#------------------------------------------------------------------------------
#$Date: 2021-06-03 22:12:46 +0300 (Thu, 03 Jun 2021) $
#$Revision: 265727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518767.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_4518767
loop_
_publ_author_name
'Li, Tao'
'McCabe, Karl N.'
'Maron, Laurent'
'Leng, Xuebing'
'Chen, Yaofeng'
_publ_section_title
;
 Organocalcium Complex-Catalyzed Selective Redistribution of ArSiH3 or
 Ar(alkyl)SiH2 to Ar3SiH or Ar2(alkyl)SiH
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              6348
_journal_page_last               6356
_journal_paper_doi               10.1021/acscatal.1c00463
_journal_year                    2021
_chemical_formula_moiety         'C27 H48 Ca N4'
_chemical_formula_sum            'C27 H48 Ca N4'
_chemical_formula_weight         468.77
_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
_audit_creation_date             2019-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                115.2200(10)
_cell_angle_beta                 107.4360(10)
_cell_angle_gamma                94.0400(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9232(2)
_cell_length_b                   13.1316(3)
_cell_length_c                   14.5808(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      3.13
_cell_volume                     1596.11(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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_temperature      169.97
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19202
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.901
_diffrn_reflns_theta_min         3.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8146.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+1.0025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5297
_reflns_number_total             6017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00463_si_005.cif
_cod_data_source_block           mj19494_0m
_cod_database_code               4518767
_shelx_shelxl_version_number     2016/6
_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   0.943
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ca1 Ca 0.50747(4) 0.54565(4) 0.13608(3) 0.03273(15) Uani 1 1 d . . . . .
H H 0.588(4) 0.600(3) 0.031(3) 0.065(9) Uiso 1 1 d . . . . .
N1 N 0.7112(2) 0.67792(16) 0.29841(15) 0.0377(4) Uani 1 1 d . . . . .
N2 N 0.5934(2) 0.43233(18) 0.22469(17) 0.0444(5) Uani 1 1 d . . . . .
N3 N 0.2936(2) 0.44788(17) 0.16183(17) 0.0425(5) Uani 1 1 d . . . . .
N4 N 0.3009(2) 0.66309(18) 0.13945(17) 0.0433(5) Uani 1 1 d . . . . .
C1 C 0.9787(3) 0.7248(2) 0.3806(2) 0.0541(7) Uani 1 1 d . . . . .
H1A H 1.008363 0.754617 0.336671 0.081 Uiso 1 1 calc GR . . . .
H1B H 1.050465 0.684836 0.404229 0.081 Uiso 1 1 calc GR . . . .
H1C H 0.972240 0.789134 0.444543 0.081 Uiso 1 1 calc GR . . . .
C2 C 0.8323(2) 0.6410(2) 0.31309(17) 0.0372(5) Uani 1 1 d . . . . .
C3 C 0.8372(3) 0.5227(2) 0.2746(2) 0.0420(5) Uani 1 1 d . . . . .
H3 H 0.925298 0.505479 0.265751 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7306(3) 0.4266(2) 0.24743(19) 0.0410(5) Uani 1 1 d . . . . .
C5 C 0.7881(3) 0.3212(2) 0.2541(2) 0.0513(6) Uani 1 1 d . . . . .
C6 C 0.4810(3) 0.3515(3) 0.2215(3) 0.0566(7) Uani 1 1 d . . . . .
H6A H 0.522312 0.326573 0.277236 0.068 Uiso 1 1 calc R . . . .
H6B H 0.441767 0.282099 0.149140 0.068 Uiso 1 1 calc R . . . .
C7 C 0.3605(3) 0.4123(3) 0.2440(2) 0.0519(6) Uani 1 1 d . . . . .
H7A H 0.285318 0.359602 0.245119 0.062 Uiso 1 1 calc R . . . .
H7B H 0.400950 0.481338 0.316647 0.062 Uiso 1 1 calc R . . . .
C8 C 0.2083(3) 0.5335(3) 0.2003(3) 0.0600(7) Uani 1 1 d . . . . .
