T C018 107.7(3) . . ?
C018 C00T C00O 109.8(2) . . ?
C007 C00U C019 110.2(2) . . ?
C00Z C00U C007 111.2(2) . . ?
C00Z C00U C019 107.3(2) . . ?
C012 C00U C007 110.4(2) . . ?
C012 C00U C00Z 107.0(2) . . ?
C012 C00U C019 110.6(3) . . ?
C010 C00V C00M 111.5(2) . . ?
C010 C00V C013 110.7(2) . . ?
C011 C00V C00M 111.22(19) . . ?
C011 C00V C010 106.4(2) . . ?
C011 C00V C013 106.8(2) . . ?
C013 C00V C00M 110.1(2) . . ?
C014 C00W C00A 111.1(2) . . ?
C014 C00W C016 110.4(2) . . ?
C015 C00W C00A 111.76(19) . . ?
C015 C00W C014 106.5(3) . . ?
C015 C00W C016 106.7(3) . . ?
C016 C00W C00A 110.1(2) . . ?
C00T C00X H00C 109.5 . . ?
C00T C00X H00D 109.5 . . ?
C00T C00X H00L 109.5 . . ?
H00C C00X H00D 109.5 . . ?
H00C C00X H00L 109.5 . . ?
H00D C00X H00L 109.5 . . ?
C00R C00Y H00Y 103.5 . . ?
C00R C00Y C01A 109.3(3) . . ?
C01A C00Y H00Y 103.5 . . ?
C01F C00Y C00R 122.9(4) . . ?
C01F C00Y H00Y 103.5 . . ?
C01F C00Y C01A 111.9(4) . . ?
C1AA C00Y C00R 124.3(4) . . ?
C1AA C00Y C01A 120.5(5) . . ?
C00U C00Z H00M 109.5 . . ?
C00U C00Z H00O 109.5 . . ?
C00U C00Z H00Q 109.5 . . ?
H00M C00Z H00O 109.5 . . ?
H00M C00Z H00Q 109.5 . . ?
H00O C00Z H00Q 109.5 . . ?
C00V C010 H01A 109.5 . . ?
C00V C010 H01B 109.5 . . ?
C00V C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00V C011 H01D 109.5 . . ?
C00V C011 H01E 109.5 . . ?
C00V C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00U C012 H01G 109.5 . . ?
C00U C012 H01H 109.5 . . ?
C00U C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00V C013 H01J 109.5 . . ?
C00V C013 H01K 109.5 . . ?
C00V C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00W C014 H01M 109.5 . . ?
C00W C014 H01N 109.5 . . ?
C00W C014 H01O 109.5 . . ?
H01M C014 H01N 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C00W C015 H01P 109.5 . . ?
C00W C015 H01Q 109.5 . . ?
C00W C015 H01R 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
H01P C015 H01R 109.5 . . ?
H01Q C015 H01R 109.5 . . ?
C00W C016 H01S 109.5 . . ?
C00W C016 H01T 109.5 . . ?
C00W C016 H01U 109.5 . . ?
H01S C016 H01T 109.5 . . ?
H01S C016 H01U 109.5 . . ?
H01T C016 H01U 109.5 . . ?
C00T C017 H01V 109.5 . . ?
C00T C017 H01W 109.5 . . ?
C00T C017 H01X 109.5 . . ?
H01V C017 H01W 109.5 . . ?
H01V C017 H01X 109.5 . . ?
H01W C017 H01X 109.5 . . ?
C00T C018 H01Y 109.5 . . ?
C00T C018 H 109.5 . . ?
C00T C018 HA 109.5 . . ?
H01Y C018 H 109.5 . . ?
H01Y C018 HA 109.5 . . ?
H C018 HA 109.5 . . ?
C00U C019 H01Z 109.5 . . ?
C00U C019 HB 109.5 . . ?
C00U C019 HC 109.5 . . ?
H01Z C019 HB 109.5 . . ?
H01Z C019 HC 109.5 . . ?
HB C019 HC 109.5 . . ?
C00Y C01A H01 108.7 . . ?
C00Y C01A HD 108.7 . . ?
H01 C01A HD 107.6 . . ?
C01G C01A C00Y 114.2(4) . . ?
C01G C01A H01 108.7 . . ?
C01G C01A HD 108.7 . . ?
H0AA C01E HE 109.5 . . ?
H0AA C01E HF 109.5 . . ?
HE C01E HF 109.5 . . ?
HG C01E HH 109.5 . . ?
HG C01E HI 109.5 . . ?
HH C01E HI 109.5 . . ?
C01F C01E H0AA 109.5 . . ?
C01F C01E HE 109.5 . . ?
C01F C01E HF 109.5 . . ?
C1AA C01E HG 109.5 . . ?
C1AA C01E HH 109.5 . . ?
C1AA C01E HI 109.5 . . ?
C00Y C01F C01E 113.6(5) . . ?
C00Y C01F H1AA 108.9 . . ?
C00Y C01F HJ 108.9 . . ?
C01E C01F H1AA 108.9 . . ?
C01E C01F HJ 108.9 . . ?
H1AA C01F HJ 107.7 . . ?
C01A C01G H2AA 108.4 . . ?