H8A H 0.264406 0.590714 0.277127 0.072 Uiso 1 1 calc R . . . .
H8B H 0.117496 0.493674 0.197400 0.072 Uiso 1 1 calc R . . . .
C9 C 0.1718(3) 0.5949(3) 0.1344(3) 0.0606(7) Uani 1 1 d . . . . .
H9A H 0.115597 0.537582 0.057543 0.073 Uiso 1 1 calc R . . . .
H9B H 0.109275 0.647211 0.160549 0.073 Uiso 1 1 calc R . . . .
C10 C 0.2617(4) 0.6772(3) 0.0402(3) 0.0665(8) Uani 1 1 d . . . . .
H10A H 0.347043 0.720194 0.040824 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.184589 0.719786 0.038136 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.227413 0.600859 -0.024208 0.100 Uiso 1 1 calc GR . . . .
C11 C 0.3491(3) 0.7766(2) 0.2350(2) 0.0583(7) Uani 1 1 d . . . . .
H11A H 0.371014 0.767292 0.300811 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.272156 0.819111 0.230539 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.436442 0.819596 0.238012 0.087 Uiso 1 1 calc GR . . . .
C12 C 0.1985(3) 0.3468(3) 0.0603(3) 0.0616(7) Uani 1 1 d . . . . .
H12A H 0.165011 0.369309 0.002693 0.092 Uiso 1 1 calc GR . . . .
H12B H 0.114658 0.317151 0.071452 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.252397 0.286447 0.038819 0.092 Uiso 1 1 calc GR . . . .
C13 C 0.6865(4) 0.2055(3) 0.1626(3) 0.0697(8) Uani 1 1 d . . . . .
H13A H 0.605965 0.186973 0.182946 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.740449 0.144308 0.151339 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.648039 0.211292 0.095236 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.8075(4) 0.3323(3) 0.3672(3) 0.0737(9) Uani 1 1 d . . . . .
H14A H 0.876034 0.405281 0.423866 0.111 Uiso 1 1 calc GR . . . .
H14B H 0.845236 0.267490 0.373274 0.111 Uiso 1 1 calc GR . . . .
H14C H 0.713643 0.331064 0.376398 0.111 Uiso 1 1 calc GR . . . .
C15 C 0.9352(3) 0.3181(3) 0.2417(3) 0.0587(7) Uani 1 1 d . . . . .
H15A H 0.928721 0.318855 0.173642 0.088 Uiso 1 1 calc GR . . . .
H15B H 0.963374 0.247589 0.240359 0.088 Uiso 1 1 calc GR . . . .
H15C H 1.008009 0.385936 0.303307 0.088 Uiso 1 1 calc GR . . . .
C16 C 0.7142(2) 0.7957(2) 0.36495(18) 0.0411(5) Uani 1 1 d . . . . .
C17 C 0.6688(3) 0.8188(2) 0.4543(2) 0.0487(6) Uani 1 1 d . . . . .
C18 C 0.6611(3) 0.9312(3) 0.5174(2) 0.0628(8) Uani 1 1 d . . . . .
H18 H 0.631882 0.947944 0.577667 0.075 Uiso 1 1 calc R . . . .
C19 C 0.6952(4) 1.0188(3) 0.4940(3) 0.0672(8) Uani 1 1 d . . . . .
H19 H 0.690019 1.095179 0.538445 0.081 Uiso 1 1 calc R . . . .
C20 C 0.7366(3) 0.9958(2) 0.4062(3) 0.0598(7) Uani 1 1 d . . . . .
H20 H 0.758249 1.056636 0.390290 0.072 Uiso 1 1 calc R . . . .
C21 C 0.7474(3) 0.8844(2) 0.3401(2) 0.0471(6) Uani 1 1 d . . . . .
C22 C 0.7934(3) 0.8652(2) 0.2450(2) 0.0536(6) Uani 1 1 d . . . . .
H22 H 0.799557 0.782533 0.208908 0.064 Uiso 1 1 calc R . . . .