C01A C01G HK 108.4 . . ?
H2AA C01G HK 107.5 . . ?
C0AA C01G C01A 115.5(6) . . ?
C0AA C01G H2AA 108.4 . . ?
C0AA C01G HK 108.4 . . ?
C01G C0AA H0AB 109.1 . . ?
C01G C0AA H0AC 109.1 . . ?
H0AB C0AA H0AC 107.8 . . ?
C2 C0AA C01G 112.6(7) . . ?
C2 C0AA H0AB 109.1 . . ?
C2 C0AA H0AC 109.1 . . ?
C0AA C2 H2A 109.5 . . ?
C0AA C2 H2B 109.5 . . ?
C0AA C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00Y C1AA C01E 115.6(7) . . ?
C00Y C1AA H1AB 108.4 . . ?
C00Y C1AA H1AC 108.4 . . ?
C01E C1AA H1AB 108.4 . . ?
C01E C1AA H1AC 108.4 . . ?
H1AB C1AA H1AC 107.4 . . ?
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
N001 C004 1.380(3) . ?
N001 C006 1.384(2) . ?
N001 C00R 1.446(3) . ?
O002 H002 0.8200 . ?
O002 C00D 1.375(2) . ?
O003 H003 0.8200 . ?
O003 C00Q 1.374(2) . ?
C004 C005 1.407(3) . ?
C004 C00F 1.391(3) . ?
C005 C008 1.446(3) . ?
C005 C00N 1.391(3) . ?
C006 C008 1.412(3) . ?
C006 C00E 1.386(3) . ?
C007 C00D 1.411(3) . ?
C007 C00G 1.386(3) . ?
C007 C00U 1.540(3) . ?
C008 C00H 1.390(3) . ?
C009 C00B 1.488(3) . ?
C009 C00E 1.384(3) . ?
C009 C00I 1.405(3) . ?
C00A C00P 1.394(3) . ?
C00A C00Q 1.399(3) . ?
C00A C00W 1.544(3) . ?
C00B C00G 1.389(3) . ?
C00B C00K 1.391(3) . ?
C00C C00J 1.384(3) . ?
C00C C00L 1.487(3) . ?
C00C C00P 1.381(3) . ?
C00D C00M 1.401(3) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00L 1.378(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00I 1.375(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00O 1.385(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.391(3) . ?
C00L C00S 1.413(3) . ?
C00M C00V 1.537(3) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.382(3) . ?
C00O C00Q 1.410(3) . ?
C00O C00T 1.546(3) . ?
C00P H00P 0.9300 . ?
C00R H00A 0.9700 . ?
C00R H00B 0.9700 . ?
C00R C00Y 1.511(4) . ?
C00S H00S 0.9300 . ?
C00T C00X 1.534(4) . ?
C00T C017 1.531(4) . ?
C00T C018 1.540(4) . ?
C00U C00Z 1.527(4) . ?
C00U C012 1.525(4) . ?
C00U C019 1.541(4) . ?
C00V C010 1.534(4) . ?
C00V C011 1.525(3) . ?
C00V C013 1.536(4) . ?
C00W C014 1.534(4) . ?
C00W C015 1.526(4) . ?
C00W C016 1.538(4) . ?
C00X H00C 0.9600 . ?
C00X H00D 0.9600 . ?
C00X H00L 0.9600 . ?
C00Y H00Y 0.9800 . ?
C00Y C01A 1.546(5) . ?
C00Y C01F 1.385(6) . ?
C00Y C1AA 1.247(9) . ?
C00Z H00M 0.9600 . ?
C00Z H00O 0.9600 . ?
C00Z H00Q 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C014 H01M 0.9600 . ?
C014 H01N 0.9600 . ?
C014 H01O 0.9600 . ?
C015 H01P 0.9600 . ?
C015 H01Q 0.9600 . ?
C015 H01R 0.9600 . ?
C016 H01S 0.9600 . ?
C016 H01T 0.9600 . ?
C016 H01U 0.9600 . ?
C017 H01V 0.9600 . ?
C017 H01W 0.9600 . ?
C017 H01X 0.9600 . ?
C018 H01Y 0.9600 . ?
C018 H 0.9600 . ?
C018 HA 0.9600 . ?
C019 H01Z 0.9600 . ?
C019 HB 0.9600 . ?
C019 HC 0.9600 . ?
C01A H01 0.9700 . ?
C01A HD 0.9700 . ?
C01A C01G 1.490(7) . ?
C01E H0AA 0.9600 . ?
C01E HE 0.9600 . ?
C01E HF 0.9600 . ?
C01E HG 0.9600 . ?
C01E HH 0.9600 . ?
C01E HI 0.9600 . ?
C01E C01F 1.573(7) . ?
C01E C1AA 1.668(9) . ?
C01F H1AA 0.9700 . ?
C01F HJ 0.9700 . ?
C01G H2AA 0.9700 . ?
C01G HK 0.9700 . ?
C01G C0AA 1.487(6) . ?
C0AA H0AB 0.9700 . ?
C0AA H0AC 0.9700 . ?
C0AA C2 1.478(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1AA H1AB 0.9700 . ?
C1AA H1AC 0.9700 . ?