C23 C 0.6814(4) 0.8873(3) 0.1597(3) 0.0640(8) Uani 1 1 d . . . . .
H23A H 0.590975 0.828123 0.125001 0.096 Uiso 1 1 calc GR . . . .
H23B H 0.720141 0.884043 0.104307 0.096 Uiso 1 1 calc GR . . . .
H23C H 0.662193 0.963910 0.195750 0.096 Uiso 1 1 calc GR . . . .
C24 C 0.9429(4) 0.9418(3) 0.2807(4) 0.0795(10) Uani 1 1 d . . . . .
H24A H 0.936001 1.022761 0.306759 0.119 Uiso 1 1 calc GR . . . .
H24B H 0.974746 0.917812 0.218581 0.119 Uiso 1 1 calc GR . . . .
H24C H 1.013252 0.933733 0.339323 0.119 Uiso 1 1 calc GR . . . .
C25 C 0.6337(3) 0.7221(3) 0.4798(2) 0.0538(7) Uani 1 1 d . . . . .
H25 H 0.598950 0.648319 0.409769 0.065 Uiso 1 1 calc R . . . .
C26 C 0.7656(5) 0.7108(4) 0.5556(3) 0.0903(12) Uani 1 1 d . . . . .
H26A H 0.842811 0.703169 0.525756 0.135 Uiso 1 1 calc GR . . . .
H26B H 0.741088 0.642183 0.563596 0.135 Uiso 1 1 calc GR . . . .
H26C H 0.798980 0.779770 0.626995 0.135 Uiso 1 1 calc GR . . . .
C27 C 0.5124(4) 0.7337(3) 0.5259(3) 0.0719(9) Uani 1 1 d . . . . .
H27A H 0.548564 0.797802 0.600313 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.480727 0.661745 0.526559 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.430258 0.749084 0.480226 0.108 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Ca Ca 0.3953 1.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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
Ca1 Ca1 H 37.2(8) 2_665 2_665 ?
Ca1 Ca1 H 36.4(8) 2_665 . ?
H Ca1 H 73.6(13) . 2_665 ?
N1 Ca1 Ca1 124.81(5) . 2_665 ?
N1 Ca1 H 152.4(8) . 2_665 ?
N1 Ca1 H 92.1(8) . . ?
N1 Ca1 N3 117.34(7) . . ?
N1 Ca1 N4 103.41(6) . . ?
N1 Ca1 C2 21.81(6) . . ?
N1 Ca1 C4 64.42(6) . . ?
N2 Ca1 Ca1 119.27(6) . 2_665 ?
N2 Ca1 H 131.8(8) . . ?
N2 Ca1 H 96.4(8) . 2_665 ?
N2 Ca1 N1 75.41(7) . . ?
N2 Ca1 N3 70.31(7) . . ?
N2 Ca1 N4 132.80(7) . . ?
N2 Ca1 C2 62.81(6) . . ?
N2 Ca1 C4 21.04(6) . . ?
N3 Ca1 Ca1 117.58(5) . 2_665 ?
N3 Ca1 H 83.0(8) . 2_665 ?
N3 Ca1 H 148.7(8) . . ?
N3 Ca1 N4 69.00(6) . . ?
N3 Ca1 C2 122.59(6) . . ?
N3 Ca1 C4 91.33(6) . . ?
N4 Ca1 Ca1 100.34(5) . 2_665 ?
N4 Ca1 H 95.2(8) . . ?
N4 Ca1 H 101.4(8) . 2_665 ?
N4 Ca1 C2 125.18(6) . . ?
N4 Ca1 C4 149.68(6) . . ?
C2 Ca1 Ca1 113.38(4) . 2_665 ?
C2 Ca1 H 131.7(8) . 2_665 ?
C2 Ca1 H 88.7(8) . . ?
C2 Ca1 C4 46.89(6) . . ?
C4 Ca1 Ca1 109.35(5) . 2_665 ?
C4 Ca1 H 112.2(8) . . ?
C4 Ca1 H 98.7(8) . 2_665 ?
C2 N1 Ca1 115.32(15) . . ?
C2 N1 C16 119.56(19) . . ?
C16 N1 Ca1 124.15(14) . . ?
C4 N2 Ca1 118.07(15) . . ?
C4 N2 C6 124.2(2) . . ?
C6 N2 Ca1 115.57(16) . . ?
C7 N3 Ca1 105.96(14) . . ?
C7 N3 C8 110.8(2) . . ?
C7 N3 C12 110.0(2) . . ?
C8 N3 Ca1 108.70(15) . . ?
C12 N3 Ca1 111.98(16) . . ?
C12 N3 C8 109.4(2) . . ?
C9 N4 Ca1 109.34(15) . . ?
C9 N4 C10 108.1(2) . . ?
C10 N4 Ca1 107.00(17) . . ?
C11 N4 Ca1 112.09(15) . . ?
C11 N4 C9 110.7(2) . . ?
C11 N4 C10 109.4(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Ca1 42.87(11) . . ?
N1 C2 C1 121.3(2) . . ?
N1 C2 C3 124.1(2) . . ?
C1 C2 Ca1 155.40(17) . . ?
C3 C2 Ca1 85.29(13) . . ?
C3 C2 C1 114.5(2) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 C2 129.7(2) . . ?
C4 C3 H3 115.2 . . ?
N2 C4 Ca1 40.89(11) . . ?
N2 C4 C3 119.9(2) . . ?
N2 C4 C5 124.0(2) . . ?
C3 C4 Ca1 84.31(14) . . ?
C3 C4 C5 116.0(2) . . ?
C5 C4 Ca1 153.87(17) . . ?
C13 C5 C4 111.9(2) . . ?
C13 C5 C14 111.2(3) . . ?
C14 C5 C4 108.4(2) . . ?
C15 C5 C4 112.1(2) . . ?
C15 C5 C13 105.6(3) . . ?
C15 C5 C14 107.5(2) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
N2 C6 C7 108.3(2) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
N3 C7 C6 111.9(2) . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
N3 C8 C9 112.5(2) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N4 C9 C8 113.0(2) . . ?
N4 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 116.4(2) . . ?
C21 C16 N1 122.9(2) . . ?
C21 C16 C17 120.5(2) . . ?
C16 C17 C25 119.7(2) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C25 121.7(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C22 123.1(2) . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C22 118.5(3) . . ?
C21 C22 H22 108.0 . . ?
C21 C22 C23 111.6(2) . . ?
C21 C22 C24 112.5(3) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 108.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.2 . . ?
C17 C25 C27 113.3(3) . . ?
C26 C25 C17 111.9(3) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 109.8(3) . . ?
C27 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Ca1 Ca1 3.5741(8) 2_665 ?
Ca1 H 2.25(3) . ?
Ca1 H 2.21(3) 2_665 ?
Ca1 N1 2.4166(19) . ?
Ca1 N2 2.402(2) . ?
Ca1 N3 2.6074(19) . ?
Ca1 N4 2.650(2) . ?
Ca1 C2 3.211(2) . ?
Ca1 C4 3.237(2) . ?
N1 C2 1.320(3) . ?
N1 C16 1.425(3) . ?
N2 C4 1.317(3) . ?
N2 C6 1.461(3) . ?
N3 C7 1.462(3) . ?
N3 C8 1.474(3) . ?
N3 C12 1.469(3) . ?
N4 C9 1.474(3) . ?
N4 C10 1.477(3) . ?
N4 C11 1.457(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.512(3) . ?
C2 C3 1.419(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(3) . ?
C4 C5 1.563(3) . ?
C5 C13 1.535(4) . ?
C5 C14 1.543(4) . ?
C5 C15 1.524(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.483(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.423(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.390(4) . ?
C17 C25 1.513(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(4) . ?
C21 C22 1.514(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.547(4) . ?
C22 C24 1.538(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.502(5) . ?
C25 C27 1.531(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 -0.123 0.000 0.000 296.1 16.4 ?
2 0.500 0.500 0.500 57.2 0.0 ?
